MELTING5.2.0/0000755000175000017500000000000012371207646012060 5ustar marinemarineMELTING5.2.0/ChangeLog0000644000175000017500000002623012371207646013635 0ustar marinemarine[05/08/2014]Marine Dumousseau (marine@ebi.ac.uk) Added parameters for consecutive locked nucleic acids and single mismatch in consecutive locked nucleic acids from Owczarzy et al. 2011 Updated version to 5.2.0 [23/05/2014]Marine Dumousseau (marine@ebi.ac.uk) Fixed a bug in Locked nucleic acids formula which did not deal with terminal locked nucleic acids Updated version to 5.1.2 [06/02/2014]Marine Dumousseau (marine@ebi.ac.uk) Update documentation Added batch script to run MELTING 5 with a file containing different sequences [04/10/2013]William John Gowers (gowersj@babraham.ac.uk) Added MELTING GUI for MELTING 5.x. Updated version to 5.1.1 [09/08/2013]William John Gowers (gowersj@babraham.ac.uk) Added new thermodynamic parameters for DNA/RNA duplexes from Watkins et al. (2010). Nucl. Acids Res. 39, 1894-1902. [10/02/2013]Marine Dumousseau (marine@ebi.ac.uk) Thanks to Richard Owczarzy: Fixed typos in some thermodynamic parameters: - bom00 model. GA/C- parameters are dH = -2.1 kcal/mol and dS = -3.9 in the paper - san05 inosing model. Paramaters rounded to -6.0 kcal/mol. The paper reports -5.6 kcal/mol enthalpy. - xia98 model. Parameters rounded into -6.8 kcal/mol. published -6.82 kcal/mol - san04 bulge loop model. The sign of the entropy parameters are wrong. - ser08 dangling ends model. The sign of some parameters (5' dangling ends) are wrong. Added new GU parameters from from Serra et al., Biochemistry (2012) 51, 3508-3522. They are now the default parameters for GU base pairs. version 5.1.0 [06/11/2012]Marine Dumousseau (marine@ebi.ac.uk) Fix default path to NN files version 5.0.6 [07/03/2012]Marine Dumousseau (marine@ebi.ac.uk) Updated the documentation. The factor F cannot be 2 when the oligonucleotides are not self complementary and one strand is in excess. In this case, F should be 1. version 5.0.5 [07/01/2011]Marine Dumousseau (marine@ebi.ac.uk) Changed the installation script When melting is used without arguments, now displays the help version 5.0.4 [02/11/2009] Marine Dumousseau (marine@ebi.ac.uk) Changed the MELTING 5 documentations (references and acknoledgement) Changed the files in the testResults folder. version 5.0.3 [23/10/2009] Marine Dumousseau (marine@ebi.ac.uk) Fixed some bugs in the inosine and single mismatch files. Added other tests. Changed the JAR File. Fixed a bug for the hydroxyadenine model. Put by 'all97' as default DNA Crick's pair thermodynamic model version 5.0.2 [14/10/2009] Marine Dumousseau (marine@ebi.ac.uk) Fixed some bugs in the melting.bib file. version 5.0.1 [08/10/09] Marine Dumousseau (marine@ebi.ac.uk) Fixed some bugs in the Javadoc. Created a build.xml file and buildProject.sh to build the project. [28/08/09] Marine Dumousseau (marine@ebi.ac.uk) Fixed a bug for the option -O in OptionManagement. Created the CompatibleMain class which allow a compatibility between MELTING 4 and MELTING 5 options (except for the option '-q'). [17/08/09] Marine Dumousseau (marine@ebi.ac.uk) Version 5 in Java. New thermodynamic models and parameters for : Crick's pair, single mismatch, tandem mismatch, internal loop, single dangling end, double dangling end, long dangling end (only poly A), inosine, hydroxyadenine, azobenzene, locked nucleic acids, single bulge loop, long bulge loop. New corrections for sodium, magnesium or mixed Na, Mg. New corrections for DMSO and formamide. [01/JUN/2009] Marine Dumousseau (marine@ebi.ac.uk) tkmelting.1, tkmelting.1.xml and melting-gui.desktop added. acknoledgements updated in the different documentation files. version 4.3b [15/APR/2009] Marine Dumousseau (marine@ebi.ac.uk) mac executable added. [14/APR/2009] Marine Dumousseau (marine@ebi.ac.uk) Index.html added to the DOC folder. linux 64 bits executable added. [03/APR/2009] Marine Dumousseau (marine@ebi.ac.uk) Documentation modified. [31/MAR/2009] Marine Dumousseau (marine@ebi.ac.uk) mistakes in the thermodynamic tables corrected. Documentation modification. [31/MAR/2009] Marine Dumousseau (marine@ebi.ac.uk) inosine parameters added [30/MAR/2009] Marine Dumousseau (marine@ebi.ac.uk) Perl interface bugs correction and move some files. Calcul.c and melting.c bugs correction. [27/MAR/2009] Marine Dumousseau (marine@ebi.ac.uk) Correction of the function which computes the fraction of GC base pairs. We can now take in account the mismatches CXor GX and inosine mismatches IG or IC. New parameters of Santalucia added [26/MAR/2009] Marine Dumousseau (marine@ebi.ac.uk) add the inosine parameters. (from Santalucia 2005 for DNA duplexes and from Brent M. Znosko 2007 for RNA duplexes (only IU base pairs)). add the option -i for enter a new set of inosine parameters. version 4.3 [25/MAR/2009] Marine Dumousseau (marine@ebi.ac.uk) add the magnesium correction. (algorithm from Owczarzy 2008, only for DNA/DNA duplexes) add the options -k, -t, -G for the potassium, tris and magnesium concentration. The Tris+ concentration is about the half of total Tris concentration. version 4.3 [24/MAR/2009] Marine Dumousseau (marine@ebi.ac.uk) Fix mistakes in the calorimetric table sug95a.nn. version 4.2i [08/AUG/2007] Nicolas Le Novère (lenov@ebi.ac.uk) Move from isolatin-1 to utf-8 version 4.2h [06/SEP/2004] Nicolas Le Novère (lenov@ebi.ac.uk) Fix mistakes in the calorimetric table xia98a.nn. version 4.2g [20/MAY/2004] Nicolas Le Novère (lenov@ebi.ac.uk) Fix a mistake in the calorimetric table xia98a.nn. Thanks to Wong Chee Hong (wongch@bii.a-star.edu.sg) version 4.2f [10/APR/2003] Nicolas Le Novère (lenov@pasteur.fr) Minor modification of the verbose output. version 4.2e [11/FEB/2003] Nicolas Le Novère (lenov@pasteur.fr) Modification of the documentation, regarding the correction of strand concentration. version 4.2d [03/OCT/2002] Nicolas Le Novère (lenov@pasteur.fr) Bug fix: An amazingly obvious mistake was introduced in the approximate mode. The fractional GC was used instead of the percent GC (Personnal view: The approximate mode is a crap anyway). version 4.2c [14/MAY/2002] Nicolas Le Novère (lenov@pasteur.fr) Bug fix: a break was forgotten in the big switch decoding the options. Also the output of long messages did not comply with ISO restrictions on string length. I split the strings. Thanks to Mauro Petrillo. version 4.2b [18/FEB/2002] Nicolas Le Novère (lenov@pasteur.fr) The threshold between exact and approximative computation is now controlled by an option. version 4.2 [14/FEB/2002] Nicolas Le Novère (lenov@pasteur.fr) Correction of a typo in all97a.nn An entropic factor was changed from -22.5 to -22.7 cal.M-1.K-1 version 4.1h [19/NOV/2001] Nicolas Le Novère (lenov@pasteur.fr) Corrections of the script profil.pl version 4.1g [18/MAY/2001] Nicolas Le Novère (nl223@cus.cam.ac.uk) Typographical mistake in decode.c:read_mm() If the environment variable was undefined, or there was no readable file at the specified place, the default defined at compilation was not read. Several minor editing of the error messages. Modification of the Tk interface. version 4.1f [03/MAY/2001] Nicolas Le Novère (nl223@cus.cam.ac.uk) Big mistake in documentation (relative to the correction of nucleic acid concentration). Took advantage to improve the documentation (including benchmark results). Minor correction of usage function. version 4.1e [29/APR/2001] Nicolas Le Novère (nl223@cus.cam.ac.uk) No need to enter a useless concentration of nucleic acid when using the approximative mode. Small (but important) edit of the script multi.pl. Addition of a benchmark in the directory TEST, which compare various methods, NN sets, and salt corrections. version 4.1d [20/APR/2001] Nicolas Le Novère (nl223@cus.cam.ac.uk) Correction of several critical bugs in the reading of paramaeters for mismatches and dangling ends. The format of the file containing the parameters for mismatches is modified (the undetermined Crick's pair were previously commented out. They are now included with parameters equal to 99999). version 4.1c [10/APR/2001] Nicolas Le Novère (nl223@cus.cam.ac.uk) Correction of the code to prepare the implementation of dnarna and rnarna mismatches and dangling ends. Correction of the makefile for unices version 4.1b [29/MAR/2001] Nicolas Le Novère (nl223@cus.cam.ac.uk) Implementation of the dangling ends analysis. Addition of a several security corrections (strcpy -> strncpy, check of malloc success ...). Improvement of the makefile for Unices. Simplification of the declaration of PATH for the nnfiles. [07/AUG/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) version 4f. Mistakes in the NN file san96a.nn found by Leo Schalkwyk (l.schalkwyk@iop.kcl.ac.uk) [05/JUN/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) version 4e. Correction of the output to stderr et stdout (number of spaces leading the lines). New perlTk interface. [26/APR/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) version 4d. Typos in the code and the perl/Tk interface (unit of entropy was given as J.Mol-1 instead J.Mol-1.K-1) [24/APR/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) version 4c. Addition of a script (profil.pl) allowing an iterative computation along a sequence, by sliding a window of a specified width. Minor modifications of the documentation. [09/FEB/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) version 4b. Some fixes of the program output and of the documentation. Handle of the references in the parameter files modified. [08/FEB/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) MELTING4 release version. Corrections on the advice of Nicolas Joly. Improved documentation. [05/FEB/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) Changed the behaviour of options -v and -q. Improved documentation. [29/JAN/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) Fixed bugs in the interactive mode. Improved online help (option -h). Fixed a lot of bugs or unpleasant features in the option parsing. Changed the behaviour of options -A and -H. The former has now always precedence over the latter regarding the et of NN parameters. [27/JAN/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) Second beta version. Correction of some NN files. Modifications of documentation. [26/JAN/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) First beta version. The program can now take in account mismatched hybridisations. Correction of a bug in the screening of Crick'pair. [24/JAN/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) alpha5. The program can now read a file containing the nearest-neighbor parameters for some mismatched Crick's pairs. [18/JAN/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) on suggestion of Nicolas Joly (njoly@pasteur.fr) alpha3 and alpha4. Code correction only. [17/JAN/2000] Nicolas Le Novère (nl223@cus.cam.ac.uk) alpha2. Modified the system to localize files containing set of nn parameters. Now a directory is defined at compilation by preprocessor directive. However, an environment variable can be defined, which targets a directory where to find a nn file. If it was not found there, it will be searched in the default directory. Therefore, a user can define its own set of parameters, while still using those installed with melting. MELTING5.2.0/build.xml0000644000175000017500000000604612371207646013707 0ustar marinemarine MELTING5.2.0/javadoc/0000755000175000017500000000000012371207646013467 5ustar marinemarineMELTING5.2.0/javadoc/index-files/0000755000175000017500000000000012371207646015676 5ustar marinemarineMELTING5.2.0/javadoc/index-files/index-22.html0000644000175000017500000002057612371207646020126 0ustar marinemarine Z-Index
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Z

Znosko071x2Loop - Class in melting.patternModels.InternalLoops
This class represents the 1x2 internal loop model zno07.
Znosko071x2Loop() - Constructor for class melting.patternModels.InternalLoops.Znosko071x2Loop
 
Znosko07Inosine - Class in melting.patternModels.wobble
This class represents the inosine model zno07.
Znosko07Inosine() - Constructor for class melting.patternModels.wobble.Znosko07Inosine
 
Znosko07mm - Class in melting.patternModels.singleMismatch
This class represents the single mismatch model zno07.
Znosko07mm() - Constructor for class melting.patternModels.singleMismatch.Znosko07mm
 
Znosko08mm - Class in melting.patternModels.singleMismatch
This class represents the single mismatch model zno08.
Znosko08mm() - Constructor for class melting.patternModels.singleMismatch.Znosko08mm
 
ZnoskoMethod - Class in melting.patternModels.singleMismatch
This class represents the single mismatch model from Znosco et al, 2007, 2008.
ZnoskoMethod() - Constructor for class melting.patternModels.singleMismatch.ZnoskoMethod
 
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MELTING5.2.0/javadoc/index-files/index-1.html0000644000175000017500000004235412371207646020041 0ustar marinemarine A-Index
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A

a - Variable in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
 
addData(HashMap<String, Thermodynamics>) - Method in class melting.DataCollect
add all of the mappings from the specified HashMap to the data of DataCollect.
addLayoutComponent(Component, Object) - Method in class meltinggui.MeltingLayout
Adds a component to the layout, specifying that it belongs either to the label group or to the input group, according to the constraint given.
addLayoutComponent(String, Component) - Method in class meltinggui.MeltingLayout
Deprecated.
Only here because the interface demands it. Replaced by addLayoutComponent(Component, Object).
addObserver(Observer) - Method in class meltinggui.frames.MeltingFrame
Adds an observer to the melting frame observable.
addObserver(Observer) - Method in class meltinggui.frames.OuterFrame
Adds an observer to the melting frame.
addResult(double, double) - Method in class melting.Environment
increments the ThermoResult enthalpy and ThermoResult entropy of Environment.
aFormula - Static variable in class melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection
 
aFormula - Static variable in class melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection
 
Ahsen01 - Class in melting.approximativeMethods
This class represents the approxiamtive model ahs01.
Ahsen01() - Constructor for class melting.approximativeMethods.Ahsen01
 
Ahsen01_NaEquivalent - Class in melting.ionCorrection.sodiumEquivalence
This class represents the model for a sodium equivalence ahs01.
Ahsen01_NaEquivalent() - Constructor for class melting.ionCorrection.sodiumEquivalence.Ahsen01_NaEquivalent
 
Ahsen01DMSOCorrection - Class in melting.otherCorrections.dmsoCorrections
This class represents the DMSO correction model ahs01.
Ahsen01DMSOCorrection() - Constructor for class melting.otherCorrections.dmsoCorrections.Ahsen01DMSOCorrection
 
Ahsen01SodiumCorrection - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model ahs01.
Ahsen01SodiumCorrection() - Constructor for class melting.ionCorrection.sodiumCorrections.Ahsen01SodiumCorrection
 
AllawiSantalucia97 - Class in melting.patternModels.cricksPair
This class represents the nearest neighbor model all97.
AllawiSantalucia97() - Constructor for class melting.patternModels.cricksPair.AllawiSantalucia97
 
AllawiSantaluciaPeyret97_98_99mm - Class in melting.patternModels.singleMismatch
This class represents the single mismatch model allsanpey.
AllawiSantaluciaPeyret97_98_99mm() - Constructor for class melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm
 
AllawiSantaluciaPeyret97_98_99tanmm - Class in melting.patternModels.tandemMismatches
This class represents the tandem mismatches model allsanpey.
AllawiSantaluciaPeyret97_98_99tanmm() - Constructor for class melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm
 
ApproximativeMode - Class in melting.approximativeMethods
This class represents the approximative model.
ApproximativeMode() - Constructor for class melting.approximativeMethods.ApproximativeMode
 
approximativeMode - Static variable in class melting.configuration.OptionManagement
Option name for the choice of approximative computation method.
ArgsMessage - Class in meltinggui
A message that GUI components can send the main program, containing MELTING arguments that it can use to get results.
ArgsMessage(ArgsMessage.ArgumentType, String) - Constructor for class meltinggui.ArgsMessage
Fills in the argument type and command-line arguments.
ArgsMessage.ArgumentType - Enum in meltinggui
The different possible types of arguments that can be sent.
Asanuma05Azobenzene - Class in melting.patternModels.specificAcids
This class represents the azobenzene (X_C or X_T) model asa05.
Asanuma05Azobenzene() - Constructor for class melting.patternModels.specificAcids.Asanuma05Azobenzene
 
azobenzeneMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of azobenzene computation method.
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S

Santalucia04 - Class in melting.patternModels.cricksPair
This class represents the nearest neighbor model san04.
Santalucia04() - Constructor for class melting.patternModels.cricksPair.Santalucia04
 
Santalucia04InternalLoop - Class in melting.patternModels.InternalLoops
This class represents the internal loop model san04.
Santalucia04InternalLoop() - Constructor for class melting.patternModels.InternalLoops.Santalucia04InternalLoop
 
Santalucia04LongBulgeLoop - Class in melting.patternModels.longBulge
This class represents the long bulge loop model san04.
Santalucia04LongBulgeLoop() - Constructor for class melting.patternModels.longBulge.Santalucia04LongBulgeLoop
 
Santalucia04SingleBulgeLoop - Class in melting.patternModels.singleBulge
This class represents the single bulge loop model san04.
Santalucia04SingleBulgeLoop() - Constructor for class melting.patternModels.singleBulge.Santalucia04SingleBulgeLoop
 
Santalucia05Inosine - Class in melting.patternModels.wobble
This class represents the inosine model san05.
Santalucia05Inosine() - Constructor for class melting.patternModels.wobble.Santalucia05Inosine
 
Santalucia96 - Class in melting.patternModels.cricksPair
This class represents the nearest neighbor model san96.
Santalucia96() - Constructor for class melting.patternModels.cricksPair.Santalucia96
 
Santalucia96SodiumCorrection - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model san96.
Santalucia96SodiumCorrection() - Constructor for class melting.ionCorrection.sodiumCorrections.Santalucia96SodiumCorrection
 
Santalucia98 - Class in melting.approximativeMethods
This class represents the model san98.
Santalucia98() - Constructor for class melting.approximativeMethods.Santalucia98
 
Santalucia98_04SodiumCorrection - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model san04.
Santalucia98_04SodiumCorrection() - Constructor for class melting.ionCorrection.sodiumCorrections.Santalucia98_04SodiumCorrection
 
SchildkrautLifson65SodiumCorrection - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model schlif.
SchildkrautLifson65SodiumCorrection() - Constructor for class melting.ionCorrection.sodiumCorrections.SchildkrautLifson65SodiumCorrection
 
SecondDanglingEndMethod - Class in melting.patternModels.secondDanglingEnds
This class represents the second dangling end model.
SecondDanglingEndMethod() - Constructor for class melting.patternModels.secondDanglingEnds.SecondDanglingEndMethod
 
selectAll() - Method in class meltinggui.widgets.InputField
Selects all the text in the widget.
selectAll(int) - Method in class meltinggui.widgets.InputFieldArray
Selects all the text in a particular widget.
selectAll() - Method in interface meltinggui.widgets.InputWidgetInterface
Selects all the text in a widget.
selectAll() - Method in class meltinggui.widgets.MeltingComboBox
Does nothing.
selectAll() - Method in class meltinggui.widgets.MeltingTextArea
Selects all the text in the area.
selectAll() - Method in class meltinggui.widgets.MeltingTextField
Selects all the text in the field.
selectAllSequence() - Method in class meltinggui.dialogs.SequenceDialog
Selects all the text in the "Sequence" text box.
selfComplementarity - Static variable in class melting.configuration.OptionManagement
Option name to precise the self complementarity of the sequences.
sendMeltingArgs() - Method in class meltinggui.frames.MeltingFrame
Calculates and displays the MELTING results.
sequence - Static variable in class melting.configuration.OptionManagement
Option name for the sequence (5'3').
SequenceDialog - Class in meltinggui.dialogs
Dialog for specifying the sequence and complementary sequence.
SequenceDialog() - Constructor for class meltinggui.dialogs.SequenceDialog
Creates the dialog.
SequenceException - Exception in melting.exceptions
This class represents a problem within the sequences.
SequenceException() - Constructor for exception melting.exceptions.SequenceException
 
SequenceException(String, Throwable) - Constructor for exception melting.exceptions.SequenceException
 
SequenceException(Throwable) - Constructor for exception melting.exceptions.SequenceException
 
SequenceException(String) - Constructor for exception melting.exceptions.SequenceException
 
Serra05DoubleDanglingEnd - Class in melting.patternModels.secondDanglingEnds
This class represents the second dangling end model ser05.
Serra05DoubleDanglingEnd() - Constructor for class melting.patternModels.secondDanglingEnds.Serra05DoubleDanglingEnd
 
Serra06_08SingleDanglingEnd - Class in melting.patternModels.singleDanglingEnds
This class represents the single dangling end model ser08.
Serra06_08SingleDanglingEnd() - Constructor for class melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd
 
Serra06DoubleDanglingEnd - Class in melting.patternModels.secondDanglingEnds
This class represents the second dangling end model ser06.
Serra06DoubleDanglingEnd() - Constructor for class melting.patternModels.secondDanglingEnds.Serra06DoubleDanglingEnd
 
Serra07SingleBulgeLoop - Class in melting.patternModels.singleBulge
This class represents the single bulge loop model ser07.
Serra07SingleBulgeLoop() - Constructor for class melting.patternModels.singleBulge.Serra07SingleBulgeLoop
 
Serra12Wobble - Class in melting.patternModels.wobble
This class represents the GU base pair model ser12.
Serra12Wobble() - Constructor for class melting.patternModels.wobble.Serra12Wobble
 
setArgsOption(String[]) - Method in class meltinggui.MeltingCalculator
Sets the command-line arguments.
setBottomAcid(String) - Method in class melting.sequences.BasePair
To change the BottomAcid Value of BasePair.
setCalculMethod(MeltingComputationMethod) - Method in class melting.ThermoResult
Changes the calculation method in the ThermoResult.
setChanged() - Method in class meltinggui.MeltingObservable
Notifies the program that the observable has changed.
setCommandLineText(String) - Method in class meltinggui.widgets.ComboBoxOption
Sets the command-line text.
setDisabled() - Method in class meltinggui.widgets.InputField
Disables the widget.
setEnabled() - Method in class meltinggui.widgets.InputField
Enables the widget.
setEnthalpy(double) - Method in class melting.Thermodynamics
This method is called to change the enthalpy of Thermodynamics.
setEntropy(double) - Method in class melting.Thermodynamics
This method is called to change the entropy of Thermodynamics.
setFactor(int) - Method in class melting.Environment
changes the factor value of Environment.
setMg(double) - Method in class melting.Environment
changes the magnesium concentration in the environment
setNa(double) - Method in class melting.Environment
changes the sodium concentration in the environment
setOptionText(String) - Method in class meltinggui.widgets.ComboBoxOption
Sets the option text.
setResult(double) - Method in class melting.Environment
changes the melting temperature of ThermoResult.
setResult(ThermoResult) - Method in class melting.Environment
changes the result ThermoResult of Environment.
setSaltIndependentEntropy(double) - Method in class melting.ThermoResult
This method is called to change the SaltIndependentEntropy of ThermoResult.
setScreenPosition(Frame) - Method in class meltinggui.frames.FrameScreenPosition
Sets up a Frame object using the stored fields.
setScreenPosition(JInternalFrame) - Method in class meltinggui.frames.FrameScreenPosition
Sets up a JInternalFrame object using the stored fields.
setScreenPositions(OuterFrame, MeltingFrame, ErrorFrame) - Method in class meltinggui.frames.GuiScreenPositions
Sets the screen positions of the frames from the stored fields.
setSelfComplementarity(boolean) - Method in class melting.Environment
changes the boolean value of the isSelfComplementarity boolean.
setTm(double) - Method in class melting.ThermoResult
This method is called to change the Tm of ThermoResult.
setTopAcid(String) - Method in class melting.sequences.BasePair
To change the TopAcid Value of BasePair..
setUpVariables(HashMap<String, String>) - Method in class melting.approximativeMethods.ApproximativeMode
 
setUpVariables(HashMap<String, String>) - Method in class melting.approximativeMethods.MarmurChester62_93
 
setUpVariables(HashMap<String, String>) - Method in interface melting.methodInterfaces.MeltingComputationMethod
Creates the Environment object and set up the variables of the chosen model.
setUpVariables(HashMap<String, String>) - Method in class melting.nearestNeighborModel.NearestNeighborMode
 
setValue(String) - Method in class meltinggui.widgets.InputField
Sets the value in the widget.
setValue(int, String) - Method in class meltinggui.widgets.InputFieldArray
Sets the value in a particular widget.
setValue(String) - Method in interface meltinggui.widgets.InputWidgetInterface
Sets the value in the widget.
setValue(String) - Method in class meltinggui.widgets.MeltingComboBox
Does nothing.
setValue(String) - Method in class meltinggui.widgets.MeltingTextArea
Sets the text in the area.
setValue(String) - Method in class meltinggui.widgets.MeltingTextField
Sets the text in the field.
singleBulgeLoopMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of single bulge loop computation method.
singleDanglingEndMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of single dangling end computation method.
SingleDanglingEndMethod - Class in melting.patternModels.singleDanglingEnds
This class represents the single dangling end model.
SingleDanglingEndMethod() - Constructor for class melting.patternModels.singleDanglingEnds.SingleDanglingEndMethod
 
singleMismatchMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of single mismatch computation method.
SodiumEquivalent - Class in melting.ionCorrection.sodiumEquivalence
This class represents the methods to compute a sodium equivalence.
SodiumEquivalent() - Constructor for class melting.ionCorrection.sodiumEquivalence.SodiumEquivalent
 
SodiumEquivalentMethod - Interface in melting.methodInterfaces
This interface is implemented by classes which contain a method to compute an equivalent sodium concentration when other ions are present.
solutioncomposition - Static variable in class melting.configuration.OptionManagement
Option name for the different ion and agent concentrations (mol/L).
sortSquences(String, String, String) - Method in class melting.Environment
sorts the sequences in function of the type of hybridization : In case of DNA/RNA type of hybridization, the sequence (5'3') must be a DNA sequence and the complementary sequence (3'5') a RNA sequence.
SpecificAcidNames - Enum in melting.sequences
This enum represents the name of the specific or modified nucleic acid, which can be inosine, locked nucleic acid, hydroxyadenine and azobenzene
startElement(String, String, String, Attributes) - Method in class melting.handlers.DataHandler
 
startElement(String, String, String, Attributes) - Method in class melting.handlers.EnergyHandler
 
startElement(String, String, String, Attributes) - Method in class melting.handlers.ThermoHandler
 
subHandler - Variable in class melting.handlers.NodeHandler
NodeHandler subHandler : the Handler for the subnode.
Sugimoto01Hydroxyadenine - Class in melting.patternModels.specificAcids
This class represents the hydroxyadenine (A*) model sug01.
Sugimoto01Hydroxyadenine() - Constructor for class melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine
 
Sugimoto02DNADanglingEnd - Class in melting.patternModels.longDanglingEnds
This class represents the long dangling end model sugdna02 (for long poly A only).
Sugimoto02DNADanglingEnd() - Constructor for class melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd
 
Sugimoto02RNADanglingEnd - Class in melting.patternModels.longDanglingEnds
This class represents the long dangling end model sugrna02 (for long poly A only).
Sugimoto02RNADanglingEnd() - Constructor for class melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd
 
Sugimoto95 - Class in melting.patternModels.cricksPair
This class represents the nearest neighbor model sug95.
Sugimoto95() - Constructor for class melting.patternModels.cricksPair.Sugimoto95
 
Sugimoto96 - Class in melting.patternModels.cricksPair
This class represents the nearest neighbor model sug96.
Sugimoto96() - Constructor for class melting.patternModels.cricksPair.Sugimoto96
 
SugimotoLongDanglingEndMethod - Class in melting.patternModels.longDanglingEnds
This class represents the long dangling end model (for long poly A only)from Sugimoto et al.
SugimotoLongDanglingEndMethod() - Constructor for class melting.patternModels.longDanglingEnds.SugimotoLongDanglingEndMethod
 
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E

e - Variable in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
 
enable(int) - Method in class meltinggui.widgets.InputFieldArray
Enables a widget.
enableAll() - Method in class meltinggui.widgets.InputFieldArray
Enables all widgets.
enableEnthalpyEntropy() - Method in class meltinggui.dialogs.ResultsPanel
Enables the enthalpy and entropy output fields.
encodeSequences(String, String) - Method in class melting.sequences.NucleotidSequences
encodes the String sequence and complementary of the NucleotidSequences object.
endElement(String, String, String) - Method in class melting.handlers.DataHandler
 
endElement(String, String, String) - Method in class melting.handlers.EnergyHandler
 
endElement(String, String, String) - Method in class melting.handlers.ThermoHandler
 
EnergyHandler - Class in melting.handlers
This class represents a Handler to parse the enthalpy or entropy nodes in the xml files.
EnergyHandler() - Constructor for class melting.handlers.EnergyHandler
 
enthalpy - Variable in class melting.Thermodynamics
protected double enthalpy : the enthalpy value (delta H).
entropy - Variable in class melting.Thermodynamics
protected double entropy : the entropy value (delta S).
EntropyCorrection - Class in melting.correctionMethods
This class represents a specific type of ion correction which corrects the entropy value.
EntropyCorrection() - Constructor for class melting.correctionMethods.EntropyCorrection
 
entropyCorrection - Static variable in class melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection
String entropyCorrection : formula for the entropy correction
entropyCorrection - Static variable in class melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection
String entropyCorrection : formula for the entropy correction
entropyCorrection - Static variable in class melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection
String entropyCorrection : formula for the entropy correction
environment - Variable in class melting.approximativeMethods.ApproximativeMode
environment containing the sequences, ion and agent concentrations and the options (default options and options entered by the user)
Environment - Class in melting
This class represents the environment of the sequences for which we want to know the melting temperature.
Environment(HashMap<String, String>) - Constructor for class melting.Environment
creates an Environment object from the different options (default options and options entered by the user).
ErrorFrame - Class in meltinggui.frames
A frame with a text area for displaying error messages.
ErrorFrame() - Constructor for class meltinggui.frames.ErrorFrame
Set up the widgets on the frame.
Escara80DMSOCorrection - Class in melting.otherCorrections.dmsoCorrections
This class represents the DMSO correction model esc80.
Escara80DMSOCorrection() - Constructor for class melting.otherCorrections.dmsoCorrections.Escara80DMSOCorrection
 
examples - package examples
 
extractsOptionFileName(String) - Static method in class melting.Helper
This method is called to extract the new file name to the method or model option entered by the user.
extractsOptionMethodName(String) - Static method in class melting.Helper
This method is called to extract the method or model name to the method or model option entered by the user.
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L

LABEL_GROUP - Static variable in class meltinggui.MeltingLayout
Component group type: label group.
layoutContainer(Container) - Method in class meltinggui.MeltingLayout
Lays out the container argument using this MELTING layout.
legalInformation - Static variable in class melting.configuration.OptionManagement
Option name for the melting legal information.
loadData(HashMap<String, String>) - Method in interface melting.methodInterfaces.PatternComputationMethod
To load the necessary thermodynamic parameters of the implemented class.
loadData(HashMap<String, String>) - Method in class melting.patternModels.InternalLoops.Santalucia04InternalLoop
 
loadData(HashMap<String, String>) - Method in class melting.patternModels.PatternComputation
 
loadData(HashMap<String, String>) - Method in class melting.patternModels.secondDanglingEnds.SecondDanglingEndMethod
 
loadData(HashMap<String, String>) - Method in class melting.patternModels.singleBulge.Santalucia04SingleBulgeLoop
 
loadData(HashMap<String, String>) - Method in class melting.patternModels.singleBulge.Turner99_06SingleBulgeLoop
 
loadData(HashMap<String, String>) - Method in class melting.patternModels.specificAcids.McTigue04LockedAcid
 
loadData(HashMap<String, String>) - Method in class melting.patternModels.specificAcids.Owczarzy11SingleMismatchLockedAcid
 
loadData(HashMap<String, String>) - Method in class melting.patternModels.specificAcids.Owczarzy11TandemLockedAcid
 
loadData(HashMap<String, String>) - Method in class melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine
 
loadData(HashMap<String, String>) - Method in class melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm
 
loadFile(String, DataCollect) - Method in interface melting.methodInterfaces.PatternComputationMethod
To load the thermodynamic parameters from the file "name" and stock them in the map of a DataCollect object.
loadFile(String, DataCollect) - Method in class melting.patternModels.PatternComputation
 
loadSequencesTest(String) - Static method in class examples.MainTest
loads the data from the file and stocks them in a Properties object.
lockedAcidMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of locked nucleic acid computation method.
LockedAcidNNMethod - Class in melting.patternModels.specificAcids
This class represents the locked nucleic acid (AL, GL, CL or TL) model owc11.
LockedAcidNNMethod() - Constructor for class melting.patternModels.specificAcids.LockedAcidNNMethod
 
lockedAcidSingleMismatchMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of locked nucleic acid with single mismatch computation method.
logError(String) - Static method in class melting.configuration.OptionManagement
Logs an error to the melting logger.
logError(String, Throwable) - Static method in class melting.configuration.OptionManagement
Logs an error message to the melting logger, along with the error itself.
logException(Exception) - Method in class meltinggui.frames.ErrorFrame
Logs an exception into the exception log text area.
logException(Exception) - Method in class meltinggui.frames.OuterFrame
Logs an exception on to the error frame.
logFileName(String) - Static method in class melting.configuration.OptionManagement
Logs a file name to the melting logger.
logInfo(String) - Static method in class melting.configuration.OptionManagement
Logs information to the melting logger.
logMessage(String) - Static method in class melting.configuration.OptionManagement
Logs a message to the melting logger.
logMethodName(String) - Static method in class melting.configuration.OptionManagement
Logs the name of a method to the melting logger.
logTemperatureEquation(String) - Static method in class melting.configuration.OptionManagement
Logs a temperature equation to the melting logger.
logWarning(String) - Static method in class melting.configuration.OptionManagement
Logs a warning to the melting logger.
longBulgeLoopMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of long bulge loop computation method.
longDanglingEndMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of long dangling end computation method.
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P

PatternComputation - Class in melting.patternModels
This class represents the different pattern models.
PatternComputation() - Constructor for class melting.patternModels.PatternComputation
 
PatternComputationMethod - Interface in melting.methodInterfaces
This interface is implemented by classes which contain a method or model to compute the pattern enthalpy and entropy.
Peyret00_NaEquivalent - Class in melting.ionCorrection.sodiumEquivalence
This class represents the model for a sodium equivalence pey00.
Peyret00_NaEquivalent() - Constructor for class melting.ionCorrection.sodiumEquivalence.Peyret00_NaEquivalent
 
preferredLayoutSize(Container) - Method in class meltinggui.MeltingLayout
Returns the preferred size for the specified container.
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T

Tan06MagnesiumCorrection - Class in melting.ionCorrection.magnesiumCorrections
This class represents the magnesium correction model tanmg06.
Tan06MagnesiumCorrection() - Constructor for class melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection
 
Tan06SodiumCorrection - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model tanna06.
Tan06SodiumCorrection() - Constructor for class melting.ionCorrection.sodiumCorrections.Tan06SodiumCorrection
 
Tan07MagnesiumCorrection - Class in melting.ionCorrection.magnesiumCorrections
This class represents the magnesium correction model tanmg07.
Tan07MagnesiumCorrection() - Constructor for class melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection
 
Tan07MixedNaMgCorrection - Class in melting.ionCorrection.mixedNaMgCorrections
This class represents the mixed (Na,Mg) correction model tanmix07.
Tan07MixedNaMgCorrection() - Constructor for class melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection
 
Tan07SodiumCorrection - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model tanna07.
Tan07SodiumCorrection() - Constructor for class melting.ionCorrection.sodiumCorrections.Tan07SodiumCorrection
 
Tanaka04 - Class in melting.patternModels.cricksPair
This class represents the nearest neighbor model tan04.
Tanaka04() - Constructor for class melting.patternModels.cricksPair.Tanaka04
 
Tanaka04SingleBulgeLoop - Class in melting.patternModels.singleBulge
This class represents the single bulge loop model tan04.
Tanaka04SingleBulgeLoop() - Constructor for class melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop
 
tandemLockedAcidMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of tandem locked nucleic acid computation method.
tandemMismatchMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of tandem mismatches computation method.
temperatureCorrection - Static variable in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
temperature formula
ThermodynamicParameterError - Exception in melting.exceptions
This class represents a problem with the thermodynamic parameters.
ThermodynamicParameterError() - Constructor for exception melting.exceptions.ThermodynamicParameterError
 
ThermodynamicParameterError(String, Throwable) - Constructor for exception melting.exceptions.ThermodynamicParameterError
 
ThermodynamicParameterError(Throwable) - Constructor for exception melting.exceptions.ThermodynamicParameterError
 
ThermodynamicParameterError(String) - Constructor for exception melting.exceptions.ThermodynamicParameterError
 
Thermodynamics - Class in melting
This class represents the thermodynamic energy.
Thermodynamics(double, double) - Constructor for class melting.Thermodynamics
 
ThermoHandler - Class in melting.handlers
This class represents a Handler to parse the subnodes to the data nodes in the xml files.
ThermoHandler(String) - Constructor for class melting.handlers.ThermoHandler
creates a ThermoHandler object and initialises the instance variables of this object.
ThermoResult - Class in melting
This class extends Thermodynamics.
ThermoResult(double, double, double) - Constructor for class melting.ThermoResult
creates a ThermoResult object initialised with the double enthalpy, double entropy and double Tm.
threshold - Static variable in class melting.configuration.OptionManagement
Option name for the threshold value.
Turner06 - Class in melting.patternModels.cricksPair
This class represents the nearest neighbor model tur06.
Turner06() - Constructor for class melting.patternModels.cricksPair.Turner06
 
Turner06InternalLoop - Class in melting.patternModels.InternalLoops
This class represents the internal loop model tur06.
Turner06InternalLoop() - Constructor for class melting.patternModels.InternalLoops.Turner06InternalLoop
 
Turner06mm - Class in melting.patternModels.singleMismatch
This class represents the single mismatch model tur06.
Turner06mm() - Constructor for class melting.patternModels.singleMismatch.Turner06mm
 
Turner99_06LongBulgeLoop - Class in melting.patternModels.longBulge
This class represents the long bulge loop model tur06.
Turner99_06LongBulgeLoop() - Constructor for class melting.patternModels.longBulge.Turner99_06LongBulgeLoop
 
Turner99_06SingleBulgeLoop - Class in melting.patternModels.singleBulge
This class represents the single bulge loop model tur06.
Turner99_06SingleBulgeLoop() - Constructor for class melting.patternModels.singleBulge.Turner99_06SingleBulgeLoop
 
Turner99_06tanmm - Class in melting.patternModels.tandemMismatches
This class represents the tandem mismatches model tur06.
Turner99_06tanmm() - Constructor for class melting.patternModels.tandemMismatches.Turner99_06tanmm
 
Turner99Wobble - Class in melting.patternModels.wobble
This class represents the GU base pair model tur99.
Turner99Wobble() - Constructor for class melting.patternModels.wobble.Turner99Wobble
 
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C

c - Variable in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
 
calculateFreeEnergyPerBaseStack(Environment) - Static method in class melting.ionCorrection.sodiumCorrections.Tan06SodiumCorrection
represents the function associated with the electrostatic folding free energy per base stack.
calculateFreeEnergyPerBaseStack(Environment) - Static method in class melting.ionCorrection.sodiumCorrections.Tan07SodiumCorrection
represents the function associated with the electrostatic folding free energy per base stack.
calculateNumberOfTerminal(String, String, int, int) - Method in class melting.sequences.NucleotidSequences
calculates the number of base pairs (base1, base2) at the postions pos1 and pos2 in the duplex of NucleotidSequences.
characters(char[], int, int) - Method in class melting.handlers.DataHandler
 
characters(char[], int, int) - Method in class melting.handlers.EnergyHandler
 
characters(char[], int, int) - Method in class melting.handlers.ThermoHandler
 
checkContainer(Container) - Method in class meltinggui.MeltingLayout
Checks that a supplied container is the parent container for this layout.
checkSequence(String) - Static method in class melting.sequences.NucleotidSequences
Checks if the String sequence is composed of nucleic acids known by MELTING.
clearErrors() - Method in class meltinggui.frames.ErrorFrame
 
clearErrors() - Method in class meltinggui.frames.OuterFrame
 
CNGMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of CNG repeats computation method.
collector - Variable in class melting.patternModels.PatternComputation
DataCollect collector : contains the data HasMap with the thermodynamic parameters for the pattern computation.
ComboBoxDialog - Class in meltinggui.dialogs
A dialog with a label and a combo box with various options on it.
ComboBoxDialog(String, ComboBoxOption[], String) - Constructor for class meltinggui.dialogs.ComboBoxDialog
Sets up the dialog.
ComboBoxOption - Class in meltinggui.widgets
An option on a combo box used to select additional MELTING options.
ComboBoxOption(String, String) - Constructor for class meltinggui.widgets.ComboBoxOption
Constructor setting the text to be displayed in the combo box and the text that would be written to the cmomand line.
CompatibleMain - Class in melting
 
CompatibleMain() - Constructor for class melting.CompatibleMain
 
complementarySelectAll() - Method in class meltinggui.dialogs.SequenceDialog
Selects all the text in the "Complementary sequence" text box.
complementarySequence - Static variable in class melting.configuration.OptionManagement
Option name for the complementary sequence (3'5').
completedNode() - Method in class melting.handlers.NodeHandler
if the node is completed, the boolean completed becomes true.
computeFreeEnergyPerBaseStack(Environment) - Static method in class melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection
represents the function associated with the electrostatic folding free energy per base stack.
computeFreeEnergyPerBaseStack(Environment) - Static method in class melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection
represents the function associated with the electrostatic folding free energy per base stack.
computeOtherMeltingCorrections(Environment) - Method in class melting.configuration.RegisterMethods
corrects the melting temperature if other agents are present in the solution (formamide, DMSO, ...)
computesHairpinTemperature(Environment) - Static method in class melting.nearestNeighborModel.NearestNeighborMode
computes the melting temperature of a hairpin loop (when there is more than 4 CNG repeats in a sequence)
computesHybridizationInitiation(Environment) - Method in class melting.patternModels.cricksPair.CricksNNMethod
computes the enthalpy and entropy for the duplex initiation with the Environment 'environment'.
computesHybridizationInitiation(Environment) - Method in class melting.patternModels.cricksPair.DecomposedInitiation
 
computesHybridizationInitiation(Environment) - Method in class melting.patternModels.cricksPair.GlobalInitiation
 
computesHybridizationInitiation(Environment) - Method in class melting.patternModels.cricksPair.Santalucia04
 
computesHybridizationInitiation(Environment) - Method in class melting.patternModels.cricksPair.Santalucia96
 
computesHybridizationInitiation(Environment) - Method in class melting.patternModels.cricksPair.Turner06
 
computesHybridizationInitiation(Environment) - Method in class melting.patternModels.cricksPair.Xia98
 
computesInternalLoopLength(int, int) - Method in class melting.sequences.NucleotidSequences
computes the number of nucleic acids in the internal loop between the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList of the NucleotidSequences object.
computesMeltingTemperature(Environment) - Static method in class melting.nearestNeighborModel.NearestNeighborMode
computes the melting temperature for for the Environment 'environment'.
computesNaEquivalent(Environment) - Static method in class melting.Helper
computes a sodium equivalent concentration from the different ion concentrations of the Environment object.
computeSodiumEquivalent(double, double, double, double, double) - Method in class melting.ionCorrection.sodiumEquivalence.Ahsen01_NaEquivalent
 
computeSodiumEquivalent(double, double, double, double, double) - Method in class melting.ionCorrection.sodiumEquivalence.Mitsuhashi96NaEquivalent
 
computeSodiumEquivalent(double, double, double, double, double) - Method in class melting.ionCorrection.sodiumEquivalence.Peyret00_NaEquivalent
 
computeSodiumEquivalent(double, double, double, double, double) - Method in interface melting.methodInterfaces.SodiumEquivalentMethod
This method is called to convert an initial sodium concentration in a new equivalent sodium concentration which takes in account the other cation concentrations.
computesPercentGC() - Method in class melting.sequences.NucleotidSequences
computes the percentage of GC base pairs in the duplex of NucleotidSequences.
computesPercentMismatching() - Method in class melting.sequences.NucleotidSequences
Computes the percentage of mismatching base pairs in the duplex of NucleotidSequences.
computesThermodynamics() - Method in class melting.approximativeMethods.Ahsen01
 
computesThermodynamics() - Method in class melting.approximativeMethods.ApproximativeMode
 
computesThermodynamics() - Method in class melting.approximativeMethods.MarmurChester62_93
 
computesThermodynamics() - Method in class melting.approximativeMethods.MarmurSchildkrautDoty
 
computesThermodynamics() - Method in class melting.approximativeMethods.Owen69
 
computesThermodynamics() - Method in class melting.approximativeMethods.Santalucia98
 
computesThermodynamics() - Method in class melting.approximativeMethods.Wetmur91
 
computesThermodynamics() - Method in class melting.approximativeMethods.WetmurDNA91
 
computesThermodynamics() - Method in class melting.approximativeMethods.WetmurDNARNA91
 
computesThermodynamics() - Method in class melting.approximativeMethods.WetmurRNA91
 
computesThermodynamics() - Method in interface melting.methodInterfaces.MeltingComputationMethod
This method is called to compute the melting temperature.
computesThermodynamics() - Method in class melting.nearestNeighborModel.NearestNeighborMode
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in interface melting.methodInterfaces.PatternComputationMethod
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cngPatterns.Broda05CNGRepeats
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.AllawiSantalucia97
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.Breslauer86
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.CricksNNMethod
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.Freier86
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.Santalucia04
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.Santalucia96
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.Sugimoto95
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.Sugimoto96
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.Tanaka04
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.Turner06
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.cricksPair.Xia98
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.InternalLoops.Santalucia04InternalLoop
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.InternalLoops.Turner06InternalLoop
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.InternalLoops.Znosko071x2Loop
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.longBulge.Santalucia04LongBulgeLoop
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.longBulge.Turner99_06LongBulgeLoop
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.longDanglingEnds.SugimotoLongDanglingEndMethod
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.PatternComputation
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.secondDanglingEnds.SecondDanglingEndMethod
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.secondDanglingEnds.Serra05DoubleDanglingEnd
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.secondDanglingEnds.Serra06DoubleDanglingEnd
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleBulge.GlobalSingleBulgeLoopMethod
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleBulge.Santalucia04SingleBulgeLoop
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleBulge.Serra07SingleBulgeLoop
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleBulge.Turner99_06SingleBulgeLoop
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleDanglingEnds.SingleDanglingEndMethod
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleMismatch.Turner06mm
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleMismatch.Watkins11mm
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleMismatch.Znosko07mm
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleMismatch.Znosko08mm
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.singleMismatch.ZnoskoMethod
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.specificAcids.Asanuma05Azobenzene
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.specificAcids.LockedAcidNNMethod
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.specificAcids.McTigue04LockedAcid
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.specificAcids.Owczarzy11LockedAcid
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.tandemMismatches.Turner99_06tanmm
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.wobble.InosineNNMethod
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.wobble.Santalucia05Inosine
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.wobble.Serra12Wobble
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.wobble.Turner99Wobble
 
computeThermodynamics(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.wobble.Znosko07Inosine
 
convertToPyr_Pur(String) - Static method in class melting.sequences.NucleotidSequences
converts a sequence into a String composed of purine and pyrimidine.
copy() - Method in class meltinggui.widgets.ComboBoxOption
Copies this combo box option to another combo box option.
correctEntropy(Environment) - Method in class melting.correctionMethods.EntropyCorrection
corrects the computed entropy (delta S (Na = 1M)).
correctEntropy(Environment) - Method in class melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection
 
correctEntropy(Environment) - Method in class melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection
 
correctEntropy(Environment) - Method in class melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection
 
correctEntropy(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Ahsen01SodiumCorrection
 
correctEntropy(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Santalucia98_04SodiumCorrection
 
correctEntropy(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Tan06SodiumCorrection
 
correctEntropy(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Tan07SodiumCorrection
 
CorrectionMethod - Interface in melting.methodInterfaces
This interface is implemented by classes which contain methods to correct the melting temperature.
correctMeltingResult(Environment, double) - Method in class melting.correctionMethods.DNADMSOCorrections
 
correctMeltingResults(Environment) - Method in class melting.correctionMethods.EntropyCorrection
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.mixedNaMgCorrections.Owczarzy08MixedNaMgCorrection
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.FrankKamenetskii71SodiumCorrection
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.MarmurSchildkrautDoty98_62SodiumCorrection
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection19
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection20
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection21
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection22
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Santalucia96SodiumCorrection
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Santalucia98_04SodiumCorrection
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.SchildkrautLifson65SodiumCorrection
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Tan06SodiumCorrection
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Tan07SodiumCorrection
 
correctMeltingResults(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Wetmur91SodiumCorrection
 
correctMeltingResults(Environment) - Method in interface melting.methodInterfaces.CorrectionMethod
This method is called to correct the computed melting temperature.
correctMeltingResults(Environment) - Method in class melting.otherCorrections.dmsoCorrections.Ahsen01DMSOCorrection
 
correctMeltingResults(Environment) - Method in class melting.otherCorrections.dmsoCorrections.Cullen76DMSOCorrection
 
correctMeltingResults(Environment) - Method in class melting.otherCorrections.dmsoCorrections.Escara80DMSOCorrection
 
correctMeltingResults(Environment) - Method in class melting.otherCorrections.dmsoCorrections.Musielski81DMSOCorrection
 
correctMeltingResults(Environment) - Method in class melting.otherCorrections.formamideCorrections.Blake96FormamideCorrection
 
correctMeltingResults(Environment) - Method in class melting.otherCorrections.formamideCorrections.FormamideLinearMethod
 
correctPositions(int, int, int) - Method in class melting.patternModels.longBulge.Santalucia04LongBulgeLoop
corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
correctPositions(int, int, int) - Method in class melting.patternModels.longBulge.Turner99_06LongBulgeLoop
corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
correctPositions(int, int, int) - Method in class melting.patternModels.longDanglingEnds.SugimotoLongDanglingEndMethod
corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
correctPositions(int, int, int) - Method in class melting.patternModels.secondDanglingEnds.SecondDanglingEndMethod
corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
correctPositions(int, int, int) - Method in class melting.patternModels.singleBulge.GlobalSingleBulgeLoopMethod
corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
correctPositions(int, int, int) - Method in class melting.patternModels.singleDanglingEnds.SingleDanglingEndMethod
corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
correctPositions(int, int, int) - Method in class melting.patternModels.singleMismatch.ZnoskoMethod
corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
correctPositions(int, int, int) - Method in class melting.patternModels.wobble.InosineNNMethod
corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
correctSequences(String, String) - Method in class melting.sequences.NucleotidSequences
removes the unnecessary "-" in the String sequence and complementary of NucleotidSequences.
correctTemperature(Environment) - Method in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
corrects the computed melting temperature depending on the environment.
createEnvironment(String[]) - Method in class melting.configuration.OptionManagement
collects the options entered by the user and creates an Environment from them.
CricksNNMethod - Class in melting.patternModels.cricksPair
This class represents the NN nearest neighbor model (adds the thermodynamic energy (enthalpy and entropy) for each Crick's pair composing the duplex).
CricksNNMethod() - Constructor for class melting.patternModels.cricksPair.CricksNNMethod
 
Cullen76DMSOCorrection - Class in melting.otherCorrections.dmsoCorrections
This class represents the DMSO correction model cul76.
Cullen76DMSOCorrection() - Constructor for class melting.otherCorrections.dmsoCorrections.Cullen76DMSOCorrection
 
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Watkins11mm - Class in melting.patternModels.singleMismatch
This class represents the DNA/RNA single mismatch model wat11.
Watkins11mm() - Constructor for class melting.patternModels.singleMismatch.Watkins11mm
 
Wetmur91 - Class in melting.approximativeMethods
This class represents the model from Wetmur 1991.
Wetmur91() - Constructor for class melting.approximativeMethods.Wetmur91
 
Wetmur91SodiumCorrection - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model wet91.
Wetmur91SodiumCorrection() - Constructor for class melting.ionCorrection.sodiumCorrections.Wetmur91SodiumCorrection
 
WetmurDNA91 - Class in melting.approximativeMethods
This class represents the model wetdna91.
WetmurDNA91() - Constructor for class melting.approximativeMethods.WetmurDNA91
 
WetmurDNARNA91 - Class in melting.approximativeMethods
This class represents the model wetdnarna91.
WetmurDNARNA91() - Constructor for class melting.approximativeMethods.WetmurDNARNA91
 
WetmurRNA91 - Class in melting.approximativeMethods
This class represents the model wetrna91.
WetmurRNA91() - Constructor for class melting.approximativeMethods.WetmurRNA91
 
widgets - Variable in class meltinggui.widgets.InputFieldArray
The widgets on the array.
wobbleBaseMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of GU base pairs computation method.
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update(Observable, Object) - Method in class meltinggui.MeltingGui
Receives command line options and sends out the MELTING results.
useOtherDataFile(String) - Static method in class melting.Helper
to check if the user wants to use another thermodynamic parameters file with the used model.
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OligomerConcentrationDialog - Class in meltinggui.dialogs
A dialog for specifying the oligomer concentration.
OligomerConcentrationDialog() - Constructor for class meltinggui.dialogs.OligomerConcentrationDialog
Sets up the dialog.
OptionManagement - Class in melting.configuration
This class contains all the methods necessary to manage the options entered by the user.
OptionManagement() - Constructor for class melting.configuration.OptionManagement
creates an OptionManagement object.
OptionSyntaxError - Exception in melting.exceptions
This class represents an exception raised by an option syntax error.
OptionSyntaxError() - Constructor for exception melting.exceptions.OptionSyntaxError
 
OptionSyntaxError(String, Throwable) - Constructor for exception melting.exceptions.OptionSyntaxError
 
OptionSyntaxError(Throwable) - Constructor for exception melting.exceptions.OptionSyntaxError
 
OptionSyntaxError(String) - Constructor for exception melting.exceptions.OptionSyntaxError
 
OuterFrame - Class in meltinggui.frames
 
OuterFrame() - Constructor for class meltinggui.frames.OuterFrame
Sets up the GUI and displays the main MELTING frame.
OutputField - Class in meltinggui.widgets
A label together with a non-editable text box for displaying results.
OutputField(String) - Constructor for class meltinggui.widgets.OutputField
Creates and sets up the field.
outPutFile - Static variable in class melting.configuration.OptionManagement
Option name to print the melting results in an output file.
Owczarzy04SodiumCorrection19 - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model owc1904.
Owczarzy04SodiumCorrection19() - Constructor for class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection19
 
Owczarzy04SodiumCorrection20 - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model owc2004.
Owczarzy04SodiumCorrection20() - Constructor for class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection20
 
Owczarzy04SodiumCorrection21 - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model owc2104.
Owczarzy04SodiumCorrection21() - Constructor for class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection21
 
Owczarzy04SodiumCorrection22 - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model owc2204.
Owczarzy04SodiumCorrection22() - Constructor for class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection22
 
Owczarzy08MagnesiumCorrection - Class in melting.ionCorrection.magnesiumCorrections
This class represents the magnesium correction model owc08.
Owczarzy08MagnesiumCorrection() - Constructor for class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
 
Owczarzy08MixedNaMgCorrection - Class in melting.ionCorrection.mixedNaMgCorrections
This class represents the mixed (Na,Mg) correction model owcmix08.
Owczarzy08MixedNaMgCorrection() - Constructor for class melting.ionCorrection.mixedNaMgCorrections.Owczarzy08MixedNaMgCorrection
 
Owczarzy11LockedAcid - Class in melting.patternModels.specificAcids
This class represents the locked nucleic acid (AL, GL, CL or TL) model owc11.
Owczarzy11LockedAcid() - Constructor for class melting.patternModels.specificAcids.Owczarzy11LockedAcid
 
Owczarzy11SingleMismatchLockedAcid - Class in melting.patternModels.specificAcids
This class represents the locked nucleic acid (AL, GL, CL or TL) model owc11.
Owczarzy11SingleMismatchLockedAcid() - Constructor for class melting.patternModels.specificAcids.Owczarzy11SingleMismatchLockedAcid
 
Owczarzy11TandemLockedAcid - Class in melting.patternModels.specificAcids
This class represents the locked nucleic acid (AL, GL, CL or TL) model owc11.
Owczarzy11TandemLockedAcid() - Constructor for class melting.patternModels.specificAcids.Owczarzy11TandemLockedAcid
 
Owen69 - Class in melting.approximativeMethods
This class represents the model owe69.
Owen69() - Constructor for class melting.approximativeMethods.Owen69
 
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initialiseAttributes() - Method in class melting.handlers.ThermoHandler
initialises the attribut HashMap of the ThermoHandler object.
initialiseFileName(String) - Method in interface melting.methodInterfaces.PatternComputationMethod
If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
initialiseFileName(String) - Method in class melting.patternModels.cngPatterns.Broda05CNGRepeats
 
initialiseFileName(String) - Method in class melting.patternModels.cricksPair.AllawiSantalucia97
 
initialiseFileName(String) - Method in class melting.patternModels.cricksPair.Breslauer86
 
initialiseFileName(String) - Method in class melting.patternModels.cricksPair.Freier86
 
initialiseFileName(String) - Method in class melting.patternModels.cricksPair.Santalucia04
 
initialiseFileName(String) - Method in class melting.patternModels.cricksPair.Santalucia96
 
initialiseFileName(String) - Method in class melting.patternModels.cricksPair.Sugimoto95
 
initialiseFileName(String) - Method in class melting.patternModels.cricksPair.Sugimoto96
 
initialiseFileName(String) - Method in class melting.patternModels.cricksPair.Tanaka04
 
initialiseFileName(String) - Method in class melting.patternModels.cricksPair.Turner06
 
initialiseFileName(String) - Method in class melting.patternModels.cricksPair.Xia98
 
initialiseFileName(String) - Method in class melting.patternModels.InternalLoops.Santalucia04InternalLoop
 
initialiseFileName(String) - Method in class melting.patternModels.InternalLoops.Turner06InternalLoop
 
initialiseFileName(String) - Method in class melting.patternModels.InternalLoops.Znosko071x2Loop
 
initialiseFileName(String) - Method in class melting.patternModels.longBulge.Santalucia04LongBulgeLoop
 
initialiseFileName(String) - Method in class melting.patternModels.longBulge.Turner99_06LongBulgeLoop
 
initialiseFileName(String) - Method in class melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd
 
initialiseFileName(String) - Method in class melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd
 
initialiseFileName(String) - Method in class melting.patternModels.PatternComputation
 
initialiseFileName(String) - Method in class melting.patternModels.secondDanglingEnds.Serra05DoubleDanglingEnd
 
initialiseFileName(String) - Method in class melting.patternModels.secondDanglingEnds.Serra06DoubleDanglingEnd
 
initialiseFileName(String) - Method in class melting.patternModels.singleBulge.Serra07SingleBulgeLoop
 
initialiseFileName(String) - Method in class melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop
 
initialiseFileName(String) - Method in class melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd
 
initialiseFileName(String) - Method in class melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd
 
initialiseFileName(String) - Method in class melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm
 
initialiseFileName(String) - Method in class melting.patternModels.singleMismatch.Turner06mm
 
initialiseFileName(String) - Method in class melting.patternModels.singleMismatch.Watkins11mm
 
initialiseFileName(String) - Method in class melting.patternModels.singleMismatch.Znosko07mm
 
initialiseFileName(String) - Method in class melting.patternModels.singleMismatch.Znosko08mm
 
initialiseFileName(String) - Method in class melting.patternModels.specificAcids.Asanuma05Azobenzene
 
initialiseFileName(String) - Method in class melting.patternModels.specificAcids.McTigue04LockedAcid
 
initialiseFileName(String) - Method in class melting.patternModels.specificAcids.Owczarzy11LockedAcid
 
initialiseFileName(String) - Method in class melting.patternModels.specificAcids.Owczarzy11SingleMismatchLockedAcid
 
initialiseFileName(String) - Method in class melting.patternModels.specificAcids.Owczarzy11TandemLockedAcid
 
initialiseFileName(String) - Method in class melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine
 
initialiseFileName(String) - Method in class melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm
 
initialiseFileName(String) - Method in class melting.patternModels.tandemMismatches.Turner99_06tanmm
 
initialiseFileName(String) - Method in class melting.patternModels.wobble.Santalucia05Inosine
 
initialiseFileName(String) - Method in class melting.patternModels.wobble.Serra12Wobble
 
initialiseFileName(String) - Method in class melting.patternModels.wobble.Turner99Wobble
 
initialiseFileName(String) - Method in class melting.patternModels.wobble.Znosko07Inosine
 
initialiseLogger() - Method in class melting.configuration.OptionManagement
initialises the meltingLogger.
initialiseModifiedAcidHashmap() - Static method in class melting.sequences.NucleotidSequences
initialises the modifiedAcidNames of NucleotidSequences.
initialiseNucleicAcidList() - Static method in class melting.sequences.BasePair
initialises the existingNucleicAcids of BasePair.
inosineMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of inosine computation method.
InosineNNMethod - Class in melting.patternModels.wobble
This class represents the inosine model.
InosineNNMethod() - Constructor for class melting.patternModels.wobble.InosineNNMethod
 
INPUT_GROUP - Static variable in class meltinggui.MeltingLayout
Component group type: input group.
InputField<W extends java.awt.Component & InputWidgetInterface> - Class in meltinggui.widgets
A widget for enter in a value, together with a label to tell you what to enter.
InputField(String, Class<W>) - Constructor for class meltinggui.widgets.InputField
Creates the widgets, and sets them up.
InputFieldArray<W extends java.awt.Component & InputWidgetInterface> - Class in meltinggui.widgets
A vertical array of widgets, each with a label describing what to type in it.
InputFieldArray(String[], Class<W>) - Constructor for class meltinggui.widgets.InputFieldArray
Create the widgets and set them up.
InputWidgetInterface - Interface in meltinggui.widgets
Represents a generic input widget on the frame.
internalLoopMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of internal loop computation method.
invalidateLayout(Container) - Method in class meltinggui.MeltingLayout
Invalidates the layout, indicating that any cached information should be discarded.
IonConcentrationDialog - Class in meltinggui.dialogs
A dialog allowing the user to specify the concentration of ions in the solution.
IonConcentrationDialog() - Constructor for class meltinggui.dialogs.IonConcentrationDialog
Set up the dialog.
ionCorrection - Static variable in class melting.configuration.OptionManagement
Option name for the choice of ion correction method.
isApplicable() - Method in class melting.approximativeMethods.Ahsen01
 
isApplicable() - Method in class melting.approximativeMethods.ApproximativeMode
 
isApplicable() - Method in class melting.approximativeMethods.MarmurChester62_93
 
isApplicable() - Method in class melting.approximativeMethods.MarmurSchildkrautDoty
 
isApplicable() - Method in class melting.approximativeMethods.Owen69
 
isApplicable() - Method in class melting.approximativeMethods.Santalucia98
 
isApplicable() - Method in class melting.approximativeMethods.WetmurDNA91
 
isApplicable() - Method in class melting.approximativeMethods.WetmurDNARNA91
 
isApplicable() - Method in class melting.approximativeMethods.WetmurRNA91
 
isApplicable(Environment) - Method in class melting.correctionMethods.DNADMSOCorrections
 
isApplicable(Environment) - Method in class melting.correctionMethods.EntropyCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Ahsen01SodiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.FrankKamenetskii71SodiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.MarmurSchildkrautDoty98_62SodiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection19
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection20
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection21
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection22
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Santalucia96SodiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Santalucia98_04SodiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.SchildkrautLifson65SodiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Tan06SodiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Tan07SodiumCorrection
 
isApplicable(Environment) - Method in class melting.ionCorrection.sodiumCorrections.Wetmur91SodiumCorrection
 
isApplicable(HashMap<String, String>) - Method in class melting.ionCorrection.sodiumEquivalence.SodiumEquivalent
 
isApplicable(Environment) - Method in interface melting.methodInterfaces.CorrectionMethod
Check if the environment chosen by the user is a applicable with the correction model.
isApplicable() - Method in interface melting.methodInterfaces.MeltingComputationMethod
This method is called to check that the options entered by the users are applicable with the used model (class).
isApplicable(Environment, int, int) - Method in interface melting.methodInterfaces.PatternComputationMethod
 
isApplicable(HashMap<String, String>) - Method in interface melting.methodInterfaces.SodiumEquivalentMethod
Check if the model to compute an equivalent sodium cencentration is applicable with the options entered by the user.
isApplicable() - Method in class melting.nearestNeighborModel.NearestNeighborMode
 
isApplicable(Environment) - Method in class melting.otherCorrections.formamideCorrections.Blake96FormamideCorrection
 
isApplicable(Environment) - Method in class melting.otherCorrections.formamideCorrections.FormamideLinearMethod
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cngPatterns.Broda05CNGRepeats
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cricksPair.AllawiSantalucia97
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cricksPair.Breslauer86
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cricksPair.Freier86
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cricksPair.Santalucia04
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cricksPair.Santalucia96
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cricksPair.Sugimoto95
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cricksPair.Sugimoto96
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cricksPair.Tanaka04
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cricksPair.Turner06
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.cricksPair.Xia98
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.InternalLoops.Santalucia04InternalLoop
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.InternalLoops.Turner06InternalLoop
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.InternalLoops.Znosko071x2Loop
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.longBulge.Santalucia04LongBulgeLoop
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.longBulge.Turner99_06LongBulgeLoop
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.longDanglingEnds.SugimotoLongDanglingEndMethod
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.PatternComputation
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.secondDanglingEnds.SecondDanglingEndMethod
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.singleBulge.Serra07SingleBulgeLoop
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.singleDanglingEnds.SingleDanglingEndMethod
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.singleMismatch.Turner06mm
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.singleMismatch.Watkins11mm
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.singleMismatch.Znosko08mm
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.singleMismatch.ZnoskoMethod
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.specificAcids.Asanuma05Azobenzene
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.specificAcids.LockedAcidNNMethod
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.specificAcids.McTigue04LockedAcid
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.specificAcids.Owczarzy11LockedAcid
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.tandemMismatches.Turner99_06tanmm
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.wobble.Santalucia05Inosine
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.wobble.Serra12Wobble
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.wobble.Turner99Wobble
 
isApplicable(Environment, int, int) - Method in class melting.patternModels.wobble.Znosko07Inosine
 
isAPyrimidineInThePosition(int) - Method in class melting.sequences.NucleotidSequences
to check if there is at least one pyrimidine in the base pair at the position pos of the duplex ArrayList.
isAsymetricInternalLoop(int, int) - Method in class melting.sequences.NucleotidSequences
to check if the internal loop between the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList is asymetric.
isBasePair(String, String, int) - Method in class melting.sequences.NucleotidSequences
To check if the base pair at the position pos in the duplex is (base1, base2) or (base2, base1).
isBasePairEqualTo(String, String) - Method in class melting.sequences.BasePair
Check if the two nucleic acids of the base pair are (base1, base2) or (base2, base1).
isBasePairStrictlyEqualTo(String, String) - Method in class melting.sequences.BasePair
Check if the two nucleic acids of the base pair are (base1, base2).
isBottomBasePyrimidine() - Method in class melting.sequences.BasePair
Check if the nucleic acid represented by BottomAcid is a pyrimidine.
isBulgeLoop(int, int) - Method in class melting.sequences.NucleotidSequences
to check if the pattern between the positions pos1 and pos2 in the duplex is a single or long bulge loop.
isClosingPenaltyNecessary() - Method in class melting.patternModels.longBulge.Turner99_06LongBulgeLoop
to check if a penalty for the closing base pairs is necessary.
isClosingPenaltyNecessary() - Method in class melting.patternModels.singleBulge.Turner99_06SingleBulgeLoop
 
isCNGPattern(int, int) - Method in class melting.sequences.NucleotidSequences
to check if the pattern between the positions pos1 and pos2 in the duplex is a CNG repeat pattern.
isComplementaryBasePair() - Method in class melting.sequences.BasePair
To check if the two nucleic acids in the base pair are complementary.
isComplementaryLockedPair() - Method in class melting.sequences.BasePair
To check if the two nucleic acids in the base pair are complementary when one of them is a locked nucleic acid.
isDanglingEnd(int, int) - Method in class melting.sequences.NucleotidSequences
to check if there is at least one dangling end between the positions pos1 and pos2 in the duplex.
isFrequentNucleicAcidTopBase() - Method in class melting.sequences.BasePair
Check if the Nucleic acid TopAcid is a frequent nucleic acid.
isGUSequences(int, int) - Method in class melting.sequences.NucleotidSequences
to check if the pattern between the positions pos1 and pos2 in the duplex is only composed of GU base pairs.
isMeltingInformationOption(String[]) - Method in class melting.configuration.OptionManagement
to check if the user just wants to know some information about melting.
isMismatch(int, int) - Method in class melting.sequences.NucleotidSequences
to check if the pattern between the positions pos1 and pos2 in the duplex is a single mismatch, tandem mismatch or internal loop.
isMismatchPair(int) - Method in class melting.sequences.NucleotidSequences
to check if the base pair at the position pos in the duplex is a mismatch.
isMissingParameters(NucleotidSequences, int, int) - Method in interface melting.methodInterfaces.PatternComputationMethod
Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cngPatterns.Broda05CNGRepeats
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.AllawiSantalucia97
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.Breslauer86
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.CricksNNMethod
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.Freier86
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.Santalucia04
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.Santalucia96
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.Sugimoto95
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.Sugimoto96
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.Tanaka04
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.Turner06
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.cricksPair.Xia98
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.InternalLoops.Santalucia04InternalLoop
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.InternalLoops.Turner06InternalLoop
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.InternalLoops.Znosko071x2Loop
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.longBulge.Santalucia04LongBulgeLoop
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.longBulge.Turner99_06LongBulgeLoop
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.longDanglingEnds.SugimotoLongDanglingEndMethod
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.PatternComputation
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.secondDanglingEnds.SecondDanglingEndMethod
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.secondDanglingEnds.Serra05DoubleDanglingEnd
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.secondDanglingEnds.Serra06DoubleDanglingEnd
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleBulge.GlobalSingleBulgeLoopMethod
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleBulge.Santalucia04SingleBulgeLoop
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleBulge.Serra07SingleBulgeLoop
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleBulge.Turner99_06SingleBulgeLoop
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleDanglingEnds.SingleDanglingEndMethod
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleMismatch.Turner06mm
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleMismatch.Watkins11mm
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.singleMismatch.ZnoskoMethod
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.specificAcids.Asanuma05Azobenzene
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.specificAcids.LockedAcidNNMethod
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.specificAcids.McTigue04LockedAcid
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.specificAcids.Owczarzy11LockedAcid
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.tandemMismatches.Turner99_06tanmm
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.wobble.InosineNNMethod
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.wobble.Santalucia05Inosine
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.wobble.Serra12Wobble
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.wobble.Turner99Wobble
 
isMissingParameters(NucleotidSequences, int, int) - Method in class melting.patternModels.wobble.Znosko07Inosine
 
isNaEqPossible() - Method in class melting.approximativeMethods.ApproximativeMode
to check if a sodium equivalence is necessary.
isNaEqPossible() - Method in class melting.approximativeMethods.MarmurChester62_93
 
isNoGapInSequence(int, int) - Method in class melting.sequences.NucleotidSequences
to chack if there is no gap (an unpaired nucleic acid) in the duplex between theb positions pos1 and pos2
isOneGCBasePair() - Method in class melting.sequences.NucleotidSequences
To check if there is at least one GC base pair in the duplex of NucleotidSequences.
isPerfectMatchSequence(int, int) - Method in class melting.sequences.NucleotidSequences
to check to check if the sequences between the positions pos1 and pos2 in the duplex are perfectly matching sequences.
isRegisteredNucleicAcid(int) - Method in class melting.sequences.NucleotidSequences
to check if the nucleic acids in the base pair at the position pos in the duplex are existing nucleic acids.
isSelfComplementarity() - Method in class melting.Environment
To check if the sequences are self complementary.
isSelfComplementarySequence(String) - Static method in class melting.sequences.NucleotidSequences
To check if a sequence is self complementary.
isSymmetric(int, int) - Method in class melting.sequences.NucleotidSequences
To check if the String sequence and String complementary are symmetric between the positions pos1 and pos2 in the duplex ArrayList of the NucleotidSequences object.
isTandemMismatchDeltaPPenaltyNecessary(int) - Method in class melting.sequences.NucleotidSequences
to check if there is an AG or GA base pair adjacent to an UC or CU base pair or a CC base pair adjacent to an AA base pair.
isTandemMismatchGGPenaltyNecessary(int) - Method in class melting.sequences.NucleotidSequences
To check if there is a GG base pair adjacent to a AA base pair or a base pair containing a pyrimidine ("C", "T" or "U").
isTopBasePyrimidine() - Method in class melting.sequences.BasePair
Check if the nucleic acid represented by TopAcid is a pyrimidine.
isUnpaired() - Method in class melting.sequences.BasePair
To check if the nucleic acids in the base pair are paired.
isWatsonCrickBottomBase() - Method in class melting.sequences.BasePair
Check if the Nucleic acid BottomAcid is a frequent nucleic acid.
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X

x1Formula - Static variable in class melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection
String x1Formula : formula representing the fractional contribution of Na+ ions
x2Formula - Static variable in class melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection
String x2Formula : formula representing the fractional contribution of Mg2+ ions
Xia98 - Class in melting.patternModels.cricksPair
This class represents the nearest neighbor model xia98.
Xia98() - Constructor for class melting.patternModels.cricksPair.Xia98
 
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H

hasCompletedNode() - Method in class melting.handlers.NodeHandler
To check if a node is completed.
Helper - Class in melting
This class contains useful public static methods.
Helper() - Constructor for class melting.Helper
 
hybridization - Static variable in class melting.configuration.OptionManagement
Option name for the type of hybridization.
HybridizationDialog - Class in meltinggui.dialogs
 
HybridizationDialog() - Constructor for class meltinggui.dialogs.HybridizationDialog
Set up the dialog.
HybridizationWidget - Class in meltinggui.widgets
A dialog where the user can specify a particular hybridization type.
HybridizationWidget() - Constructor for class meltinggui.widgets.HybridizationWidget
Sets up and creates the hybridization dialog.
hydroxyadenineMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of hydroxyadenine computation method.
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G

g - Variable in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
 
getArgumentType() - Method in class meltinggui.ArgsMessage
Gets the type of the message.
getAsymmetry() - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the internal loop asymmetry.
getAttribut() - Method in class melting.handlers.ThermoHandler
This method is called to get the attribut HashMap of the ThermoHandler object.
getAzobenzeneValue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing an azobenzene ("X_C" or "X_T").
getBonus(String, String, String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for a Hairpin loop 'seqLoop' preceded by the base 'base1' and followed by the base 'lastBase'.
getBottomAcid() - Method in class melting.sequences.BasePair
This method is called to get the nucleic acid "BottomAcid" of BasePair..
getBulgeLoopvalue(String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for a bulge loop of size 'size'.
getC4_3MeltingResult(String) - Static method in class examples.MainTest
to run melting 4.3 and get the results
getCalculMethod() - Method in class melting.ThermoResult
Gets the calculation method of the ThermoResult.
getClosureValue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the base pair (base1, base2) next to the mismatching base pair.
getCMeltingResult(String) - Static method in class examples.MainTest
to run melting 4.2 and get the results
getCNGvalue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the CNG pattern 'seq1'.
getCollector() - Method in interface melting.methodInterfaces.PatternComputationMethod
This method is called to get the DataCollect of the implemented class.
getCollector() - Method in class melting.patternModels.PatternComputation
 
getCommandLineFlags() - Method in class meltinggui.dialogs.ComboBoxDialog
Returns the command-line flags corresponding to the user's choice on the combo box.
getCommandLineFlags() - Method in interface meltinggui.dialogs.DialogInterface
Gets the command-line flags from the dialog.
getCommandLineFlags() - Method in class meltinggui.dialogs.HybridizationDialog
Returns the command-line flags corresponding to the user's choice of hybridization type.
getCommandLineFlags() - Method in class meltinggui.dialogs.IonConcentrationDialog
Gets the command line flags the user would have typed in were they using the command line.
getCommandLineFlags() - Method in class meltinggui.dialogs.OligomerConcentrationDialog
Gets the command-line flags.
getCommandLineFlags() - Method in class meltinggui.dialogs.SequenceDialog
Gets the command-line flags corresponding to the chosen sequence and complementary sequence.
getCommandLineText() - Method in class meltinggui.ArgsMessage
Gets the command-line arguments.
getCommandLineText() - Method in class meltinggui.widgets.ComboBoxOption
Gets the command-line text.
getComplementary(int, int, String) - Method in class melting.sequences.NucleotidSequences
This method is called to get a substring of the complementary String between the positions pos1 and pos2 in the duplex.
getComplementary() - Method in class melting.sequences.NucleotidSequences
This method is called to get the encoded complementary String of NucleotidSequences.
getComplementary(int, int) - Method in class melting.sequences.NucleotidSequences
This method is called to get a substring between two positions of the complementary String.
getComplementaryNNPair(int) - Method in class melting.sequences.NucleotidSequences
to get the two nucleic acids which are from the complementary sequence (3'5') in the Crick's pair at the position "pos" in the duplex.
getComplementaryNNPairUnlocked(int) - Method in class melting.sequences.NucleotidSequences
to get the two unlocked nucleic acids which are from the complementary sequence (3'5') in the Crick's pair at the position "pos" in the duplex.
getComplementarySequence(String, String) - Static method in class melting.sequences.NucleotidSequences
This method is called when we want to get the complementary of NucleotidSequences with the type of hybridization "hybridization".
getComplementaryText() - Method in class meltinggui.dialogs.SequenceDialog
Gets the complementary sequence text.
getComplementaryTo(String, int, int) - Method in class melting.sequences.NucleotidSequences
This method is called to get the complementary sequence to the sequence String between the positions pos1 and pos2.
getConcentrations() - Method in class melting.Environment
This method is called to get the concentrations of Environment.
getCorrectionMethod(String, String) - Method in class melting.configuration.RegisterMethods
This method is called to get the CorrectionMethod which represents the method 'methodName' entered with the option 'optionName'.
getDanglingSens(String, String) - Static method in class melting.sequences.NucleotidSequences
this method is called to get the sens of the dangling end for the sequences seq1 and seq2
getDanglingValue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the dangling end present in the duplex composed of seq1 and seq2.
getData() - Method in class melting.DataCollect
This method is called to get the data of DataCollect.
getData() - Static method in class melting.patternModels.PatternComputation
This method is called to get the HasMap of DataCollect containing the thermodynamic parameters
getDataFileName(String) - Method in interface melting.methodInterfaces.PatternComputationMethod
 
getDataFileName(String) - Method in class melting.patternModels.PatternComputation
 
getDMSO() - Method in class melting.Environment
This method is called to get the DMSO concentration.
getDNADefaultOptions() - Method in class melting.configuration.OptionManagement
This method is called to get the DNADefaultOptions of OptionManagement.
getDNTP() - Method in class melting.Environment
This method is called to get the dNTP concentration.
getDuplex() - Method in class melting.sequences.NucleotidSequences
This method is called to get the duplex of NucleotidSequences.
getDuplexFrom(String, String) - Static method in class melting.sequences.NucleotidSequences
This method is called to get the duplex of NucleotidSequences.
getDuplexLength() - Method in class melting.sequences.NucleotidSequences
This method is called to get the length of the ArrayList duplex of NucleotidSequences.
getEnergy() - Method in class melting.handlers.EnergyHandler
This method is called to get the energy of EnergyHandler.
getEnergyValueInJ(double) - Method in class melting.ThermoResult
converts the energyValy double in cal/mol into an energy value in J/mol.
getEnthalpy() - Method in class melting.handlers.ThermoHandler
This method is called to get the enthalpy double value of the ThermoHandler object.
getEnthalpy() - Method in class melting.Thermodynamics
This method is called to get the enthalpy of Thermodynamics.
getEntropy() - Method in class melting.handlers.ThermoHandler
This method is called to get the entropy double value of the ThermoHandler object.
getEntropy() - Method in class melting.Thermodynamics
This method is called to get the entropy of Thermodynamics.
getEquivalentSequences(String) - Method in class melting.sequences.NucleotidSequences
This method is called when the same NucleotidSequences is required but with the sequences converted in the new hybridization type "hybridizationType"
getExistingNucleicAcids() - Static method in class melting.sequences.BasePair
This method is called to get the existingNucleicAcids of BasePair.
getFactor() - Method in class melting.Environment
This method is called to get the factor of Environment.
getFirstMismatch(String, String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the first non canonical pair in the internal loop.
getFormamide() - Method in class melting.Environment
This method is called to get the formamide concentration.
getGUThermoResult(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.wobble.Serra12Wobble
 
getGUThermoResult(NucleotidSequences, int, int, ThermoResult) - Method in class melting.patternModels.wobble.Turner99Wobble
 
getHairpinLoopvalue(String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for a Hairpin loop of size 'size'.
getHasEnergy() - Method in class melting.handlers.EnergyHandler
This method is called to get the hasEnergy of EnergyHandler.
getHybridDefaultOptions() - Method in class melting.configuration.OptionManagement
This method is called to get the hybridDefaultOptions of OptionManagement.
getHybridization() - Method in class melting.Environment
This method is called to get the hybridization of Environment.
getHydroxyadenosineValue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a hydroxyadenine ("A*").
getInitiation() - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the hybridization initiation.
getInitiation(String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the initiation with the specified type of initiation.
getInitiationBulgevalue(String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the initiation of a bulge loop of size 'size'.
getInitiationLoopValue(String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the initiation of an internal loop with a specified size.
getInitiationLoopValue() - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the initiation of an internal loop.
getInternalLoopType(int, int) - Method in class melting.sequences.NucleotidSequences
gives the type of the internal loop at the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList of the NucleotidSequences object.
getInternalLoopValue(String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for an internal loop with a specified size.
getInversedSequence(String) - Static method in class melting.sequences.NucleotidSequences
creates the inverse String of the sequence
getIonCorrectionMethod(Environment) - Method in class melting.configuration.RegisterMethods
This method is called to get the CorrectionMethod which represents the method or model used for the ion correction in the environment 'environment'.
getK() - Method in class melting.Environment
This method is called to get the potassium concentration.
getLayoutAlignmentX(Container) - Method in class meltinggui.MeltingLayout
Returns the alignment along the x axis.
getLayoutAlignmentY(Container) - Method in class meltinggui.MeltingLayout
Returns the alignment along the y axis.
getLengthAcid() - Method in class melting.sequences.BasePair
This method is called to get the length of the nucleic acid.
getLoadedData() - Static method in class melting.FileReader
This method is called to get the loadedData of FileReader.
getLockedAcidValue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a locked nucleic acid ("AL", "TL", "GL" or "CL").
getLoopFistMismatch(int) - Method in class melting.sequences.NucleotidSequences
This method is called to get the first mismatch of the internal loop at the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList of the NucleotidSequences object.
getMap() - Method in class melting.handlers.DataHandler
This method is called to get the map of DataHandler.
getMeltingComputationMethod(HashMap<String, String>) - Method in class melting.configuration.RegisterMethods
This method is called to get the MeltingComputationMethod which represents the method or model for the enthalpy, entropy and melting temperature computation in the HashMap 'optionSet'.
getMeltingResults(String[], OptionManagement) - Static method in class melting.Main
Compute the entropy, enthalpy and melting temperature, and return these results.
getMeltingTest(String[]) - Static method in class examples.MainTest
computes the enthalpy, entropy and melting temperature with the options in String [] args.
getMethodCommandLineFlag() - Method in class melting.configuration.MethodText
Gets the method command line flag.
getMethodName() - Method in class melting.configuration.MethodText
Gets the method name.
getMethodTextList() - Method in enum melting.configuration.RegisterMethods.MethodType
Gets a list of the text representations of methods of this type.
getMethodType() - Method in class melting.configuration.RegisterMethods
Gets an instance of the MethodType enum from the current instance of RegisterMethods.
getMg() - Method in class melting.Environment
This method is called to get the magnesium concentration.
getMinimumSize() - Method in class meltinggui.widgets.MeltingTextArea
Override the getMinimumSize method to return the preferred size - these text areas should never be any smaller than their preferred size.
getMismatchParameterValue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the mismatching base pair (base1, base2).
getMismatchValue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the mismatch(es) present in the duplex composed of seq1 and seq2.
getMismatchValue(String, String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the the duplex composed of seq1 and seq2 with the specified type of closing base pairs.
getModifiedAcidName(BasePair) - Method in class melting.sequences.NucleotidSequences
This method is called to get the name of a specific nucleic acid in the base pair (BasePair object).
getModifiedAcidNames() - Static method in class melting.sequences.NucleotidSequences
This method is called to get the modifiedAcidNames of NucleotidSequences.
getModifiedvalue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the crick's pair composed of the String seq1 and the String seq2 with one of the sequences containing a specific nucleic acid.
getModifiedvalue(String, String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a specific nucleic acid and a dangling end.
getMRNADefaultOptions() - Method in class melting.configuration.OptionManagement
This method is called to get the mRNADefaultOptions of OptionManagement.
getNa() - Method in class melting.Environment
This method is called to get the sodium concentration.
getNaEqMethod(HashMap<String, String>) - Method in class melting.configuration.RegisterMethods
This method is called to get the SodiumEquivalentMethod which represents the method or model for the sodium equivalence in the HashMap 'optionSet'.
getName() - Method in class melting.approximativeMethods.Ahsen01
Gets the name of the method.
getName() - Method in class melting.approximativeMethods.MarmurChester62_93
Gets the full name of the method.
getName() - Method in class melting.approximativeMethods.MarmurSchildkrautDoty
Gets the full name of the method.
getName() - Method in class melting.approximativeMethods.Owen69
Gets the full name of the method.
getName() - Method in class melting.approximativeMethods.Santalucia98
Gets the full name of the method.
getName() - Method in class melting.approximativeMethods.WetmurDNA91
Gets the full name of the method.
getName() - Method in class melting.approximativeMethods.WetmurDNARNA91
Gets the full name of the method.
getName() - Method in class melting.approximativeMethods.WetmurRNA91
Gets the full name of the method.
getName() - Method in class melting.handlers.ThermoHandler
This method is called to get the name String of the ThermoHandler object.
getName() - Method in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.mixedNaMgCorrections.Owczarzy08MixedNaMgCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.Ahsen01SodiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.FrankKamenetskii71SodiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.MarmurSchildkrautDoty98_62SodiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection19
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection20
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection21
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection22
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.Santalucia96SodiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.Santalucia98_04SodiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.SchildkrautLifson65SodiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.Tan06SodiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.Tan07SodiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumCorrections.Wetmur91SodiumCorrection
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumEquivalence.Ahsen01_NaEquivalent
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumEquivalence.Mitsuhashi96NaEquivalent
Gets the full name of the method.
getName() - Method in class melting.ionCorrection.sodiumEquivalence.Peyret00_NaEquivalent
Gets the full name of the method.
getName() - Method in interface melting.methodInterfaces.NamedMethod
 
getName() - Method in class melting.otherCorrections.dmsoCorrections.Ahsen01DMSOCorrection
Gets the full name of the method.
getName() - Method in class melting.otherCorrections.dmsoCorrections.Cullen76DMSOCorrection
Gets the full name of the method.
getName() - Method in class melting.otherCorrections.dmsoCorrections.Escara80DMSOCorrection
Gets the full name of the method.
getName() - Method in class melting.otherCorrections.dmsoCorrections.Musielski81DMSOCorrection
Gets the full name of the method.
getName() - Method in class melting.otherCorrections.formamideCorrections.Blake96FormamideCorrection
Gets the full name of the method.
getName() - Method in class melting.otherCorrections.formamideCorrections.FormamideLinearMethod
Gets the full name of the method.
getName() - Method in class melting.patternModels.cngPatterns.Broda05CNGRepeats
Gets the full name of the method.
getName() - Method in class melting.patternModels.cricksPair.AllawiSantalucia97
Gets the full name of the method.
getName() - Method in class melting.patternModels.cricksPair.Breslauer86
Gets the full name of the method.
getName() - Method in class melting.patternModels.cricksPair.Freier86
Gets the full name of the method.
getName() - Method in class melting.patternModels.cricksPair.Santalucia04
Gets the full name of the method.
getName() - Method in class melting.patternModels.cricksPair.Santalucia96
Gets the full name of the method.
getName() - Method in class melting.patternModels.cricksPair.Sugimoto95
Gets the full name of the method.
getName() - Method in class melting.patternModels.cricksPair.Sugimoto96
Gets the full name of the method.
getName() - Method in class melting.patternModels.cricksPair.Tanaka04
Gets the full name of the method.
getName() - Method in class melting.patternModels.cricksPair.Turner06
Gets the full name of the method.
getName() - Method in class melting.patternModels.cricksPair.Xia98
Gets the full name of the method.
getName() - Method in class melting.patternModels.InternalLoops.Santalucia04InternalLoop
Gets the full name of the method.
getName() - Method in class melting.patternModels.InternalLoops.Turner06InternalLoop
Gets the full name of the method.
getName() - Method in class melting.patternModels.InternalLoops.Znosko071x2Loop
Gets the full name of the method.
getName() - Method in class melting.patternModels.longBulge.Santalucia04LongBulgeLoop
Gets the full name of the method.
getName() - Method in class melting.patternModels.longBulge.Turner99_06LongBulgeLoop
Gets the full name of the method.
getName() - Method in class melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd
Gets the full name of the method.
getName() - Method in class melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd
Gets the full name of the method.
getName() - Method in class melting.patternModels.secondDanglingEnds.Serra05DoubleDanglingEnd
Gets the full name of the method.
getName() - Method in class melting.patternModels.secondDanglingEnds.Serra06DoubleDanglingEnd
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleBulge.Santalucia04SingleBulgeLoop
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleBulge.Serra07SingleBulgeLoop
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleBulge.Turner99_06SingleBulgeLoop
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleMismatch.Turner06mm
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleMismatch.Watkins11mm
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleMismatch.Znosko07mm
Gets the full name of the method.
getName() - Method in class melting.patternModels.singleMismatch.Znosko08mm
Gets the full name of the method.
getName() - Method in class melting.patternModels.specificAcids.Asanuma05Azobenzene
Gets the full name of the method.
getName() - Method in class melting.patternModels.specificAcids.LockedAcidNNMethod
Gets the full name of the method.
getName() - Method in class melting.patternModels.specificAcids.McTigue04LockedAcid
Gets the full name of the method.
getName() - Method in class melting.patternModels.specificAcids.Owczarzy11LockedAcid
Gets the full name of the method.
getName() - Method in class melting.patternModels.specificAcids.Owczarzy11SingleMismatchLockedAcid
Gets the full name of the method.
getName() - Method in class melting.patternModels.specificAcids.Owczarzy11TandemLockedAcid
Gets the full name of the method.
getName() - Method in class melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine
Gets the full name of the method.
getName() - Method in class melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm
Gets the full name of the method.
getName() - Method in class melting.patternModels.tandemMismatches.Turner99_06tanmm
Gets the full name of the method.
getName() - Method in class melting.patternModels.wobble.Santalucia05Inosine
Gets the full name of the method.
getName() - Method in class melting.patternModels.wobble.Serra12Wobble
Gets the full name of the method.
getName() - Method in class melting.patternModels.wobble.Turner99Wobble
Gets the full name of the method.
getName() - Method in class melting.patternModels.wobble.Znosko07Inosine
Gets the full name of the method.
getNNPairWithoutHydroxyA(int) - Method in class melting.sequences.NucleotidSequences
to get the two nucleic acids from each sequence in the Crick's pair at the position "pos" in the duplex.
getNNvalue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics containing the parameters for the crick's pair composed of the String seq1 and the String seq2.
getNucleotides() - Method in class melting.Environment
This method is called to get the oligomerConcentration of Environment.
getNumberTerminal5TA(int, int) - Method in class melting.sequences.NucleotidSequences
calculates the number of terminal 5'T3'A in the subduplex between pos1 and pos2
getOptions() - Method in class melting.Environment
This method is called to get the HashMap options of Environment.
getOptionText() - Method in class meltinggui.widgets.ComboBoxOption
Gets the option text.
getPatternComputationMethod(String, String) - Method in class melting.configuration.RegisterMethods
This method is called to get the PatternComputationMethod which represents the method 'methodName' entered with the option 'optionName'.
getPenalty(String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the penalty of type 'type'.
getPenalty(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for a penalty of type 'type' for the specified parameter.
getPosition() - Method in class melting.sequences.BasePair
This method is called to get the position of BasePair in the duplex.
getPreferredSize() - Method in class meltinggui.widgets.MeltingTextArea
We override the getPreferredSize method in order to produce better resizing behaviour.
getRegister() - Method in class melting.approximativeMethods.ApproximativeMode
 
getRegister() - Method in interface melting.methodInterfaces.MeltingComputationMethod
This method is called to get the RegisterMethod of the implemented class.
getRegister() - Method in class melting.nearestNeighborModel.NearestNeighborMode
 
getResult() - Method in class melting.Environment
This method is called to get the ThermoResult of Environment.
getResults() - Method in class meltinggui.MeltingCalculator
Returns the results from MELTING.
getRNADefaultOptions() - Method in class melting.configuration.OptionManagement
This method is called to get the RNADefaultOptions of OptionManagement.
getSaltIndependentEntropy() - Method in class melting.ThermoResult
This method is called to get the SaltIndependentEntropy of ThermoResult.
getScreenPosition(Frame) - Method in class meltinggui.frames.FrameScreenPosition
Fills in the fields from the current screen position of a Frame object.
getScreenPosition(JInternalFrame) - Method in class meltinggui.frames.FrameScreenPosition
Fills in the fields from the current screen position of a JInternalFrame object.
getSecondDanglingValue(String, String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the dangling end present in the duplex composed of seq1 and seq2 with the specified sens.
getSequence(int, int, String) - Method in class melting.sequences.NucleotidSequences
This method is called to get a substring of the sequence String between the positions pos1 and pos2 in the duplex.
getSequence() - Method in class melting.sequences.NucleotidSequences
This method is called to get the encoded sequence String of NucleotidSequences.
getSequence(int, int) - Method in class melting.sequences.NucleotidSequences
This method is called to get a substring between two positions of the sequence String.
getSequenceContaining(String, int, int) - Method in class melting.sequences.NucleotidSequences
this method is called to get the String sequence or complementary of NucleotidSequences.
getSequenceNNPair(int) - Method in class melting.sequences.NucleotidSequences
to get the two nucleic acids which are from the sequence (5'3') in the Crick's pair at the position "pos" in the duplex.
getSequenceNNPairUnlocked(int) - Method in class melting.sequences.NucleotidSequences
to get the two unlocked nucleic acids which are from the sequence (5'3') in the Crick's pair at the position "pos" in the duplex.
getSequences() - Method in class melting.Environment
This method is called to get the sequences NucleotidSequences of Environment.
getSequenceSens(String, int, int) - Method in class melting.sequences.NucleotidSequences
To get the orientation of the subsequence sequence.
getSequenceText() - Method in class meltinggui.dialogs.SequenceDialog
Gets the sequence text.
getSingleBulgeLoopvalue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the single bulge (seq1, seq2).
getSingleBulgeNeighbors(int) - Method in class melting.sequences.NucleotidSequences
This method is called to get the base pairs adjacent to the single bulge loop (unpaired nucleic acid) at the position pos1 in the duplex ArrayList
getSodiumEquivalent(double, double, double, double, double, double) - Method in class melting.ionCorrection.sodiumEquivalence.SodiumEquivalent
This method is called to get a sodium equivalent concentration when other cations are present.
getsymmetry() - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the symmetry correction.
getTerminal(String) - Method in class melting.DataCollect
to get the Thermodynamics containing the parameters for the specified type of terminal base pair.
getTerminalMismatchvalue(String, String) - Method in class melting.DataCollect
to get the Thermodynamics object containing the parameters for the terminal mismatching base pair (seq1, seq2) of a hairpin loop.
getThermo() - Method in class melting.handlers.ThermoHandler
This method is called to get the Thermodynamics of the ThermoHandler object.
getTm() - Method in class melting.ThermoResult
This method is called to get the Tm of ThermoResult.
getTopAcid() - Method in class melting.sequences.BasePair
This method is called to get the nucleic acid "TopAcid" of BasePair.
getTris() - Method in class melting.Environment
This method is called to get the Tris buffer concentration.
getType() - Method in class melting.handlers.DataHandler
This method is called to get the type String of DataHandler.
getValue() - Method in class meltinggui.widgets.InputField
Gets the value from the widget.
getValue(int) - Method in class meltinggui.widgets.InputFieldArray
Get the value from a particular widget.
getValue() - Method in interface meltinggui.widgets.InputWidgetInterface
Gets the value given by the user.
getValue() - Method in class meltinggui.widgets.MeltingComboBox
Gets the command-line text corrseponding to the selected option.
getValue() - Method in class meltinggui.widgets.MeltingTextArea
Returns the text from the area.
getValue() - Method in class meltinggui.widgets.MeltingTextField
Returns the text from the field.
gFormula - Static variable in class melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection
String gFormula : function associated with the electrostatic folding free energy per base stack.
gFormula - Static variable in class melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection
String gFormula : function associated with the electrostatic folding free energy per base stack.
gFormula - Static variable in class melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection
String gFormula : function associated with the electrostatic folding free energy per base stack.
GlobalInitiation - Class in melting.patternModels.cricksPair
This class represents one model to compute the initiation enthalpy and entropy.
GlobalInitiation() - Constructor for class melting.patternModels.cricksPair.GlobalInitiation
 
globalMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of computation method (approximative "-A" or nearest neighbor "-NN").
GlobalSingleBulgeLoopMethod - Class in melting.patternModels.singleBulge
This class represents one single bulge loop model.
GlobalSingleBulgeLoopMethod() - Constructor for class melting.patternModels.singleBulge.GlobalSingleBulgeLoopMethod
 
GuiScreenPositions - Class in meltinggui.frames
The locations on the screen of the GUI and all the components it contains.
GuiScreenPositions(OuterFrame, MeltingFrame, ErrorFrame) - Constructor for class meltinggui.frames.GuiScreenPositions
Fills in the fields from the frames themselves.
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N

NaEquivalentMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of sodium equivalence method.
NamedMethod - Interface in melting.methodInterfaces
An interface representing a method that can be used in the MELTING software.
NearestNeighborMode - Class in melting.nearestNeighborModel
This class represents the nearest neighbor model.
NearestNeighborMode() - Constructor for class melting.nearestNeighborModel.NearestNeighborMode
 
NN_Path - Static variable in class melting.configuration.OptionManagement
Option name for the data file pathway.
NNMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of nearest neighbor computation method.
NodeHandler - Class in melting.handlers
This class represents a Handler for any node of the data xml files.
NodeHandler() - Constructor for class melting.handlers.NodeHandler
 
NoExistingMethodException - Exception in melting.exceptions
This class represents an exception for a method or model which doesn't exist.
NoExistingMethodException() - Constructor for exception melting.exceptions.NoExistingMethodException
 
NoExistingMethodException(String, Throwable) - Constructor for exception melting.exceptions.NoExistingMethodException
 
NoExistingMethodException(Throwable) - Constructor for exception melting.exceptions.NoExistingMethodException
 
NoExistingMethodException(String) - Constructor for exception melting.exceptions.NoExistingMethodException
 
NoExistingOutputFileException - Exception in melting.exceptions
This class represents an exception for an output file which doesn't exist.
NoExistingOutputFileException() - Constructor for exception melting.exceptions.NoExistingOutputFileException
 
NoExistingOutputFileException(String, Throwable) - Constructor for exception melting.exceptions.NoExistingOutputFileException
 
NoExistingOutputFileException(Throwable) - Constructor for exception melting.exceptions.NoExistingOutputFileException
 
NoExistingOutputFileException(String) - Constructor for exception melting.exceptions.NoExistingOutputFileException
 
NucleicAcidNotKnownException - Exception in melting.exceptions
This class represents an exception for a nucleic acid which is not known by Melting.
NucleicAcidNotKnownException() - Constructor for exception melting.exceptions.NucleicAcidNotKnownException
 
NucleicAcidNotKnownException(String, Throwable) - Constructor for exception melting.exceptions.NucleicAcidNotKnownException
 
NucleicAcidNotKnownException(Throwable) - Constructor for exception melting.exceptions.NucleicAcidNotKnownException
 
NucleicAcidNotKnownException(String) - Constructor for exception melting.exceptions.NucleicAcidNotKnownException
 
nucleotides - Static variable in class melting.configuration.OptionManagement
Option name for the oligomer concentration (mol/L).
NucleotidSequences - Class in melting.sequences
This class represents a pair of nucleic acid sequences.
NucleotidSequences(String, String) - Constructor for class melting.sequences.NucleotidSequences
Creates a NucleotidSequences object from two String.
NucleotidSequences(String, NucleotidSequences) - Constructor for class melting.sequences.NucleotidSequences
Creates a new NucleotidSequences object from a reference nucleotiDSequences object.
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M

main(String[]) - Static method in class examples.MainTestApproximativeMode
 
main(String[]) - Static method in class examples.MainTestApproximativeModeMeltingC
 
main(String[]) - Static method in class examples.MainTestAzobenzene
 
main(String[]) - Static method in class examples.MainTestCNGSequences
 
main(String[]) - Static method in class examples.MainTestDNADanglingEndMeltingC
 
main(String[]) - Static method in class examples.MainTestDNAMagnesiumCorrections
 
main(String[]) - Static method in class examples.MainTestDNAMismatchesMeltingC
 
main(String[]) - Static method in class examples.MainTestDNASodiumCorrections
 
main(String[]) - Static method in class examples.MainTestGUBasePairs
 
main(String[]) - Static method in class examples.MainTestHydroxyadenine
 
main(String[]) - Static method in class examples.MainTestInosineBasePairs
 
main(String[]) - Static method in class examples.MainTestInosineMelting4_3
 
main(String[]) - Static method in class examples.MainTestInternalLoop
 
main(String[]) - Static method in class examples.MainTestLockedAcidNucleic
 
main(String[]) - Static method in class examples.MainTestLongDanglingEnd
 
main(String[]) - Static method in class examples.MainTestMeltingC4_3PerfectMatching
 
main(String[]) - Static method in class examples.MainTestMeltingCPerfectMatching
 
main(String[]) - Static method in class examples.MainTestNaEqMethods
 
main(String[]) - Static method in class examples.MainTestPerfectMatching
 
main(String[]) - Static method in class examples.MainTestSecondDanglingEnd
 
main(String[]) - Static method in class examples.MainTestSingleBulgeLoops
 
main(String[]) - Static method in class examples.MainTestSingleDanglingEnd
 
main(String[]) - Static method in class examples.MainTestSingleMismatches
 
main(String[]) - Static method in class examples.MainTestSingleMismatchLockedAcidNucleic
 
main(String[]) - Static method in class examples.MainTestTandemLockedAcidNucleic
 
main(String[]) - Static method in class examples.MainTestTandemMismatches
 
main(String[]) - Static method in class melting.BatchMain
 
main(String[]) - Static method in class melting.CompatibleMain
 
Main - Class in melting
The Melting main class which contains the public static void main(String[] args) method.
Main() - Constructor for class melting.Main
 
main(String[]) - Static method in class melting.Main
 
main(String[]) - Static method in class meltinggui.MeltingGui
Starts up the new frame, and creates an instance of MELTING on it.
MainTest - Class in examples
This class contains the different method tests.
MainTest() - Constructor for class examples.MainTest
 
MainTestApproximativeMode - Class in examples
This class exists to test the different approximative methods.
MainTestApproximativeMode() - Constructor for class examples.MainTestApproximativeMode
 
MainTestApproximativeModeMeltingC - Class in examples
This class exists to test the formulas approximations of MELTING 4.2 with DNA sequences.
MainTestApproximativeModeMeltingC() - Constructor for class examples.MainTestApproximativeModeMeltingC
 
MainTestAzobenzene - Class in examples
This class exists to test the different azobenzene methods.
MainTestAzobenzene() - Constructor for class examples.MainTestAzobenzene
 
MainTestCNGSequences - Class in examples
This class exists to test the different CNG repeats methods.
MainTestCNGSequences() - Constructor for class examples.MainTestCNGSequences
 
MainTestDNADanglingEndMeltingC - Class in examples
 
MainTestDNADanglingEndMeltingC() - Constructor for class examples.MainTestDNADanglingEndMeltingC
 
MainTestDNAMagnesiumCorrections - Class in examples
This class exists to test the different magnesium corrections with DNA sequences.
MainTestDNAMagnesiumCorrections() - Constructor for class examples.MainTestDNAMagnesiumCorrections
 
MainTestDNAMismatchesMeltingC - Class in examples
 
MainTestDNAMismatchesMeltingC() - Constructor for class examples.MainTestDNAMismatchesMeltingC
 
MainTestDNASodiumCorrections - Class in examples
This class exists to test the different sodium corrections with DNA sequences.
MainTestDNASodiumCorrections() - Constructor for class examples.MainTestDNASodiumCorrections
 
MainTestGUBasePairs - Class in examples
This class exists to test the different GU base pair methods.
MainTestGUBasePairs() - Constructor for class examples.MainTestGUBasePairs
 
MainTestHydroxyadenine - Class in examples
This class exists to test the different hydroxyadenine methods.
MainTestHydroxyadenine() - Constructor for class examples.MainTestHydroxyadenine
 
MainTestInosineBasePairs - Class in examples
This class exists to test the different inosine methods.
MainTestInosineBasePairs() - Constructor for class examples.MainTestInosineBasePairs
 
MainTestInosineMelting4_3 - Class in examples
 
MainTestInosineMelting4_3() - Constructor for class examples.MainTestInosineMelting4_3
 
MainTestInternalLoop - Class in examples
This class exists to test the different internal loop methods.
MainTestInternalLoop() - Constructor for class examples.MainTestInternalLoop
 
MainTestLockedAcidNucleic - Class in examples
This class exists to test the different locked nucleic acid methods.
MainTestLockedAcidNucleic() - Constructor for class examples.MainTestLockedAcidNucleic
 
MainTestLongDanglingEnd - Class in examples
This class exists to test the different long dangling end methods.
MainTestLongDanglingEnd() - Constructor for class examples.MainTestLongDanglingEnd
 
MainTestMeltingC4_3PerfectMatching - Class in examples
This class exists to test the different nearest neighbor parameters with Melting 4.3.
MainTestMeltingC4_3PerfectMatching() - Constructor for class examples.MainTestMeltingC4_3PerfectMatching
 
MainTestMeltingCPerfectMatching - Class in examples
This class exists to test the different nearest neighbor parameters with Melting 4.2.
MainTestMeltingCPerfectMatching() - Constructor for class examples.MainTestMeltingCPerfectMatching
 
MainTestNaEqMethods - Class in examples
This class exists to test the sodium equivalent formulas with DNA sequences.
MainTestNaEqMethods() - Constructor for class examples.MainTestNaEqMethods
 
MainTestPerfectMatching - Class in examples
This class exists to test the different nearest neighbor methods.
MainTestPerfectMatching() - Constructor for class examples.MainTestPerfectMatching
 
MainTestSecondDanglingEnd - Class in examples
This class exists to test the different second dangling end methods.
MainTestSecondDanglingEnd() - Constructor for class examples.MainTestSecondDanglingEnd
 
MainTestSingleBulgeLoops - Class in examples
This class exists to test the different single bulge loop methods.
MainTestSingleBulgeLoops() - Constructor for class examples.MainTestSingleBulgeLoops
 
MainTestSingleDanglingEnd - Class in examples
This class exists to test the different single dangling end methods.
MainTestSingleDanglingEnd() - Constructor for class examples.MainTestSingleDanglingEnd
 
MainTestSingleMismatches - Class in examples
This class exists to test the different single mismatch methods.
MainTestSingleMismatches() - Constructor for class examples.MainTestSingleMismatches
 
MainTestSingleMismatchLockedAcidNucleic - Class in examples
This class exists to test the different tandem locked nucleic acid methods.
MainTestSingleMismatchLockedAcidNucleic() - Constructor for class examples.MainTestSingleMismatchLockedAcidNucleic
 
MainTestTandemLockedAcidNucleic - Class in examples
This class exists to test the different tandem locked nucleic acid methods.
MainTestTandemLockedAcidNucleic() - Constructor for class examples.MainTestTandemLockedAcidNucleic
 
MainTestTandemMismatches - Class in examples
This class exists to test the different tandem mimsatches methods.
MainTestTandemMismatches() - Constructor for class examples.MainTestTandemMismatches
 
makeMethodList() - Static method in class melting.configuration.RegisterMethods
Creates an instance of the MethodType enum, initialized with all the (non-final) methods from the RegisterMethods class.
MarmurChester62_93 - Class in melting.approximativeMethods
This class represents the model che93.
MarmurChester62_93(double, String) - Constructor for class melting.approximativeMethods.MarmurChester62_93
Sets up the private variables: parameter and methodName.
MarmurChester62_93() - Constructor for class melting.approximativeMethods.MarmurChester62_93
Sets up the private variables for the uncorrected version.
MarmurChester62_93_corr - Class in melting.approximativeMethods
This class represents the model che93corr.
MarmurChester62_93_corr() - Constructor for class melting.approximativeMethods.MarmurChester62_93_corr
Sets up the private variables for the corrected method.
MarmurSchildkrautDoty - Class in melting.approximativeMethods
This class represents the model schdot.
MarmurSchildkrautDoty() - Constructor for class melting.approximativeMethods.MarmurSchildkrautDoty
 
MarmurSchildkrautDoty98_62SodiumCorrection - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model marschdot.
MarmurSchildkrautDoty98_62SodiumCorrection() - Constructor for class melting.ionCorrection.sodiumCorrections.MarmurSchildkrautDoty98_62SodiumCorrection
 
maximumLayoutSize(Container) - Method in class meltinggui.MeltingLayout
Returns the maximum size for the specified container.
McTigue04LockedAcid - Class in melting.patternModels.specificAcids
This class represents the locked nucleic acid (AL, GL, CL or TL) model mct04.
McTigue04LockedAcid() - Constructor for class melting.patternModels.specificAcids.McTigue04LockedAcid
 
melting - package melting
 
melting.approximativeMethods - package melting.approximativeMethods
 
melting.configuration - package melting.configuration
 
melting.correctionMethods - package melting.correctionMethods
 
melting.exceptions - package melting.exceptions
 
melting.handlers - package melting.handlers
 
melting.ionCorrection.magnesiumCorrections - package melting.ionCorrection.magnesiumCorrections
 
melting.ionCorrection.mixedNaMgCorrections - package melting.ionCorrection.mixedNaMgCorrections
 
melting.ionCorrection.sodiumCorrections - package melting.ionCorrection.sodiumCorrections
 
melting.ionCorrection.sodiumEquivalence - package melting.ionCorrection.sodiumEquivalence
 
melting.methodInterfaces - package melting.methodInterfaces
 
melting.nearestNeighborModel - package melting.nearestNeighborModel
 
melting.otherCorrections.dmsoCorrections - package melting.otherCorrections.dmsoCorrections
 
melting.otherCorrections.formamideCorrections - package melting.otherCorrections.formamideCorrections
 
melting.patternModels - package melting.patternModels
 
melting.patternModels.cngPatterns - package melting.patternModels.cngPatterns
 
melting.patternModels.cricksPair - package melting.patternModels.cricksPair
 
melting.patternModels.InternalLoops - package melting.patternModels.InternalLoops
 
melting.patternModels.longBulge - package melting.patternModels.longBulge
 
melting.patternModels.longDanglingEnds - package melting.patternModels.longDanglingEnds
 
melting.patternModels.secondDanglingEnds - package melting.patternModels.secondDanglingEnds
 
melting.patternModels.singleBulge - package melting.patternModels.singleBulge
 
melting.patternModels.singleDanglingEnds - package melting.patternModels.singleDanglingEnds
 
melting.patternModels.singleMismatch - package melting.patternModels.singleMismatch
 
melting.patternModels.specificAcids - package melting.patternModels.specificAcids
 
melting.patternModels.tandemMismatches - package melting.patternModels.tandemMismatches
 
melting.patternModels.wobble - package melting.patternModels.wobble
 
melting.sequences - package melting.sequences
 
MeltingCalculator - Class in meltinggui
Class intended to provide an interface between the GUI and the MELTING program itself.
MeltingCalculator(String[]) - Constructor for class meltinggui.MeltingCalculator
Creates the calculator.
MeltingComboBox - Class in meltinggui.widgets
A combo box where the user can specify a particular option.
MeltingComboBox(ComboBoxOption[]) - Constructor for class meltinggui.widgets.MeltingComboBox
Fills in the combo box options, and sets up the combo box model.
MeltingComputationMethod - Interface in melting.methodInterfaces
This interface is implemented by classes which contain methods to compute the melting temperature.
MeltingFormatter - Class in melting
This class extends Formatter.
MeltingFormatter() - Constructor for class melting.MeltingFormatter
 
MeltingFrame - Class in meltinggui.frames
The frame that opens when the user runs the GUI.
MeltingFrame() - Constructor for class meltinggui.frames.MeltingFrame
Creates the new frame.
meltinggui - package meltinggui
 
MeltingGui - Class in meltinggui
The Main class for the Melting GUI.
MeltingGui() - Constructor for class meltinggui.MeltingGui
Sets up the GUI and displays the main MELTING frame.
meltinggui.dialogs - package meltinggui.dialogs
 
meltinggui.frames - package meltinggui.frames
 
meltinggui.widgets - package meltinggui.widgets
 
meltingHelp - Static variable in class melting.configuration.OptionManagement
Option name for the melting help documentation.
meltingHelpAlt - Static variable in class melting.configuration.OptionManagement
Alternative option name for the melting help documentation.
MeltingLayout - Class in meltinggui
A layout manager designed for use with label/text pairs.
MeltingLayout(Container) - Constructor for class meltinggui.MeltingLayout
Constructs a new MELTING layout with no gaps between components.
MeltingLayout(Container, int, int) - Constructor for class meltinggui.MeltingLayout
Constructs a MELTING layout with the specified gaps between components.
MeltingLayout.ComponentGroupType - Enum in meltinggui
The two possible component groups: Label group and Input group.
MeltingLayout.Size - Enum in meltinggui
Different types of sizes that we might want to find: maximum size, preferred size and minimum size.
MeltingObservable - Class in meltinggui
Class created with the sole intention of extending the {@link java.util.Observable Observable class and overriding its setChanged method so it is no longer protected.
MeltingObservable() - Constructor for class meltinggui.MeltingObservable
 
MeltingTextArea - Class in meltinggui.widgets
A text area for use with the MELTING program.
MeltingTextArea() - Constructor for class meltinggui.widgets.MeltingTextArea
Creates a new MELTING text area with the default number of 4 rows and 32 columns.
MeltingTextArea(int, int) - Constructor for class meltinggui.widgets.MeltingTextArea
Creates a new MELTING text area with a given number of columns.
MeltingTextField - Class in meltinggui.widgets
A text box for use with the MELTING program.
MeltingTextField() - Constructor for class meltinggui.widgets.MeltingTextField
Creates a new MELTING text field with the default number of 16 columns.
MeltingTextField(int) - Constructor for class meltinggui.widgets.MeltingTextField
Creates a new MELTING text field with a given number of columns.
MethodNotApplicableException - Exception in melting.exceptions
This class represents an exception for a method or model which is not applicable.
MethodNotApplicableException(String) - Constructor for exception melting.exceptions.MethodNotApplicableException
 
MethodNotApplicableException() - Constructor for exception melting.exceptions.MethodNotApplicableException
 
MethodNotApplicableException(String, Throwable) - Constructor for exception melting.exceptions.MethodNotApplicableException
 
MethodNotApplicableException(Throwable) - Constructor for exception melting.exceptions.MethodNotApplicableException
 
MethodText - Class in melting.configuration
The text representations corresponding to a method used in melting temperature computation.
MethodText(String, String) - Constructor for class melting.configuration.MethodText
Sets up the method name and command line flag.
minimumLayoutSize(Container) - Method in class meltinggui.MeltingLayout
Returns the minimum size for the specified container.
Mitsuhashi96NaEquivalent - Class in melting.ionCorrection.sodiumEquivalence
This class represents the model for a sodium equivalence mit96.
Mitsuhashi96NaEquivalent() - Constructor for class melting.ionCorrection.sodiumEquivalence.Mitsuhashi96NaEquivalent
 
Musielski81DMSOCorrection - Class in melting.otherCorrections.dmsoCorrections
This class represents the DMSO correction model mus81.
Musielski81DMSOCorrection() - Constructor for class melting.otherCorrections.dmsoCorrections.Musielski81DMSOCorrection
 
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R

readFile(InputStream, OutputStream, String[]) - Static method in class melting.BatchMain
 
readFile(File) - Static method in class melting.FileReader
stocks the thermodynamic parameters from the file in a HashMap.
readMeltingHelp() - Method in class melting.configuration.OptionManagement
displays Melting help documentation.
readOptions(String[]) - Method in class melting.configuration.OptionManagement
if at least one of the options entered by the user is an option to display some information about Melting, the requested information is displayed.
register - Variable in class melting.approximativeMethods.ApproximativeMode
RegisterMethods register : registers all the pattern computation methods implemented by Melting
RegisterMethods - Class in melting.configuration
This class registers all the methods and models implemented by Melting.
RegisterMethods() - Constructor for class melting.configuration.RegisterMethods
creates a RegisterMethods object with the different initialised HasMaps.
RegisterMethods.MethodType - Enum in melting.configuration
Represents a particular type of method (e.g., approximative method, double dangling end method, Mg/Na mix correction method).
removeLayoutComponent(Component) - Method in class meltinggui.MeltingLayout
Removes the specified component from this MELTING layout.
removeTerminalUnpairedNucleotides() - Method in class melting.sequences.NucleotidSequences
find the real starting and ending positions of the duplex.
restoreScreenPositions() - Method in class meltinggui.frames.OuterFrame
Sets up the screen positions of the frames.
ResultsPanel - Class in meltinggui.dialogs
A panel to display the melting temperature, enthalpy and entropy results.
ResultsPanel() - Constructor for class meltinggui.dialogs.ResultsPanel
Create and set up the panel.
runMelting(OutputStream, String[]) - Static method in class melting.BatchMain
 
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D

d - Variable in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
 
DataCollect - Class in melting
This class is useful to extract the different thermodynamic parameters from the HashMap which contains them.
DataCollect() - Constructor for class melting.DataCollect
 
DataHandler - Class in melting.handlers
This class represents a Handler to parse the Data nodes in the xml files.
DataHandler() - Constructor for class melting.handlers.DataHandler
 
dataPathway - Static variable in class melting.configuration.OptionManagement
Option name for the default melting data files pathway.
dataPathwayValue - Static variable in class melting.configuration.OptionManagement
String dataPathwayValue : default Melting data file pathway.
decodeSequences(String, String) - Static method in class melting.sequences.NucleotidSequences
decodes the String sequence and complementary of NucleotidSequences.
DecomposedInitiation - Class in melting.patternModels.cricksPair
This class represents one model to compute the initiation enthalpy and entropy.
DecomposedInitiation() - Constructor for class melting.patternModels.cricksPair.DecomposedInitiation
 
defaultFileName - Static variable in class melting.patternModels.cngPatterns.Broda05CNGRepeats
String defaultFileName : default name for the xml file containing the thermodynamic parameters for CNG repeats
defaultFileName - Static variable in class melting.patternModels.cricksPair.AllawiSantalucia97
String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
defaultFileName - Static variable in class melting.patternModels.cricksPair.Breslauer86
String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
defaultFileName - Static variable in class melting.patternModels.cricksPair.Freier86
String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
defaultFileName - Static variable in class melting.patternModels.cricksPair.Santalucia04
String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
defaultFileName - Static variable in class melting.patternModels.cricksPair.Santalucia96
String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
defaultFileName - Static variable in class melting.patternModels.cricksPair.Sugimoto95
String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
defaultFileName - Static variable in class melting.patternModels.cricksPair.Sugimoto96
String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
defaultFileName - Static variable in class melting.patternModels.cricksPair.Tanaka04
String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
defaultFileName - Static variable in class melting.patternModels.cricksPair.Turner06
String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
defaultFileName - Static variable in class melting.patternModels.cricksPair.Xia98
String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
defaultFileName - Static variable in class melting.patternModels.InternalLoops.Santalucia04InternalLoop
String defaultFileName : default name for the xml file containing the thermodynamic parameters for internal loop
defaultFileName - Static variable in class melting.patternModels.InternalLoops.Turner06InternalLoop
String defaultFileName : default name for the xml file containing the thermodynamic parameters for internal loop
defaultFileName - Static variable in class melting.patternModels.InternalLoops.Znosko071x2Loop
String defaultFileName : default name for the xml file containing the thermodynamic parameters for internal loop
defaultFileName - Static variable in class melting.patternModels.longBulge.Santalucia04LongBulgeLoop
String defaultFileName : default name for the xml file containing the thermodynamic parameters for long bulge loop
defaultFileName - Static variable in class melting.patternModels.longBulge.Turner99_06LongBulgeLoop
String defaultFileName : default name for the xml file containing the thermodynamic parameters for long bulge loop
defaultFileName - Static variable in class melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd
String defaultFileName : default name for the xml file containing the thermodynamic parameters for long dangling end (just long poly A)
defaultFileName - Static variable in class melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd
String defaultFileName : default name for the xml file containing the thermodynamic parameters for long dangling end (just long poly A)
defaultFileName - Static variable in class melting.patternModels.secondDanglingEnds.Serra05DoubleDanglingEnd
String defaultFileName : default name for the xml file containing the thermodynamic parameters for second dangling end
defaultFileName - Static variable in class melting.patternModels.secondDanglingEnds.Serra06DoubleDanglingEnd
String defaultFileName : default name for the xml file containing the thermodynamic parameters for second dangling end
defaultFileName - Static variable in class melting.patternModels.singleBulge.Serra07SingleBulgeLoop
String defaultFileName : default name for the xml file containing the thermodynamic parameters for single bulge loop
defaultFileName - Static variable in class melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop
String defaultFileName : default name for the xml file containing the thermodynamic parameters for single bulge loop
defaultFileName - Static variable in class melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd
String defaultFileName : default name for the xml file containing the thermodynamic parameters for single dangling end
defaultFileName - Static variable in class melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd
String defaultFileName : default name for the xml file containing the thermodynamic parameters for single dangling end
defaultFileName - Static variable in class melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm
String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch
defaultFileName - Static variable in class melting.patternModels.singleMismatch.Turner06mm
String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch
defaultFileName - Static variable in class melting.patternModels.singleMismatch.Watkins11mm
Default name for the xml file containing the thermodynamic parameters for a single mismatch in a DNA/RNA duplex.
defaultFileName - Static variable in class melting.patternModels.singleMismatch.Znosko07mm
String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch
defaultFileName - Static variable in class melting.patternModels.singleMismatch.Znosko08mm
String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch
defaultFileName - Static variable in class melting.patternModels.specificAcids.Asanuma05Azobenzene
 
defaultFileName - Static variable in class melting.patternModels.specificAcids.McTigue04LockedAcid
String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
defaultFileName - Static variable in class melting.patternModels.specificAcids.Owczarzy11LockedAcid
String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
defaultFileName - Static variable in class melting.patternModels.specificAcids.Owczarzy11SingleMismatchLockedAcid
String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
defaultFileName - Static variable in class melting.patternModels.specificAcids.Owczarzy11TandemLockedAcid
String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
defaultFileName - Static variable in class melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine
String defaultFileName : default name for the xml file containing the thermodynamic parameters for hydroxyadenine mismatch
defaultFileName - Static variable in class melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm
String defaultFileName : default name for the xml file containing the thermodynamic parameters for tandem mismatches
defaultFileName - Static variable in class melting.patternModels.tandemMismatches.Turner99_06tanmm
String defaultFileName : default name for the xml file containing the thermodynamic parameters for tandem mismatches
defaultFileName - Static variable in class melting.patternModels.wobble.Santalucia05Inosine
String defaultFileName : default name for the xml file containing the thermodynamic parameters for inosine
defaultFileName - Static variable in class melting.patternModels.wobble.Serra12Wobble
String defaultFileName : default name for the xml file containing the thermodynamic parameters for GU base pairs
defaultFileName - Static variable in class melting.patternModels.wobble.Turner99Wobble
String defaultFileName : default name for the xml file containing the thermodynamic parameters for GU base pairs
defaultFileName - Static variable in class melting.patternModels.wobble.Znosko07Inosine
String defaultFileName : default name for the xml file containing the thermodynamic parameters for inosine
DialogInterface - Interface in meltinggui.dialogs
An interface that represents a dialog on the GUI.
disable(int) - Method in class meltinggui.widgets.InputFieldArray
Disables a widget.
disableAll() - Method in class meltinggui.widgets.InputFieldArray
Disables all widgets.
disableEnthalpyEntropy() - Method in class meltinggui.dialogs.ResultsPanel
Disables the enthalpy and entropy output fields.
displayMeltingResults(ThermoResult) - Method in class meltinggui.dialogs.ResultsPanel
Displays the results from the MELTING program.
displayMeltingResults(ThermoResult) - Method in class meltinggui.frames.MeltingFrame
Displays the MELTING results.
displayMeltingResults(ThermoResult) - Method in class meltinggui.frames.OuterFrame
Displays MELTING results on the MELTING frame.
displayResults(Properties, ArrayList<String>, String, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each method or model to test.
displayResultsDanglingEndMeltingC(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for single dangling ends.
displayResultsDNA_RNAMelting4_3(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for DNA/RNA duplexes.
displayResultsDNA_RNAMeltingC(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for DNA/RNA duplexes.
displayResultsInosineMelting4_3WithComplementarySequence(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each method or model to test.
displayResultsLongDanglingEnd(Properties, ArrayList<String>, String, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each dangling end method or model.
displayResultsMagnesium(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each method or model to test with different magnesium concentrations.
displayResultsMeltingC(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each method or model to test.
displayResultsMeltingC4_3(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each method or model to test.
displayResultsMeltingC4_3SelfComplementary(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each method or model to test.
displayResultsMeltingCSelfComplementary(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each method or model to test.
displayResultsMismatchMeltingCWithComplementarySequence(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for single mismatches.
displayResultsNaEq(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each NaEq method or model to test with different magnesium concentrations.
displayResultsNaEq(Properties, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature with MELTING 4.2 approximative formula and with different magnesium concentrations.
displayResultsSelf(Properties, ArrayList<String>, String, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each method or model to test.
displayResultsSodium(Properties, ArrayList<String>, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each method or model to test with different sodium concentrations.
displayResultsWithComplementarySequence(Properties, ArrayList<String>, String, String, String, String) - Static method in class examples.MainTest
displays the computed and experimental melting temperature for each method or model to test.
displayVariable() - Method in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
logs the a, d and g variables.
displayVariable() - Method in class melting.ionCorrection.mixedNaMgCorrections.Owczarzy08MixedNaMgCorrection
 
DMSOCorrection - Static variable in class melting.configuration.OptionManagement
Option name for the choice of DMSO correction computation method.
DNADMSOCorrections - Class in melting.correctionMethods
This class represents the DMSO correction.
DNADMSOCorrections() - Constructor for class melting.correctionMethods.DNADMSOCorrections
 
doubleDanglingEndMethod - Static variable in class melting.configuration.OptionManagement
Option name for the choice of double dangling end computation method.
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B

b - Variable in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
 
BasePair - Class in melting.sequences
This class represents a base pair of nucleic acids.
BasePair(int) - Constructor for class melting.sequences.BasePair
To create a BasePair, we need to give the position in the sequence where starts the String TopAcid or BottomAcid.
BatchMain - Class in melting
 
BatchMain() - Constructor for class melting.BatchMain
 
bFormula - Static variable in class melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection
 
bFormula - Static variable in class melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection
 
Blake96FormamideCorrection - Class in melting.otherCorrections.formamideCorrections
This class represents the formamide correction model bla96.
Blake96FormamideCorrection() - Constructor for class melting.otherCorrections.formamideCorrections.Blake96FormamideCorrection
 
Bommarito00SingleDanglingEnd - Class in melting.patternModels.singleDanglingEnds
This class represents the single dangling end model bom00.
Bommarito00SingleDanglingEnd() - Constructor for class melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd
 
Breslauer86 - Class in melting.patternModels.cricksPair
This class represents the nearest neighbor model bre86.
Breslauer86() - Constructor for class melting.patternModels.cricksPair.Breslauer86
 
Broda05CNGRepeats - Class in melting.patternModels.cngPatterns
This class represents the CNG repeats model bro05.
Broda05CNGRepeats() - Constructor for class melting.patternModels.cngPatterns.Broda05CNGRepeats
 
buildSymetricSequences(String, String) - Static method in class melting.sequences.NucleotidSequences
creates a NucleotidSequences with two symmetric sequences String created from the seq1 String an seq2 String.
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MELTING5.2.0/javadoc/index-files/index-19.html0000644000175000017500000002267612371207646020137 0ustar marinemarine V-Index
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V

valueOf(String) - Static method in enum melting.configuration.RegisterMethods.MethodType
Returns the enum constant of this type with the specified name.
valueOf(String) - Static method in enum melting.sequences.SpecificAcidNames
Returns the enum constant of this type with the specified name.
valueOf(String) - Static method in enum meltinggui.ArgsMessage.ArgumentType
Returns the enum constant of this type with the specified name.
valueOf(String) - Static method in enum meltinggui.MeltingLayout.ComponentGroupType
Returns the enum constant of this type with the specified name.
valueOf(String) - Static method in enum meltinggui.MeltingLayout.Size
Returns the enum constant of this type with the specified name.
values() - Static method in enum melting.configuration.RegisterMethods.MethodType
Returns an array containing the constants of this enum type, in the order they are declared.
values() - Static method in enum melting.sequences.SpecificAcidNames
Returns an array containing the constants of this enum type, in the order they are declared.
values() - Static method in enum meltinggui.ArgsMessage.ArgumentType
Returns an array containing the constants of this enum type, in the order they are declared.
values() - Static method in enum meltinggui.MeltingLayout.ComponentGroupType
Returns an array containing the constants of this enum type, in the order they are declared.
values() - Static method in enum meltinggui.MeltingLayout.Size
Returns an array containing the constants of this enum type, in the order they are declared.
verboseMode - Static variable in class melting.configuration.OptionManagement
Option name to activate the verbose mode.
versionNumber - Static variable in class melting.configuration.OptionManagement
Option name for the current melting version number.
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MELTING5.2.0/javadoc/index-files/index-6.html0000644000175000017500000003564412371207646020052 0ustar marinemarine F-Index
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F

f - Variable in class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
 
factor - Static variable in class melting.configuration.OptionManagement
Option name for the oligomer concentration correction factor.
fetchMeltingResults() - Method in class meltinggui.MeltingCalculator
Computes and returns the results from MELTING.
FileException - Exception in melting.exceptions
This class represents an exception raised by a parameters file or another Melting file.
FileException() - Constructor for exception melting.exceptions.FileException
 
FileException(String, Throwable) - Constructor for exception melting.exceptions.FileException
 
FileException(Throwable) - Constructor for exception melting.exceptions.FileException
 
FileException(String) - Constructor for exception melting.exceptions.FileException
 
fileName - Variable in class melting.patternModels.PatternComputation
String fileName : name of the xml file containing the thermodynamic parameters.
FileReader - Class in melting
This class is useful to parse the xml files containing the thermodynamic parameters and load the data (stock them in a map).
FileReader() - Constructor for class melting.FileReader
 
formamideCorrection - Static variable in class melting.configuration.OptionManagement
Option name for the choice of formamide correction computation method.
FormamideLinearMethod - Class in melting.otherCorrections.formamideCorrections
This class represents the linear formamide correction model lincorr.
FormamideLinearMethod() - Constructor for class melting.otherCorrections.formamideCorrections.FormamideLinearMethod
 
format(LogRecord) - Method in class melting.MeltingFormatter
 
formulaEnthalpy - Static variable in class melting.patternModels.longBulge.Santalucia04LongBulgeLoop
String formulaEnthalpy : enthalpy formula
formulaEnthalpy - Static variable in class melting.patternModels.longBulge.Turner99_06LongBulgeLoop
String formulaEnthalpy : enthalpy formula
formulaEnthalpy - Static variable in class melting.patternModels.singleMismatch.ZnoskoMethod
String formulaEnthalpy : enthalpy formula
formulaEntropy - Static variable in class melting.patternModels.longBulge.Santalucia04LongBulgeLoop
String formulaEntropy : entropy formula
FrameScreenPosition - Class in meltinggui.frames
The location on the screen of a Frame or JInternalFrame, together with whether it is maximized, iconified or hidden.
FrameScreenPosition() - Constructor for class meltinggui.frames.FrameScreenPosition
Constructor with no arguments does nothing.
FrameScreenPosition(Frame) - Constructor for class meltinggui.frames.FrameScreenPosition
Instantiates the class and fills in the fields from a Frame object.
FrameScreenPosition(JInternalFrame) - Constructor for class meltinggui.frames.FrameScreenPosition
Instantiates the class and fills in the fields from a JInternalFrame object.
FrankKamenetskii71SodiumCorrection - Class in melting.ionCorrection.sodiumCorrections
This class represents the sodium correction model kam71.
FrankKamenetskii71SodiumCorrection() - Constructor for class melting.ionCorrection.sodiumCorrections.FrankKamenetskii71SodiumCorrection
 
Freier86 - Class in melting.patternModels.cricksPair
This class represents the nearest neighbor model fre86.
Freier86() - Constructor for class melting.patternModels.cricksPair.Freier86
 
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MELTING5.2.0/javadoc/allclasses-frame.html0000644000175000017500000007205312371207646017602 0ustar marinemarine All Classes

All Classes

MELTING5.2.0/javadoc/meltinggui/0000755000175000017500000000000012371207646015633 5ustar marinemarineMELTING5.2.0/javadoc/meltinggui/MeltingLayout.Size.html0000644000175000017500000002736012371207646022237 0ustar marinemarine MeltingLayout.Size
meltinggui

Enum MeltingLayout.Size

MELTING5.2.0/javadoc/meltinggui/ArgsMessage.ArgumentType.html0000644000175000017500000002713412371207646023354 0ustar marinemarine ArgsMessage.ArgumentType
meltinggui

Enum ArgsMessage.ArgumentType

MELTING5.2.0/javadoc/meltinggui/MeltingObservable.html0000644000175000017500000002055612371207646022135 0ustar marinemarine MeltingObservable
meltinggui

Class MeltingObservable

MELTING5.2.0/javadoc/meltinggui/MeltingLayout.html0000644000175000017500000006253212371207646021326 0ustar marinemarine MeltingLayout
meltinggui

Class MeltingLayout

MELTING5.2.0/javadoc/meltinggui/MeltingGui.html0000644000175000017500000005012212371207646020565 0ustar marinemarine MeltingGui
meltinggui

Class MeltingGui

MELTING5.2.0/javadoc/meltinggui/MeltingCalculator.html0000644000175000017500000002414112371207646022134 0ustar marinemarine MeltingCalculator
meltinggui

Class MeltingCalculator

MELTING5.2.0/javadoc/meltinggui/dialogs/0000755000175000017500000000000012371207646017255 5ustar marinemarineMELTING5.2.0/javadoc/meltinggui/dialogs/ResultsPanel.html0000644000175000017500000004662412371207646022600 0ustar marinemarine ResultsPanel
meltinggui.dialogs

Class ResultsPanel

MELTING5.2.0/javadoc/meltinggui/dialogs/SequenceDialog.html0000644000175000017500000005513412371207646023043 0ustar marinemarine SequenceDialog
meltinggui.dialogs

Class SequenceDialog

MELTING5.2.0/javadoc/meltinggui/dialogs/package-frame.html0000644000175000017500000000302412371207646022625 0ustar marinemarine meltinggui.dialogs

meltinggui.dialogs

Interfaces

Classes

MELTING5.2.0/javadoc/meltinggui/dialogs/ComboBoxDialog.html0000644000175000017500000004661012371207646023002 0ustar marinemarine ComboBoxDialog
meltinggui.dialogs

Class ComboBoxDialog

MELTING5.2.0/javadoc/meltinggui/dialogs/package-tree.html0000644000175000017500000001611212371207646022474 0ustar marinemarine meltinggui.dialogs Class Hierarchy

Hierarchy For Package meltinggui.dialogs

Package Hierarchies:

Class Hierarchy

Interface Hierarchy

MELTING5.2.0/javadoc/meltinggui/dialogs/HybridizationDialog.html0000644000175000017500000005260212371207646024107 0ustar marinemarine HybridizationDialog
meltinggui.dialogs

Class HybridizationDialog

MELTING5.2.0/javadoc/meltinggui/dialogs/package-use.html0000644000175000017500000001165612371207646022341 0ustar marinemarine Uses of Package meltinggui.dialogs (MELTING Java 5 API)

Uses of Package
meltinggui.dialogs

MELTING5.2.0/javadoc/meltinggui/dialogs/class-use/0000755000175000017500000000000012371207646021154 5ustar marinemarineMELTING5.2.0/javadoc/meltinggui/dialogs/class-use/ResultsPanel.html0000644000175000017500000000770612371207646024475 0ustar marinemarine Uses of Class meltinggui.dialogs.ResultsPanel (MELTING Java 5 API)

Uses of Class
meltinggui.dialogs.ResultsPanel

No usage of meltinggui.dialogs.ResultsPanel
MELTING5.2.0/javadoc/meltinggui/dialogs/class-use/SequenceDialog.html0000644000175000017500000000773412371207646024745 0ustar marinemarine Uses of Class meltinggui.dialogs.SequenceDialog (MELTING Java 5 API)

Uses of Class
meltinggui.dialogs.SequenceDialog

No usage of meltinggui.dialogs.SequenceDialog
MELTING5.2.0/javadoc/meltinggui/dialogs/class-use/ComboBoxDialog.html0000644000175000017500000000773412371207646024705 0ustar marinemarine Uses of Class meltinggui.dialogs.ComboBoxDialog (MELTING Java 5 API)

Uses of Class
meltinggui.dialogs.ComboBoxDialog

No usage of meltinggui.dialogs.ComboBoxDialog
MELTING5.2.0/javadoc/meltinggui/dialogs/class-use/HybridizationDialog.html0000644000175000017500000001002312371207646025775 0ustar marinemarine Uses of Class meltinggui.dialogs.HybridizationDialog (MELTING Java 5 API)

Uses of Class
meltinggui.dialogs.HybridizationDialog

No usage of meltinggui.dialogs.HybridizationDialog
MELTING5.2.0/javadoc/meltinggui/dialogs/class-use/DialogInterface.html0000644000175000017500000001613112371207646025064 0ustar marinemarine Uses of Interface meltinggui.dialogs.DialogInterface (MELTING Java 5 API)

Uses of Interface
meltinggui.dialogs.DialogInterface

MELTING5.2.0/javadoc/meltinggui/dialogs/class-use/OligomerConcentrationDialog.html0000644000175000017500000001015312371207646027466 0ustar marinemarine Uses of Class meltinggui.dialogs.OligomerConcentrationDialog (MELTING Java 5 API)

Uses of Class
meltinggui.dialogs.OligomerConcentrationDialog

No usage of meltinggui.dialogs.OligomerConcentrationDialog
MELTING5.2.0/javadoc/meltinggui/dialogs/class-use/IonConcentrationDialog.html0000644000175000017500000001006412371207646026437 0ustar marinemarine Uses of Class meltinggui.dialogs.IonConcentrationDialog (MELTING Java 5 API)

Uses of Class
meltinggui.dialogs.IonConcentrationDialog

No usage of meltinggui.dialogs.IonConcentrationDialog
MELTING5.2.0/javadoc/meltinggui/dialogs/package-summary.html0000644000175000017500000001453012371207646023234 0ustar marinemarine meltinggui.dialogs

Package meltinggui.dialogs

MELTING5.2.0/javadoc/meltinggui/dialogs/DialogInterface.html0000644000175000017500000001644512371207646023175 0ustar marinemarine DialogInterface
meltinggui.dialogs

Interface DialogInterface

MELTING5.2.0/javadoc/meltinggui/dialogs/OligomerConcentrationDialog.html0000644000175000017500000005306712371207646025602 0ustar marinemarine OligomerConcentrationDialog
meltinggui.dialogs

Class OligomerConcentrationDialog

MELTING5.2.0/javadoc/meltinggui/dialogs/IonConcentrationDialog.html0000644000175000017500000005064412371207646024550 0ustar marinemarine IonConcentrationDialog
meltinggui.dialogs

Class IonConcentrationDialog

MELTING5.2.0/javadoc/meltinggui/package-frame.html0000644000175000017500000000302512371207646021204 0ustar marinemarine meltinggui

meltinggui

Classes

Enums

MELTING5.2.0/javadoc/meltinggui/frames/0000755000175000017500000000000012371207646017110 5ustar marinemarineMELTING5.2.0/javadoc/meltinggui/frames/package-frame.html0000644000175000017500000000224412371207646022463 0ustar marinemarine meltinggui.frames

meltinggui.frames

Classes

MELTING5.2.0/javadoc/meltinggui/frames/FrameScreenPosition.html0000644000175000017500000003144412371207646023723 0ustar marinemarine FrameScreenPosition
meltinggui.frames

Class FrameScreenPosition

MELTING5.2.0/javadoc/meltinggui/frames/package-tree.html0000644000175000017500000001314712371207646022334 0ustar marinemarine meltinggui.frames Class Hierarchy

Hierarchy For Package meltinggui.frames

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/meltinggui/frames/package-use.html0000644000175000017500000001242012371207646022162 0ustar marinemarine Uses of Package meltinggui.frames (MELTING Java 5 API)

Uses of Package
meltinggui.frames

MELTING5.2.0/javadoc/meltinggui/frames/OuterFrame.html0000644000175000017500000005316712371207646022063 0ustar marinemarine OuterFrame
meltinggui.frames

Class OuterFrame

MELTING5.2.0/javadoc/meltinggui/frames/class-use/0000755000175000017500000000000012371207646021007 5ustar marinemarineMELTING5.2.0/javadoc/meltinggui/frames/class-use/FrameScreenPosition.html0000644000175000017500000001001012371207646025604 0ustar marinemarine Uses of Class meltinggui.frames.FrameScreenPosition (MELTING Java 5 API)

Uses of Class
meltinggui.frames.FrameScreenPosition

No usage of meltinggui.frames.FrameScreenPosition
MELTING5.2.0/javadoc/meltinggui/frames/class-use/OuterFrame.html0000644000175000017500000001664212371207646023757 0ustar marinemarine Uses of Class meltinggui.frames.OuterFrame (MELTING Java 5 API)

Uses of Class
meltinggui.frames.OuterFrame

MELTING5.2.0/javadoc/meltinggui/frames/class-use/GuiScreenPositions.html0000644000175000017500000000777512371207646025511 0ustar marinemarine Uses of Class meltinggui.frames.GuiScreenPositions (MELTING Java 5 API)

Uses of Class
meltinggui.frames.GuiScreenPositions

No usage of meltinggui.frames.GuiScreenPositions
MELTING5.2.0/javadoc/meltinggui/frames/class-use/ErrorFrame.html0000644000175000017500000001664212371207646023752 0ustar marinemarine Uses of Class meltinggui.frames.ErrorFrame (MELTING Java 5 API)

Uses of Class
meltinggui.frames.ErrorFrame

MELTING5.2.0/javadoc/meltinggui/frames/class-use/MeltingFrame.html0000644000175000017500000001670612371207646024261 0ustar marinemarine Uses of Class meltinggui.frames.MeltingFrame (MELTING Java 5 API)

Uses of Class
meltinggui.frames.MeltingFrame

MELTING5.2.0/javadoc/meltinggui/frames/package-summary.html0000644000175000017500000001265212371207646023072 0ustar marinemarine meltinggui.frames

Package meltinggui.frames

MELTING5.2.0/javadoc/meltinggui/frames/GuiScreenPositions.html0000644000175000017500000002564312371207646023604 0ustar marinemarine GuiScreenPositions
meltinggui.frames

Class GuiScreenPositions

MELTING5.2.0/javadoc/meltinggui/frames/ErrorFrame.html0000644000175000017500000004775512371207646022064 0ustar marinemarine ErrorFrame
meltinggui.frames

Class ErrorFrame

MELTING5.2.0/javadoc/meltinggui/frames/MeltingFrame.html0000644000175000017500000005234712371207646022363 0ustar marinemarine MeltingFrame
meltinggui.frames

Class MeltingFrame

MELTING5.2.0/javadoc/meltinggui/package-tree.html0000644000175000017500000001372112371207646021055 0ustar marinemarine meltinggui Class Hierarchy

Hierarchy For Package meltinggui

Package Hierarchies:

Class Hierarchy

Enum Hierarchy

MELTING5.2.0/javadoc/meltinggui/package-use.html0000644000175000017500000001244512371207646020714 0ustar marinemarine Uses of Package meltinggui (MELTING Java 5 API)

Uses of Package
meltinggui

MELTING5.2.0/javadoc/meltinggui/class-use/0000755000175000017500000000000012371207646017532 5ustar marinemarineMELTING5.2.0/javadoc/meltinggui/class-use/MeltingLayout.Size.html0000644000175000017500000001444412371207646024135 0ustar marinemarine Uses of Class meltinggui.MeltingLayout.Size (MELTING Java 5 API)

Uses of Class
meltinggui.MeltingLayout.Size

MELTING5.2.0/javadoc/meltinggui/class-use/ArgsMessage.ArgumentType.html0000644000175000017500000001762712371207646025261 0ustar marinemarine Uses of Class meltinggui.ArgsMessage.ArgumentType (MELTING Java 5 API)

Uses of Class
meltinggui.ArgsMessage.ArgumentType

MELTING5.2.0/javadoc/meltinggui/class-use/MeltingObservable.html0000644000175000017500000000757012371207646024035 0ustar marinemarine Uses of Class meltinggui.MeltingObservable (MELTING Java 5 API)

Uses of Class
meltinggui.MeltingObservable

No usage of meltinggui.MeltingObservable
MELTING5.2.0/javadoc/meltinggui/class-use/MeltingLayout.html0000644000175000017500000000751412371207646023224 0ustar marinemarine Uses of Class meltinggui.MeltingLayout (MELTING Java 5 API)

Uses of Class
meltinggui.MeltingLayout

No usage of meltinggui.MeltingLayout
MELTING5.2.0/javadoc/meltinggui/class-use/MeltingGui.html0000644000175000017500000000745312371207646022475 0ustar marinemarine Uses of Class meltinggui.MeltingGui (MELTING Java 5 API)

Uses of Class
meltinggui.MeltingGui

No usage of meltinggui.MeltingGui
MELTING5.2.0/javadoc/meltinggui/class-use/MeltingCalculator.html0000644000175000017500000000757012371207646024042 0ustar marinemarine Uses of Class meltinggui.MeltingCalculator (MELTING Java 5 API)

Uses of Class
meltinggui.MeltingCalculator

No usage of meltinggui.MeltingCalculator
MELTING5.2.0/javadoc/meltinggui/class-use/MeltingLayout.ComponentGroupType.html0000644000175000017500000001776512371207646027055 0ustar marinemarine Uses of Class meltinggui.MeltingLayout.ComponentGroupType (MELTING Java 5 API)

Uses of Class
meltinggui.MeltingLayout.ComponentGroupType

MELTING5.2.0/javadoc/meltinggui/class-use/MeltingLayoutTest.html0000644000175000017500000000757012371207646024066 0ustar marinemarine Uses of Class meltinggui.MeltingLayoutTest (MELTING Java 5 API)

Uses of Class
meltinggui.MeltingLayoutTest

No usage of meltinggui.MeltingLayoutTest
MELTING5.2.0/javadoc/meltinggui/class-use/ArgsMessage.html0000644000175000017500000000746612371207646022636 0ustar marinemarine Uses of Class meltinggui.ArgsMessage (MELTING Java 5 API)

Uses of Class
meltinggui.ArgsMessage

No usage of meltinggui.ArgsMessage
MELTING5.2.0/javadoc/meltinggui/MeltingLayout.ComponentGroupType.html0000644000175000017500000002741012371207646025142 0ustar marinemarine MeltingLayout.ComponentGroupType
meltinggui

Enum MeltingLayout.ComponentGroupType

MELTING5.2.0/javadoc/meltinggui/package-summary.html0000644000175000017500000001523612371207646021616 0ustar marinemarine meltinggui

Package meltinggui

MELTING5.2.0/javadoc/meltinggui/MeltingLayoutTest.html0000644000175000017500000025657512371207646022202 0ustar marinemarine MeltingLayoutTest (MELTING Java 5 API)
meltinggui

Class MeltingLayoutTest

MELTING5.2.0/javadoc/meltinggui/ArgsMessage.html0000644000175000017500000002450512371207646020730 0ustar marinemarine ArgsMessage
meltinggui

Class ArgsMessage

MELTING5.2.0/javadoc/meltinggui/widgets/0000755000175000017500000000000012371207646017301 5ustar marinemarineMELTING5.2.0/javadoc/meltinggui/widgets/package-frame.html0000644000175000017500000000333012371207646022651 0ustar marinemarine meltinggui.widgets

meltinggui.widgets

Interfaces

Classes

MELTING5.2.0/javadoc/meltinggui/widgets/MeltingComboBox.html0000644000175000017500000005546312371207646023234 0ustar marinemarine MeltingComboBox
meltinggui.widgets

Class MeltingComboBox

MELTING5.2.0/javadoc/meltinggui/widgets/package-tree.html0000644000175000017500000001622012371207646022520 0ustar marinemarine meltinggui.widgets Class Hierarchy

Hierarchy For Package meltinggui.widgets

Package Hierarchies:

Class Hierarchy

Interface Hierarchy

MELTING5.2.0/javadoc/meltinggui/widgets/package-use.html0000644000175000017500000001704712371207646022365 0ustar marinemarine Uses of Package meltinggui.widgets (MELTING Java 5 API)

Uses of Package
meltinggui.widgets

MELTING5.2.0/javadoc/meltinggui/widgets/ComboBoxOption.html0000644000175000017500000002642312371207646023077 0ustar marinemarine ComboBoxOption
meltinggui.widgets

Class ComboBoxOption

MELTING5.2.0/javadoc/meltinggui/widgets/class-use/0000755000175000017500000000000012371207646021200 5ustar marinemarineMELTING5.2.0/javadoc/meltinggui/widgets/class-use/MeltingComboBox.html0000644000175000017500000001342312371207646025121 0ustar marinemarine Uses of Class meltinggui.widgets.MeltingComboBox (MELTING Java 5 API)

Uses of Class
meltinggui.widgets.MeltingComboBox

MELTING5.2.0/javadoc/meltinggui/widgets/class-use/ComboBoxOption.html0000644000175000017500000002073212371207646024773 0ustar marinemarine Uses of Class meltinggui.widgets.ComboBoxOption (MELTING Java 5 API)

Uses of Class
meltinggui.widgets.ComboBoxOption

MELTING5.2.0/javadoc/meltinggui/widgets/class-use/HybridizationWidget.html0000644000175000017500000001002312371207646026045 0ustar marinemarine Uses of Class meltinggui.widgets.HybridizationWidget (MELTING Java 5 API)

Uses of Class
meltinggui.widgets.HybridizationWidget

No usage of meltinggui.widgets.HybridizationWidget
MELTING5.2.0/javadoc/meltinggui/widgets/class-use/InputWidgetInterface.html0000644000175000017500000002631012371207646026154 0ustar marinemarine Uses of Interface meltinggui.widgets.InputWidgetInterface (MELTING Java 5 API)

Uses of Interface
meltinggui.widgets.InputWidgetInterface

MELTING5.2.0/javadoc/meltinggui/widgets/class-use/OutputField.html0000644000175000017500000000767312371207646024347 0ustar marinemarine Uses of Class meltinggui.widgets.OutputField (MELTING Java 5 API)

Uses of Class
meltinggui.widgets.OutputField

No usage of meltinggui.widgets.OutputField
MELTING5.2.0/javadoc/meltinggui/widgets/class-use/MeltingTextField.html0000644000175000017500000000776212371207646025312 0ustar marinemarine Uses of Class meltinggui.widgets.MeltingTextField (MELTING Java 5 API)

Uses of Class
meltinggui.widgets.MeltingTextField

No usage of meltinggui.widgets.MeltingTextField
MELTING5.2.0/javadoc/meltinggui/widgets/class-use/MeltingTextArea.html0000644000175000017500000000774712371207646025142 0ustar marinemarine Uses of Class meltinggui.widgets.MeltingTextArea (MELTING Java 5 API)

Uses of Class
meltinggui.widgets.MeltingTextArea

No usage of meltinggui.widgets.MeltingTextArea
MELTING5.2.0/javadoc/meltinggui/widgets/class-use/InputField.html0000644000175000017500000001632312371207646024136 0ustar marinemarine Uses of Class meltinggui.widgets.InputField (MELTING Java 5 API)

Uses of Class
meltinggui.widgets.InputField

MELTING5.2.0/javadoc/meltinggui/widgets/class-use/InputFieldArray.html0000644000175000017500000002040512371207646025131 0ustar marinemarine Uses of Class meltinggui.widgets.InputFieldArray (MELTING Java 5 API)

Uses of Class
meltinggui.widgets.InputFieldArray

MELTING5.2.0/javadoc/meltinggui/widgets/HybridizationWidget.html0000644000175000017500000004716012371207646024162 0ustar marinemarine HybridizationWidget
meltinggui.widgets

Class HybridizationWidget

MELTING5.2.0/javadoc/meltinggui/widgets/package-summary.html0000644000175000017500000001621712371207646023264 0ustar marinemarine meltinggui.widgets

Package meltinggui.widgets

MELTING5.2.0/javadoc/meltinggui/widgets/InputWidgetInterface.html0000644000175000017500000002120312371207646024251 0ustar marinemarine InputWidgetInterface
meltinggui.widgets

Interface InputWidgetInterface

MELTING5.2.0/javadoc/meltinggui/widgets/OutputField.html0000644000175000017500000005042012371207646022434 0ustar marinemarine OutputField
meltinggui.widgets

Class OutputField

MELTING5.2.0/javadoc/meltinggui/widgets/MeltingTextField.html0000644000175000017500000006051312371207646023404 0ustar marinemarine MeltingTextField
meltinggui.widgets

Class MeltingTextField

MELTING5.2.0/javadoc/meltinggui/widgets/MeltingTextArea.html0000644000175000017500000006274212371207646023237 0ustar marinemarine MeltingTextArea
meltinggui.widgets

Class MeltingTextArea

MELTING5.2.0/javadoc/meltinggui/widgets/InputField.html0000644000175000017500000005771212371207646022246 0ustar marinemarine InputField
meltinggui.widgets

Class InputField<W extends java.awt.Component & InputWidgetInterface>

MELTING5.2.0/javadoc/meltinggui/widgets/InputFieldArray.html0000644000175000017500000006004712371207646023240 0ustar marinemarine InputFieldArray
meltinggui.widgets

Class InputFieldArray<W extends java.awt.Component & InputWidgetInterface>

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melting.nearestNeighborModel

MELTING5.2.0/javadoc/melting/nearestNeighborModel/NearestNeighborMode.html0000644000175000017500000003733512371207646026013 0ustar marinemarine NearestNeighborMode
melting.nearestNeighborModel

Class NearestNeighborMode

  • java.lang.Object
    • melting.nearestNeighborModel.NearestNeighborMode
  • All Implemented Interfaces:
    MeltingComputationMethod


    public class NearestNeighborMode
    extends java.lang.Object
    implements MeltingComputationMethod
    This class represents the nearest neighbor model. It implements the MelitngComputationMethod Interface
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static double computesHairpinTemperature(Environment environment)
      computes the melting temperature of a hairpin loop (when there is more than 4 CNG repeats in a sequence)
      static double computesMeltingTemperature(Environment environment)
      computes the melting temperature for for the Environment 'environment'.
      ThermoResult computesThermodynamics()
      This method is called to compute the melting temperature.
      RegisterMethods getRegister()
      This method is called to get the RegisterMethod of the implemented class.
      boolean isApplicable()
      This method is called to check that the options entered by the users are applicable with the used model (class).
      void setUpVariables(java.util.HashMap<java.lang.String,java.lang.String> options)
      Creates the Environment object and set up the variables of the chosen model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • NearestNeighborMode

        public NearestNeighborMode()
    • Method Detail

      • isApplicable

        public boolean isApplicable()
        Description copied from interface: MeltingComputationMethod
        This method is called to check that the options entered by the users are applicable with the used model (class).
        Specified by:
        isApplicable in interface MeltingComputationMethod
        Returns:
        false if at least one chosen option makes the model completely false. If one chosen option may lead to less reliable results, a warning message will appear. (ex : wrong hybridization type)
      • setUpVariables

        public void setUpVariables(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: MeltingComputationMethod
        Creates the Environment object and set up the variables of the chosen model.
        Specified by:
        setUpVariables in interface MeltingComputationMethod
        Parameters:
        options - containing all the options (default options and options entered by the user)
      • computesHairpinTemperature

        public static double computesHairpinTemperature(Environment environment)
        computes the melting temperature of a hairpin loop (when there is more than 4 CNG repeats in a sequence)
        Parameters:
        environment -
        Returns:
        double melting temperature of a hairpin loop for the Environment 'environment'.
      • computesMeltingTemperature

        public static double computesMeltingTemperature(Environment environment)
        computes the melting temperature for for the Environment 'environment'.
        Parameters:
        environment -
        Returns:
        double melting temperature for for the Environment 'environment'.
MELTING5.2.0/javadoc/melting/nearestNeighborModel/package-tree.html0000644000175000017500000001063212371207646024446 0ustar marinemarine melting.nearestNeighborModel Class Hierarchy

Hierarchy For Package melting.nearestNeighborModel

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/nearestNeighborModel/package-use.html0000644000175000017500000000730712371207646024310 0ustar marinemarine Uses of Package melting.nearestNeighborModel (MELTING Java 5 API)

Uses of Package
melting.nearestNeighborModel

No usage of melting.nearestNeighborModel
MELTING5.2.0/javadoc/melting/nearestNeighborModel/class-use/0000755000175000017500000000000012371207646023125 5ustar marinemarineMELTING5.2.0/javadoc/melting/nearestNeighborModel/class-use/NearestNeighborMode.html0000644000175000017500000001020112371207646027671 0ustar marinemarine Uses of Class melting.nearestNeighborModel.NearestNeighborMode (MELTING Java 5 API)

Uses of Class
melting.nearestNeighborModel.NearestNeighborMode

No usage of melting.nearestNeighborModel.NearestNeighborMode
MELTING5.2.0/javadoc/melting/nearestNeighborModel/package-summary.html0000644000175000017500000001074412371207646025210 0ustar marinemarine melting.nearestNeighborModel

Package melting.nearestNeighborModel

  • Class Summary 
    Class Description
    NearestNeighborMode
    This class represents the nearest neighbor model.
MELTING5.2.0/javadoc/melting/correctionMethods/0000755000175000017500000000000012371207646020621 5ustar marinemarineMELTING5.2.0/javadoc/melting/correctionMethods/package-frame.html0000644000175000017500000000161112371207646024171 0ustar marinemarine melting.correctionMethods

melting.correctionMethods

MELTING5.2.0/javadoc/melting/correctionMethods/package-tree.html0000644000175000017500000001126512371207646024044 0ustar marinemarine melting.correctionMethods Class Hierarchy

Hierarchy For Package melting.correctionMethods

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/correctionMethods/package-use.html0000644000175000017500000002052312371207646023676 0ustar marinemarine Uses of Package melting.correctionMethods (MELTING Java 5 API)

Uses of Package
melting.correctionMethods

MELTING5.2.0/javadoc/melting/correctionMethods/class-use/0000755000175000017500000000000012371207646022520 5ustar marinemarineMELTING5.2.0/javadoc/melting/correctionMethods/class-use/DNADMSOCorrections.html0000644000175000017500000001640112371207646026710 0ustar marinemarine Uses of Class melting.correctionMethods.DNADMSOCorrections (MELTING Java 5 API)

Uses of Class
melting.correctionMethods.DNADMSOCorrections

MELTING5.2.0/javadoc/melting/correctionMethods/class-use/EntropyCorrection.html0000644000175000017500000002535212371207646027105 0ustar marinemarine Uses of Class melting.correctionMethods.EntropyCorrection (MELTING Java 5 API)

Uses of Class
melting.correctionMethods.EntropyCorrection

MELTING5.2.0/javadoc/melting/correctionMethods/package-summary.html0000644000175000017500000001133212371207646024575 0ustar marinemarine melting.correctionMethods

Package melting.correctionMethods

  • Class Summary 
    Class Description
    DNADMSOCorrections
    This class represents the DMSO correction.
    EntropyCorrection
    This class represents a specific type of ion correction which corrects the entropy value.
MELTING5.2.0/javadoc/melting/correctionMethods/DNADMSOCorrections.html0000644000175000017500000002674112371207646025021 0ustar marinemarine DNADMSOCorrections
melting.correctionMethods

Class DNADMSOCorrections

  • java.lang.Object
    • melting.correctionMethods.DNADMSOCorrections
    • Constructor Detail

      • DNADMSOCorrections

        public DNADMSOCorrections()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
MELTING5.2.0/javadoc/melting/correctionMethods/EntropyCorrection.html0000644000175000017500000003245712371207646025212 0ustar marinemarine EntropyCorrection
melting.correctionMethods

Class EntropyCorrection

  • java.lang.Object
    • melting.correctionMethods.EntropyCorrection
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      protected double correctEntropy(Environment environment)
      corrects the computed entropy (delta S (Na = 1M)).
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • EntropyCorrection

        public EntropyCorrection()
    • Method Detail

      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctEntropy

        protected double correctEntropy(Environment environment)
        corrects the computed entropy (delta S (Na = 1M)).
        Parameters:
        environment -
        Returns:
        double : corrected entropy;
MELTING5.2.0/javadoc/melting/MeltingFormatter.html0000644000175000017500000002051512371207646021302 0ustar marinemarine MeltingFormatter
melting

Class MeltingFormatter

  • java.lang.Object
    • java.util.logging.Formatter
      • melting.MeltingFormatter


  • public class MeltingFormatter
    extends java.util.logging.Formatter
    This class extends Formatter. It formats the MeltingLogger message. (information, warning and severe messages)
    • Constructor Summary

      Constructors 
      Constructor and Description
      MeltingFormatter() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      java.lang.String format(java.util.logging.LogRecord record) 
      • Methods inherited from class java.util.logging.Formatter

        formatMessage, getHead, getTail
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MeltingFormatter

        public MeltingFormatter()
    • Method Detail

      • format

        public java.lang.String format(java.util.logging.LogRecord record)
        Specified by:
        format in class java.util.logging.Formatter
MELTING5.2.0/javadoc/melting/patternModels/0000755000175000017500000000000012371207646017747 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/cricksPair/0000755000175000017500000000000012371207646022041 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/cricksPair/Tanaka04.html0000644000175000017500000005420312371207646024276 0ustar marinemarine Tanaka04
melting.patternModels.cricksPair

Class Tanaka04

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
    • Constructor Detail

      • Tanaka04

        public Tanaka04()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/Freier86.html0000644000175000017500000005362012371207646024327 0ustar marinemarine Freier86
melting.patternModels.cricksPair

Class Freier86

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
    • Constructor Detail

      • Freier86

        public Freier86()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/AllawiSantalucia97.html0000644000175000017500000005407412371207646026337 0ustar marinemarine AllawiSantalucia97
melting.patternModels.cricksPair

Class AllawiSantalucia97

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
    • Constructor Detail

      • AllawiSantalucia97

        public AllawiSantalucia97()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/Sugimoto96.html0000644000175000017500000005362412371207646024726 0ustar marinemarine Sugimoto96
melting.patternModels.cricksPair

Class Sugimoto96

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
    • Constructor Detail

      • Sugimoto96

        public Sugimoto96()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/GlobalInitiation.html0000644000175000017500000003321612371207646026164 0ustar marinemarine GlobalInitiation
melting.patternModels.cricksPair

Class GlobalInitiation

  • All Implemented Interfaces:
    PatternComputationMethod
    Direct Known Subclasses:
    Breslauer86, Santalucia96


    public abstract class GlobalInitiation
    extends CricksNNMethod
    This class represents one model to compute the initiation enthalpy and entropy. The duplex initiation is computed by the addition of either an initiation penalty for duplexes containing at least one GC base pair or an initiation penalty for duplexes only composed of AT or AU base pairs. It extends CricksNNMethod.
    • Constructor Detail

      • GlobalInitiation

        public GlobalInitiation()
    • Method Detail

      • computesHybridizationInitiation

        public ThermoResult computesHybridizationInitiation(Environment environment)
        Description copied from class: CricksNNMethod
        computes the enthalpy and entropy for the duplex initiation with the Environment 'environment'.
        Overrides:
        computesHybridizationInitiation in class CricksNNMethod
        Returns:
        ThermoResult containing the enthalpy and entropy which contain the duplex initiation penalty.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/package-frame.html0000644000175000017500000000435012371207646025414 0ustar marinemarine melting.patternModels.cricksPair

melting.patternModels.cricksPair

MELTING5.2.0/javadoc/melting/patternModels/cricksPair/Turner06.html0000644000175000017500000005630012371207646024360 0ustar marinemarine Turner06
melting.patternModels.cricksPair

Class Turner06

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
    • Constructor Detail

      • Turner06

        public Turner06()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • computesHybridizationInitiation

        public ThermoResult computesHybridizationInitiation(Environment environment)
        Description copied from class: CricksNNMethod
        computes the enthalpy and entropy for the duplex initiation with the Environment 'environment'.
        Overrides:
        computesHybridizationInitiation in class CricksNNMethod
        Returns:
        ThermoResult containing the enthalpy and entropy which contain the duplex initiation penalty.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/Santalucia04.html0000644000175000017500000005651212371207646025170 0ustar marinemarine Santalucia04
melting.patternModels.cricksPair

Class Santalucia04

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
    • Constructor Detail

      • Santalucia04

        public Santalucia04()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • computesHybridizationInitiation

        public ThermoResult computesHybridizationInitiation(Environment environment)
        Description copied from class: CricksNNMethod
        computes the enthalpy and entropy for the duplex initiation with the Environment 'environment'.
        Overrides:
        computesHybridizationInitiation in class CricksNNMethod
        Returns:
        ThermoResult containing the enthalpy and entropy which contain the duplex initiation penalty.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/package-tree.html0000644000175000017500000002160612371207646025264 0ustar marinemarine melting.patternModels.cricksPair Class Hierarchy

Hierarchy For Package melting.patternModels.cricksPair

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/cricksPair/package-use.html0000644000175000017500000001361212371207646025117 0ustar marinemarine Uses of Package melting.patternModels.cricksPair (MELTING Java 5 API)

Uses of Package
melting.patternModels.cricksPair

MELTING5.2.0/javadoc/melting/patternModels/cricksPair/Breslauer86.html0000644000175000017500000005430312371207646025036 0ustar marinemarine Breslauer86
melting.patternModels.cricksPair

Class Breslauer86

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
    • Constructor Detail

      • Breslauer86

        public Breslauer86()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/DecomposedInitiation.html0000644000175000017500000003327412371207646027052 0ustar marinemarine DecomposedInitiation
melting.patternModels.cricksPair

Class DecomposedInitiation

  • All Implemented Interfaces:
    PatternComputationMethod
    Direct Known Subclasses:
    AllawiSantalucia97, Tanaka04


    public abstract class DecomposedInitiation
    extends CricksNNMethod
    This class represents one model to compute the initiation enthalpy and entropy. The duplex initiation is computed by the addition of an initiation penalty for the first base pair of the duplex and an initiation penalty for the last base pair of the duplex. It extends CricksNNMethod.
    • Constructor Detail

      • DecomposedInitiation

        public DecomposedInitiation()
    • Method Detail

      • computesHybridizationInitiation

        public ThermoResult computesHybridizationInitiation(Environment environment)
        Description copied from class: CricksNNMethod
        computes the enthalpy and entropy for the duplex initiation with the Environment 'environment'.
        Overrides:
        computesHybridizationInitiation in class CricksNNMethod
        Returns:
        ThermoResult containing the enthalpy and entropy which contain the duplex initiation penalty.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/0000755000175000017500000000000012371207646023740 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/Tanaka04.html0000644000175000017500000001014112371207646026166 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.Tanaka04 (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.Tanaka04

No usage of melting.patternModels.cricksPair.Tanaka04
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/Freier86.html0000644000175000017500000001014112371207646026215 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.Freier86 (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.Freier86

No usage of melting.patternModels.cricksPair.Freier86
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/AllawiSantalucia97.html0000644000175000017500000001031712371207646030226 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.AllawiSantalucia97 (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.AllawiSantalucia97

No usage of melting.patternModels.cricksPair.AllawiSantalucia97
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/Sugimoto96.html0000644000175000017500000001016712371207646026620 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.Sugimoto96 (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.Sugimoto96

No usage of melting.patternModels.cricksPair.Sugimoto96
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/GlobalInitiation.html0000644000175000017500000001500712371207646030061 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.GlobalInitiation (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.GlobalInitiation

MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/Turner06.html0000644000175000017500000001014112371207646026250 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.Turner06 (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.Turner06

No usage of melting.patternModels.cricksPair.Turner06
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/Santalucia04.html0000644000175000017500000001021512371207646027055 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.Santalucia04 (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.Santalucia04

No usage of melting.patternModels.cricksPair.Santalucia04
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/Breslauer86.html0000644000175000017500000001020212371207646026723 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.Breslauer86 (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.Breslauer86

No usage of melting.patternModels.cricksPair.Breslauer86
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/DecomposedInitiation.html0000644000175000017500000001511512371207646030743 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.DecomposedInitiation (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.DecomposedInitiation

MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/CricksNNMethod.html0000644000175000017500000002376512371207646027456 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.CricksNNMethod (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.CricksNNMethod

MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/Xia98.html0000644000175000017500000001010012371207646025520 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.Xia98 (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.Xia98

No usage of melting.patternModels.cricksPair.Xia98
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/Sugimoto95.html0000644000175000017500000001016712371207646026617 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.Sugimoto95 (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.Sugimoto95

No usage of melting.patternModels.cricksPair.Sugimoto95
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/class-use/Santalucia96.html0000644000175000017500000001021512371207646027070 0ustar marinemarine Uses of Class melting.patternModels.cricksPair.Santalucia96 (MELTING Java 5 API)

Uses of Class
melting.patternModels.cricksPair.Santalucia96

No usage of melting.patternModels.cricksPair.Santalucia96
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/CricksNNMethod.html0000644000175000017500000004365412371207646025556 0ustar marinemarine CricksNNMethod
melting.patternModels.cricksPair

Class CricksNNMethod

    • Constructor Detail

      • CricksNNMethod

        public CricksNNMethod()
    • Method Detail

      • computesHybridizationInitiation

        public ThermoResult computesHybridizationInitiation(Environment environment)
        computes the enthalpy and entropy for the duplex initiation with the Environment 'environment'.
        Parameters:
        environment -
        Returns:
        ThermoResult containing the enthalpy and entropy which contain the duplex initiation penalty.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/package-summary.html0000644000175000017500000002030112371207646026011 0ustar marinemarine melting.patternModels.cricksPair

Package melting.patternModels.cricksPair

  • Class Summary 
    Class Description
    AllawiSantalucia97
    This class represents the nearest neighbor model all97.
    Breslauer86
    This class represents the nearest neighbor model bre86.
    CricksNNMethod
    This class represents the NN nearest neighbor model (adds the thermodynamic energy (enthalpy and entropy) for each Crick's pair composing the duplex).
    DecomposedInitiation
    This class represents one model to compute the initiation enthalpy and entropy.
    Freier86
    This class represents the nearest neighbor model fre86.
    GlobalInitiation
    This class represents one model to compute the initiation enthalpy and entropy.
    Santalucia04
    This class represents the nearest neighbor model san04.
    Santalucia96
    This class represents the nearest neighbor model san96.
    Sugimoto95
    This class represents the nearest neighbor model sug95.
    Sugimoto96
    This class represents the nearest neighbor model sug96.
    Tanaka04
    This class represents the nearest neighbor model tan04.
    Turner06
    This class represents the nearest neighbor model tur06.
    Xia98
    This class represents the nearest neighbor model xia98.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/Xia98.html0000644000175000017500000005551612371207646023645 0ustar marinemarine Xia98
melting.patternModels.cricksPair

Class Xia98

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
    • Constructor Detail

      • Xia98

        public Xia98()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • computesHybridizationInitiation

        public ThermoResult computesHybridizationInitiation(Environment environment)
        Description copied from class: CricksNNMethod
        computes the enthalpy and entropy for the duplex initiation with the Environment 'environment'.
        Overrides:
        computesHybridizationInitiation in class CricksNNMethod
        Returns:
        ThermoResult containing the enthalpy and entropy which contain the duplex initiation penalty.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/Sugimoto95.html0000644000175000017500000005363512371207646024727 0ustar marinemarine Sugimoto95
melting.patternModels.cricksPair

Class Sugimoto95

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
    • Constructor Detail

      • Sugimoto95

        public Sugimoto95()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/cricksPair/Santalucia96.html0000644000175000017500000005703312371207646025202 0ustar marinemarine Santalucia96
melting.patternModels.cricksPair

Class Santalucia96

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair
    • Constructor Detail

      • Santalucia96

        public Santalucia96()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • computesHybridizationInitiation

        public ThermoResult computesHybridizationInitiation(Environment environment)
        Description copied from class: CricksNNMethod
        computes the enthalpy and entropy for the duplex initiation with the Environment 'environment'.
        Overrides:
        computesHybridizationInitiation in class GlobalInitiation
        Returns:
        ThermoResult containing the enthalpy and entropy which contain the duplex initiation penalty.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/wobble/0000755000175000017500000000000012371207646021221 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/wobble/Santalucia05Inosine.html0000644000175000017500000005367212371207646025702 0ustar marinemarine Santalucia05Inosine
melting.patternModels.wobble

Class Santalucia05Inosine

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for inosine
    • Constructor Detail

      • Santalucia05Inosine

        public Santalucia05Inosine()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/wobble/package-frame.html0000644000175000017500000000242012371207646024570 0ustar marinemarine melting.patternModels.wobble

melting.patternModels.wobble

MELTING5.2.0/javadoc/melting/patternModels/wobble/package-tree.html0000644000175000017500000001417612371207646024450 0ustar marinemarine melting.patternModels.wobble Class Hierarchy

Hierarchy For Package melting.patternModels.wobble

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/wobble/package-use.html0000644000175000017500000001220212371207646024271 0ustar marinemarine Uses of Package melting.patternModels.wobble (MELTING Java 5 API)

Uses of Package
melting.patternModels.wobble

MELTING5.2.0/javadoc/melting/patternModels/wobble/Turner99Wobble.html0000644000175000017500000005476212371207646024721 0ustar marinemarine Turner99Wobble
melting.patternModels.wobble

Class Turner99Wobble

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for GU base pairs
    • Constructor Detail

      • Turner99Wobble

        public Turner99Wobble()
MELTING5.2.0/javadoc/melting/patternModels/wobble/class-use/0000755000175000017500000000000012371207646023120 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/wobble/class-use/Santalucia05Inosine.html0000644000175000017500000001025612371207646027570 0ustar marinemarine Uses of Class melting.patternModels.wobble.Santalucia05Inosine (MELTING Java 5 API)

Uses of Class
melting.patternModels.wobble.Santalucia05Inosine

No usage of melting.patternModels.wobble.Santalucia05Inosine
MELTING5.2.0/javadoc/melting/patternModels/wobble/class-use/Turner99Wobble.html0000644000175000017500000001016712371207646026607 0ustar marinemarine Uses of Class melting.patternModels.wobble.Turner99Wobble (MELTING Java 5 API)

Uses of Class
melting.patternModels.wobble.Turner99Wobble

No usage of melting.patternModels.wobble.Turner99Wobble
MELTING5.2.0/javadoc/melting/patternModels/wobble/class-use/Znosko07Inosine.html0000644000175000017500000001020212371207646026760 0ustar marinemarine Uses of Class melting.patternModels.wobble.Znosko07Inosine (MELTING Java 5 API)

Uses of Class
melting.patternModels.wobble.Znosko07Inosine

No usage of melting.patternModels.wobble.Znosko07Inosine
MELTING5.2.0/javadoc/melting/patternModels/wobble/class-use/Serra12Wobble.html0000644000175000017500000001015412371207646026361 0ustar marinemarine Uses of Class melting.patternModels.wobble.Serra12Wobble (MELTING Java 5 API)

Uses of Class
melting.patternModels.wobble.Serra12Wobble

No usage of melting.patternModels.wobble.Serra12Wobble
MELTING5.2.0/javadoc/melting/patternModels/wobble/class-use/InosineNNMethod.html0000644000175000017500000001461712371207646027020 0ustar marinemarine Uses of Class melting.patternModels.wobble.InosineNNMethod (MELTING Java 5 API)

Uses of Class
melting.patternModels.wobble.InosineNNMethod

MELTING5.2.0/javadoc/melting/patternModels/wobble/Znosko07Inosine.html0000644000175000017500000005307112371207646025074 0ustar marinemarine Znosko07Inosine
melting.patternModels.wobble

Class Znosko07Inosine

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for inosine
    • Constructor Detail

      • Znosko07Inosine

        public Znosko07Inosine()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/wobble/Serra12Wobble.html0000644000175000017500000005506312371207646024472 0ustar marinemarine Serra12Wobble
melting.patternModels.wobble

Class Serra12Wobble

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for GU base pairs
    • Constructor Detail

      • Serra12Wobble

        public Serra12Wobble()
MELTING5.2.0/javadoc/melting/patternModels/wobble/package-summary.html0000644000175000017500000001320312371207646025174 0ustar marinemarine melting.patternModels.wobble

Package melting.patternModels.wobble

MELTING5.2.0/javadoc/melting/patternModels/wobble/InosineNNMethod.html0000644000175000017500000004137312371207646025120 0ustar marinemarine InosineNNMethod
melting.patternModels.wobble

Class InosineNNMethod

    • Constructor Detail

      • InosineNNMethod

        public InosineNNMethod()
    • Method Detail

      • correctPositions

        protected int[] correctPositions(int pos1,
                             int pos2,
                             int duplexLength)
        corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
        Parameters:
        pos1 - : starting position of the internal loop
        pos2 - : ending position of the internal loop
        duplexLength - : total length of the duplex
        Returns:
        int [] positions : new positions of the subsequence to have the pattern surrounded by the adjacent base pairs in the duplex.
MELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/0000755000175000017500000000000012371207646023235 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/AllawiSantaluciaPeyret97_98_99tanmm.html0000644000175000017500000005663512371207646032627 0ustar marinemarine AllawiSantaluciaPeyret97_98_99tanmm
melting.patternModels.tandemMismatches

Class AllawiSantaluciaPeyret97_98_99tanmm

  • All Implemented Interfaces:
    NamedMethod, PatternComputationMethod


    public class AllawiSantaluciaPeyret97_98_99tanmm
    extends PatternComputation
    implements NamedMethod
    This class represents the tandem mismatches model allsanpey. It extends PatternComputation. Allawi and SantaLucia (1997). Biochemistry 36: 10581-10594. Allawi and SantaLucia (1998). Biochemistry 37: 2170-2179. Allawi and SantaLucia (1998). Nuc Acids Res 26: 2694-2701. Allawi and SantaLucia (1998). Biochemistry 37: 9435-9444. Peyret et al. (1999). Biochemistry 38: 3468-3477
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      static java.lang.String defaultFileName
      String defaultFileName : default name for the xml file containing the thermodynamic parameters for tandem mismatches
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) 
      java.lang.String getName()
      Gets the full name of the method.
      void initialiseFileName(java.lang.String methodName)
      If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
      boolean isApplicable(Environment environment, int pos1, int pos2) 
      boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)
      Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
      void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
      To load the necessary thermodynamic parameters of the implemented class.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for tandem mismatches
    • Constructor Detail

      • AllawiSantaluciaPeyret97_98_99tanmm

        public AllawiSantaluciaPeyret97_98_99tanmm()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • loadData

        public void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: PatternComputationMethod
        To load the necessary thermodynamic parameters of the implemented class.
        Specified by:
        loadData in interface PatternComputationMethod
        Overrides:
        loadData in class PatternComputation
        Parameters:
        options - which contains the current options. (default options and options entered by the user)
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/package-frame.html0000644000175000017500000000176012371207646026612 0ustar marinemarine melting.patternModels.tandemMismatches

melting.patternModels.tandemMismatches

MELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/package-tree.html0000644000175000017500000001252112371207646026454 0ustar marinemarine melting.patternModels.tandemMismatches Class Hierarchy

Hierarchy For Package melting.patternModels.tandemMismatches

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/package-use.html0000644000175000017500000000746412371207646026323 0ustar marinemarine Uses of Package melting.patternModels.tandemMismatches (MELTING Java 5 API)

Uses of Package
melting.patternModels.tandemMismatches

No usage of melting.patternModels.tandemMismatches
MELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/class-use/0000755000175000017500000000000012371207646025134 5ustar marinemarine././@LongLink0000000000000000000000000000015700000000000011570 Lustar rootrootMELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/class-use/AllawiSantaluciaPeyret97_98_99tanmm.htmlMELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/class-use/AllawiSantaluciaPeyret97_98_990000644000175000017500000001071412371207646032512 0ustar marinemarine Uses of Class melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm (MELTING Java 5 API)

Uses of Class
melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm

No usage of melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm
MELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/class-use/Turner99_06tanmm.html0000644000175000017500000001037312371207646031031 0ustar marinemarine Uses of Class melting.patternModels.tandemMismatches.Turner99_06tanmm (MELTING Java 5 API)

Uses of Class
melting.patternModels.tandemMismatches.Turner99_06tanmm

No usage of melting.patternModels.tandemMismatches.Turner99_06tanmm
MELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/package-summary.html0000644000175000017500000001171112371207646027212 0ustar marinemarine melting.patternModels.tandemMismatches

Package melting.patternModels.tandemMismatches

MELTING5.2.0/javadoc/melting/patternModels/tandemMismatches/Turner99_06tanmm.html0000644000175000017500000005222012371207646027127 0ustar marinemarine Turner99_06tanmm
melting.patternModels.tandemMismatches

Class Turner99_06tanmm

  • All Implemented Interfaces:
    NamedMethod, PatternComputationMethod


    public class Turner99_06tanmm
    extends PatternComputation
    implements NamedMethod
    This class represents the tandem mismatches model tur06. It extends PatternComputation. Douglas M Turner et al (2006). Nucleic Acids Research 34: 4912-4924. Douglas M Turner et al (1999). J.Mol.Biol. 288: 911_940
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for tandem mismatches
    • Constructor Detail

      • Turner99_06tanmm

        public Turner99_06tanmm()
MELTING5.2.0/javadoc/melting/patternModels/package-frame.html0000644000175000017500000000137212371207646023323 0ustar marinemarine melting.patternModels

melting.patternModels

MELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/0000755000175000017500000000000012371207646023506 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/Bommarito00SingleDanglingEnd.html0000644000175000017500000005470412371207646031734 0ustar marinemarine Bommarito00SingleDanglingEnd
melting.patternModels.singleDanglingEnds

Class Bommarito00SingleDanglingEnd

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for single dangling end
    • Constructor Detail

      • Bommarito00SingleDanglingEnd

        public Bommarito00SingleDanglingEnd()
MELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/package-frame.html0000644000175000017500000000223412371207646027060 0ustar marinemarine melting.patternModels.singleDanglingEnds

melting.patternModels.singleDanglingEnds

MELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/package-tree.html0000644000175000017500000001322212371207646026724 0ustar marinemarine melting.patternModels.singleDanglingEnds Class Hierarchy

Hierarchy For Package melting.patternModels.singleDanglingEnds

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/package-use.html0000644000175000017500000001255212371207646026566 0ustar marinemarine Uses of Package melting.patternModels.singleDanglingEnds (MELTING Java 5 API)

Uses of Package
melting.patternModels.singleDanglingEnds

MELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/class-use/0000755000175000017500000000000012371207646025405 5ustar marinemarine././@LongLink0000000000000000000000000000015200000000000011563 Lustar rootrootMELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/class-use/Bommarito00SingleDanglingEnd.htmlMELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/class-use/Bommarito00SingleDanglingEnd0000644000175000017500000001062512371207646032662 0ustar marinemarine Uses of Class melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd

No usage of melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd
././@LongLink0000000000000000000000000000015100000000000011562 Lustar rootrootMELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/class-use/Serra06_08SingleDanglingEnd.htmlMELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/class-use/Serra06_08SingleDanglingEnd.0000644000175000017500000001061212371207646032374 0ustar marinemarine Uses of Class melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd

No usage of melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd
MELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/class-use/SingleDanglingEndMethod.html0000644000175000017500000001562512371207646032761 0ustar marinemarine Uses of Class melting.patternModels.singleDanglingEnds.SingleDanglingEndMethod (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleDanglingEnds.SingleDanglingEndMethod

MELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/package-summary.html0000644000175000017500000001247512371207646027473 0ustar marinemarine melting.patternModels.singleDanglingEnds

Package melting.patternModels.singleDanglingEnds

MELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/Serra06_08SingleDanglingEnd.html0000644000175000017500000005555312371207646031377 0ustar marinemarine Serra06_08SingleDanglingEnd
melting.patternModels.singleDanglingEnds

Class Serra06_08SingleDanglingEnd

  • All Implemented Interfaces:
    NamedMethod, PatternComputationMethod


    public class Serra06_08SingleDanglingEnd
    extends SingleDanglingEndMethod
    implements NamedMethod
    This class represents the single dangling end model ser08. It extends SingleDanglingEndMethod. Martin J Serra et al. (2006). Nucleic Acids research 34: 3338-3344 Martin J Serra et al. (2008). Nucleic Acids research 36: 5652-5659
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for single dangling end
    • Constructor Detail

      • Serra06_08SingleDanglingEnd

        public Serra06_08SingleDanglingEnd()
MELTING5.2.0/javadoc/melting/patternModels/singleDanglingEnds/SingleDanglingEndMethod.html0000644000175000017500000004551112371207646031057 0ustar marinemarine SingleDanglingEndMethod
melting.patternModels.singleDanglingEnds

Class SingleDanglingEndMethod

    • Constructor Detail

      • SingleDanglingEndMethod

        public SingleDanglingEndMethod()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • correctPositions

        protected int[] correctPositions(int pos1,
                             int pos2,
                             int duplexLength)
        corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
        Parameters:
        pos1 - : starting position of the internal loop
        pos2 - : ending position of the internal loop
        duplexLength - : total length of the duplex
        Returns:
        int [] positions : new positions of the subsequence to have the pattern surrounded by the adjacent base pairs in the duplex.
MELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/0000755000175000017500000000000012371207646023500 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/Serra06DoubleDanglingEnd.html0000644000175000017500000005125312371207646031044 0ustar marinemarine Serra06DoubleDanglingEnd
melting.patternModels.secondDanglingEnds

Class Serra06DoubleDanglingEnd

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for second dangling end
    • Constructor Detail

      • Serra06DoubleDanglingEnd

        public Serra06DoubleDanglingEnd()
MELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/package-frame.html0000644000175000017500000000221612371207646027052 0ustar marinemarine melting.patternModels.secondDanglingEnds

melting.patternModels.secondDanglingEnds

MELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/package-tree.html0000644000175000017500000001321012371207646026713 0ustar marinemarine melting.patternModels.secondDanglingEnds Class Hierarchy

Hierarchy For Package melting.patternModels.secondDanglingEnds

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/SecondDanglingEndMethod.html0000644000175000017500000005101712371207646031041 0ustar marinemarine SecondDanglingEndMethod
melting.patternModels.secondDanglingEnds

Class SecondDanglingEndMethod

    • Constructor Detail

      • SecondDanglingEndMethod

        public SecondDanglingEndMethod()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • loadData

        public void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: PatternComputationMethod
        To load the necessary thermodynamic parameters of the implemented class.
        Specified by:
        loadData in interface PatternComputationMethod
        Overrides:
        loadData in class PatternComputation
        Parameters:
        options - which contains the current options. (default options and options entered by the user)
      • correctPositions

        protected int[] correctPositions(int pos1,
                             int pos2,
                             int duplexLength)
        corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
        Parameters:
        pos1 - : starting position of the internal loop
        pos2 - : ending position of the internal loop
        duplexLength - : total length of the duplex
        Returns:
        int [] positions : new positions of the subsequence to have the pattern surrounded by the adjacent base pairs in the duplex.
MELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/package-use.html0000644000175000017500000001255212371207646026560 0ustar marinemarine Uses of Package melting.patternModels.secondDanglingEnds (MELTING Java 5 API)

Uses of Package
melting.patternModels.secondDanglingEnds

MELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/class-use/0000755000175000017500000000000012371207646025377 5ustar marinemarine././@LongLink0000000000000000000000000000014600000000000011566 Lustar rootrootMELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/class-use/Serra06DoubleDanglingEnd.htmlMELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/class-use/Serra06DoubleDanglingEnd.htm0000644000175000017500000001055112371207646032563 0ustar marinemarine Uses of Class melting.patternModels.secondDanglingEnds.Serra06DoubleDanglingEnd (MELTING Java 5 API)

Uses of Class
melting.patternModels.secondDanglingEnds.Serra06DoubleDanglingEnd

No usage of melting.patternModels.secondDanglingEnds.Serra06DoubleDanglingEnd
MELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/class-use/SecondDanglingEndMethod.html0000644000175000017500000001560712371207646032745 0ustar marinemarine Uses of Class melting.patternModels.secondDanglingEnds.SecondDanglingEndMethod (MELTING Java 5 API)

Uses of Class
melting.patternModels.secondDanglingEnds.SecondDanglingEndMethod

././@LongLink0000000000000000000000000000014600000000000011566 Lustar rootrootMELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/class-use/Serra05DoubleDanglingEnd.htmlMELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/class-use/Serra05DoubleDanglingEnd.htm0000644000175000017500000001055112371207646032562 0ustar marinemarine Uses of Class melting.patternModels.secondDanglingEnds.Serra05DoubleDanglingEnd (MELTING Java 5 API)

Uses of Class
melting.patternModels.secondDanglingEnds.Serra05DoubleDanglingEnd

No usage of melting.patternModels.secondDanglingEnds.Serra05DoubleDanglingEnd
MELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/package-summary.html0000644000175000017500000001246312371207646027462 0ustar marinemarine melting.patternModels.secondDanglingEnds

Package melting.patternModels.secondDanglingEnds

MELTING5.2.0/javadoc/melting/patternModels/secondDanglingEnds/Serra05DoubleDanglingEnd.html0000644000175000017500000005177412371207646031053 0ustar marinemarine Serra05DoubleDanglingEnd
melting.patternModels.secondDanglingEnds

Class Serra05DoubleDanglingEnd

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for second dangling end
    • Constructor Detail

      • Serra05DoubleDanglingEnd

        public Serra05DoubleDanglingEnd()
MELTING5.2.0/javadoc/melting/patternModels/singleBulge/0000755000175000017500000000000012371207646022207 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/singleBulge/Santalucia04SingleBulgeLoop.html0000644000175000017500000005123312371207646030304 0ustar marinemarine Santalucia04SingleBulgeLoop
melting.patternModels.singleBulge

Class Santalucia04SingleBulgeLoop

MELTING5.2.0/javadoc/melting/patternModels/singleBulge/Turner99_06SingleBulgeLoop.html0000644000175000017500000005321212371207646030021 0ustar marinemarine Turner99_06SingleBulgeLoop
melting.patternModels.singleBulge

Class Turner99_06SingleBulgeLoop

  • All Implemented Interfaces:
    NamedMethod, PatternComputationMethod


    public class Turner99_06SingleBulgeLoop
    extends Turner99_06LongBulgeLoop
    implements NamedMethod
    This class represents the single bulge loop model tur06. It extends Turner99_06LongBulgeLoop. Douglas M Turner et al (2006). Nucleic Acids Research 34: 4912-4924. Douglas M Turner et al (1999). J.Mol.Biol. 288: 911_940.
MELTING5.2.0/javadoc/melting/patternModels/singleBulge/package-frame.html0000644000175000017500000000263212371207646025563 0ustar marinemarine melting.patternModels.singleBulge

melting.patternModels.singleBulge

MELTING5.2.0/javadoc/melting/patternModels/singleBulge/GlobalSingleBulgeLoopMethod.html0000644000175000017500000004262712371207646030424 0ustar marinemarine GlobalSingleBulgeLoopMethod
melting.patternModels.singleBulge

Class GlobalSingleBulgeLoopMethod

  • All Implemented Interfaces:
    PatternComputationMethod
    Direct Known Subclasses:
    Serra07SingleBulgeLoop, Tanaka04SingleBulgeLoop


    public abstract class GlobalSingleBulgeLoopMethod
    extends PatternComputation
    This class represents one single bulge loop model. It extends PatternComputation. Int this model, the penalty for the single bulge loop is a global penalty for the pattern composed of the single bulge loop surrounded by the adjacent base pairs in the duplex. Ex : the thermodynamic parameters for (ATG, T-C) : (T,-) is the single bulge loop, (A,T) and (G,C) are the adjacent base pairs.
    • Constructor Detail

      • GlobalSingleBulgeLoopMethod

        public GlobalSingleBulgeLoopMethod()
    • Method Detail

      • correctPositions

        protected int[] correctPositions(int pos1,
                             int pos2,
                             int duplexLength)
        corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
        Parameters:
        pos1 - : starting position of the internal loop
        pos2 - : ending position of the internal loop
        duplexLength - : total length of the duplex
        Returns:
        int [] positions : new positions of the subsequence to have the pattern surrounded by the adjacent base pairs in the duplex.
MELTING5.2.0/javadoc/melting/patternModels/singleBulge/Tanaka04SingleBulgeLoop.html0000644000175000017500000005466512371207646027433 0ustar marinemarine Tanaka04SingleBulgeLoop
melting.patternModels.singleBulge

Class Tanaka04SingleBulgeLoop

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for single bulge loop
    • Constructor Detail

      • Tanaka04SingleBulgeLoop

        public Tanaka04SingleBulgeLoop()
MELTING5.2.0/javadoc/melting/patternModels/singleBulge/package-tree.html0000644000175000017500000001626612371207646025440 0ustar marinemarine melting.patternModels.singleBulge Class Hierarchy

Hierarchy For Package melting.patternModels.singleBulge

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/singleBulge/package-use.html0000644000175000017500000001237112371207646025266 0ustar marinemarine Uses of Package melting.patternModels.singleBulge (MELTING Java 5 API)

Uses of Package
melting.patternModels.singleBulge

MELTING5.2.0/javadoc/melting/patternModels/singleBulge/class-use/0000755000175000017500000000000012371207646024106 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/singleBulge/class-use/Santalucia04SingleBulgeLoop.html0000644000175000017500000001047512371207646032206 0ustar marinemarine Uses of Class melting.patternModels.singleBulge.Santalucia04SingleBulgeLoop (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleBulge.Santalucia04SingleBulgeLoop

No usage of melting.patternModels.singleBulge.Santalucia04SingleBulgeLoop
MELTING5.2.0/javadoc/melting/patternModels/singleBulge/class-use/Turner99_06SingleBulgeLoop.html0000644000175000017500000001046212371207646031720 0ustar marinemarine Uses of Class melting.patternModels.singleBulge.Turner99_06SingleBulgeLoop (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleBulge.Turner99_06SingleBulgeLoop

No usage of melting.patternModels.singleBulge.Turner99_06SingleBulgeLoop
MELTING5.2.0/javadoc/melting/patternModels/singleBulge/class-use/GlobalSingleBulgeLoopMethod.html0000644000175000017500000001540012371207646032310 0ustar marinemarine Uses of Class melting.patternModels.singleBulge.GlobalSingleBulgeLoopMethod (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleBulge.GlobalSingleBulgeLoopMethod

MELTING5.2.0/javadoc/melting/patternModels/singleBulge/class-use/Tanaka04SingleBulgeLoop.html0000644000175000017500000001042112371207646031310 0ustar marinemarine Uses of Class melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop

No usage of melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop
MELTING5.2.0/javadoc/melting/patternModels/singleBulge/class-use/Serra07SingleBulgeLoop.html0000644000175000017500000001040612371207646031173 0ustar marinemarine Uses of Class melting.patternModels.singleBulge.Serra07SingleBulgeLoop (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleBulge.Serra07SingleBulgeLoop

No usage of melting.patternModels.singleBulge.Serra07SingleBulgeLoop
MELTING5.2.0/javadoc/melting/patternModels/singleBulge/Serra07SingleBulgeLoop.html0000644000175000017500000005464512371207646027311 0ustar marinemarine Serra07SingleBulgeLoop
melting.patternModels.singleBulge

Class Serra07SingleBulgeLoop

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for single bulge loop
    • Constructor Detail

      • Serra07SingleBulgeLoop

        public Serra07SingleBulgeLoop()
MELTING5.2.0/javadoc/melting/patternModels/singleBulge/package-summary.html0000644000175000017500000001361212371207646026166 0ustar marinemarine melting.patternModels.singleBulge

Package melting.patternModels.singleBulge

MELTING5.2.0/javadoc/melting/patternModels/package-tree.html0000644000175000017500000001057412371207646023174 0ustar marinemarine melting.patternModels Class Hierarchy

Hierarchy For Package melting.patternModels

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/package-use.html0000644000175000017500000003765012371207646023035 0ustar marinemarine Uses of Package melting.patternModels (MELTING Java 5 API)

Uses of Package
melting.patternModels

MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/0000755000175000017500000000000012371207646022716 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/singleMismatch/Znosko07mm.html0000644000175000017500000004470512371207646025602 0ustar marinemarine Znosko07mm
melting.patternModels.singleMismatch

Class Znosko07mm

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch
    • Constructor Detail

      • Znosko07mm

        public Znosko07mm()
MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/ZnoskoMethod.html0000644000175000017500000004677512371207646026253 0ustar marinemarine ZnoskoMethod
melting.patternModels.singleMismatch

Class ZnoskoMethod

    • Field Detail

      • formulaEnthalpy

        protected static java.lang.String formulaEnthalpy
        String formulaEnthalpy : enthalpy formula
    • Constructor Detail

      • ZnoskoMethod

        public ZnoskoMethod()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • correctPositions

        protected int[] correctPositions(int pos1,
                             int pos2,
                             int duplexLength)
        corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
        Parameters:
        pos1 - : starting position of the internal loop
        pos2 - : ending position of the internal loop
        duplexLength - : total length of the duplex
        Returns:
        int [] positions : new positions of the subsequence to have the pattern surrounded by the adjacent base pairs in the duplex.
MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/package-frame.html0000644000175000017500000000271212371207646026271 0ustar marinemarine melting.patternModels.singleMismatch

melting.patternModels.singleMismatch

MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/Watkins11mm.html0000644000175000017500000005262512371207646025732 0ustar marinemarine Watkins11mm
melting.patternModels.singleMismatch

Class Watkins11mm

    • Field Detail

      • defaultFileName

        public static final java.lang.String defaultFileName
        Default name for the xml file containing the thermodynamic parameters for a single mismatch in a DNA/RNA duplex.
        See Also:
        Constant Field Values
    • Constructor Detail

      • Watkins11mm

        public Watkins11mm()
MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/package-tree.html0000644000175000017500000001531212371207646026136 0ustar marinemarine melting.patternModels.singleMismatch Class Hierarchy

Hierarchy For Package melting.patternModels.singleMismatch

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/package-use.html0000644000175000017500000001245212371207646025775 0ustar marinemarine Uses of Package melting.patternModels.singleMismatch (MELTING Java 5 API)

Uses of Package
melting.patternModels.singleMismatch

MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/class-use/0000755000175000017500000000000012371207646024615 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/singleMismatch/class-use/Znosko07mm.html0000644000175000017500000001024312371207646027467 0ustar marinemarine Uses of Class melting.patternModels.singleMismatch.Znosko07mm (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleMismatch.Znosko07mm

No usage of melting.patternModels.singleMismatch.Znosko07mm
MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/class-use/ZnoskoMethod.html0000644000175000017500000001505312371207646030133 0ustar marinemarine Uses of Class melting.patternModels.singleMismatch.ZnoskoMethod (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleMismatch.ZnoskoMethod

MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/class-use/Watkins11mm.html0000644000175000017500000001025612371207646027623 0ustar marinemarine Uses of Class melting.patternModels.singleMismatch.Watkins11mm (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleMismatch.Watkins11mm

No usage of melting.patternModels.singleMismatch.Watkins11mm
MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/class-use/Turner06mm.html0000644000175000017500000001024312371207646027462 0ustar marinemarine Uses of Class melting.patternModels.singleMismatch.Turner06mm (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleMismatch.Turner06mm

No usage of melting.patternModels.singleMismatch.Turner06mm
MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/class-use/Znosko08mm.html0000644000175000017500000001024312371207646027470 0ustar marinemarine Uses of Class melting.patternModels.singleMismatch.Znosko08mm (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleMismatch.Znosko08mm

No usage of melting.patternModels.singleMismatch.Znosko08mm
././@LongLink0000000000000000000000000000015200000000000011563 Lustar rootrootMELTING5.2.0/javadoc/melting/patternModels/singleMismatch/class-use/AllawiSantaluciaPeyret97_98_99mm.htmlMELTING5.2.0/javadoc/melting/patternModels/singleMismatch/class-use/AllawiSantaluciaPeyret97_98_99mm0000644000175000017500000001062512371207646032526 0ustar marinemarine Uses of Class melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm (MELTING Java 5 API)

Uses of Class
melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm

No usage of melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm
MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/package-summary.html0000644000175000017500000001422712371207646026700 0ustar marinemarine melting.patternModels.singleMismatch

Package melting.patternModels.singleMismatch

  • Class Summary 
    Class Description
    AllawiSantaluciaPeyret97_98_99mm
    This class represents the single mismatch model allsanpey.
    Turner06mm
    This class represents the single mismatch model tur06.
    Watkins11mm
    This class represents the DNA/RNA single mismatch model wat11.
    Znosko07mm
    This class represents the single mismatch model zno07.
    Znosko08mm
    This class represents the single mismatch model zno08.
    ZnoskoMethod
    This class represents the single mismatch model from Znosco et al, 2007, 2008.
MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/Turner06mm.html0000644000175000017500000005234412371207646025573 0ustar marinemarine Turner06mm
melting.patternModels.singleMismatch

Class Turner06mm

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch
    • Constructor Detail

      • Turner06mm

        public Turner06mm()
MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/Znosko08mm.html0000644000175000017500000005017012371207646025574 0ustar marinemarine Znosko08mm
melting.patternModels.singleMismatch

Class Znosko08mm

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch
    • Constructor Detail

      • Znosko08mm

        public Znosko08mm()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class ZnoskoMethod
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/singleMismatch/AllawiSantaluciaPeyret97_98_99mm.html0000644000175000017500000005310712371207646031574 0ustar marinemarine AllawiSantaluciaPeyret97_98_99mm
melting.patternModels.singleMismatch

Class AllawiSantaluciaPeyret97_98_99mm

  • All Implemented Interfaces:
    NamedMethod, PatternComputationMethod


    public class AllawiSantaluciaPeyret97_98_99mm
    extends PatternComputation
    implements NamedMethod
    This class represents the single mismatch model allsanpey. It extends PatternComputation. Allawi and SantaLucia (1997). Biochemistry 36: 10581-10594. Allawi and SantaLucia (1998). Biochemistry 37: 2170-2179. Allawi and SantaLucia (1998). Nuc Acids Res 26: 2694-2701. Allawi and SantaLucia (1998). Biochemistry 37: 9435-9444. Peyret et al. (1999). Biochemistry 38: 3468-3477
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch
    • Constructor Detail

      • AllawiSantaluciaPeyret97_98_99mm

        public AllawiSantaluciaPeyret97_98_99mm()
MELTING5.2.0/javadoc/melting/patternModels/class-use/0000755000175000017500000000000012371207646021646 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/class-use/PatternComputation.html0000644000175000017500000010712012371207646026375 0ustar marinemarine Uses of Class melting.patternModels.PatternComputation (MELTING Java 5 API)

Uses of Class
melting.patternModels.PatternComputation

MELTING5.2.0/javadoc/melting/patternModels/longBulge/0000755000175000017500000000000012371207646021665 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/longBulge/package-frame.html0000644000175000017500000000171112371207646025236 0ustar marinemarine melting.patternModels.longBulge

melting.patternModels.longBulge

MELTING5.2.0/javadoc/melting/patternModels/longBulge/package-tree.html0000644000175000017500000001242412371207646025106 0ustar marinemarine melting.patternModels.longBulge Class Hierarchy

Hierarchy For Package melting.patternModels.longBulge

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/longBulge/package-use.html0000644000175000017500000001300212371207646024734 0ustar marinemarine Uses of Package melting.patternModels.longBulge (MELTING Java 5 API)

Uses of Package
melting.patternModels.longBulge

MELTING5.2.0/javadoc/melting/patternModels/longBulge/Turner99_06LongBulgeLoop.html0000644000175000017500000006033012371207646027154 0ustar marinemarine Turner99_06LongBulgeLoop
melting.patternModels.longBulge

Class Turner99_06LongBulgeLoop

    • Field Summary

      Fields 
      Modifier and Type Field and Description
      static java.lang.String defaultFileName
      String defaultFileName : default name for the xml file containing the thermodynamic parameters for long bulge loop
      protected static java.lang.String formulaEnthalpy
      String formulaEnthalpy : enthalpy formula
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) 
      protected int[] correctPositions(int pos1, int pos2, int duplexLength)
      corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
      java.lang.String getName()
      Gets the full name of the method.
      void initialiseFileName(java.lang.String methodName)
      If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
      boolean isApplicable(Environment environment, int pos1, int pos2) 
      protected boolean isClosingPenaltyNecessary()
      to check if a penalty for the closing base pairs is necessary.
      boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)
      Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for long bulge loop
      • formulaEnthalpy

        protected static java.lang.String formulaEnthalpy
        String formulaEnthalpy : enthalpy formula
    • Constructor Detail

      • Turner99_06LongBulgeLoop

        public Turner99_06LongBulgeLoop()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • isClosingPenaltyNecessary

        protected boolean isClosingPenaltyNecessary()
        to check if a penalty for the closing base pairs is necessary.
        Returns:
        true if the pattern is a single bulge loop and false if the pattern is a long bulge loop
      • correctPositions

        protected int[] correctPositions(int pos1,
                             int pos2,
                             int duplexLength)
        corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
        Parameters:
        pos1 - : starting position of the internal loop
        pos2 - : ending position of the internal loop
        duplexLength - : total length of the duplex
        Returns:
        int [] positions : new positions of the subsequence to have the pattern surrounded by the adjacent base pairs in the duplex.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/longBulge/class-use/0000755000175000017500000000000012371207646023564 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/longBulge/class-use/Turner99_06LongBulgeLoop.html0000644000175000017500000001447312371207646031062 0ustar marinemarine Uses of Class melting.patternModels.longBulge.Turner99_06LongBulgeLoop (MELTING Java 5 API)

Uses of Class
melting.patternModels.longBulge.Turner99_06LongBulgeLoop

MELTING5.2.0/javadoc/melting/patternModels/longBulge/class-use/Santalucia04LongBulgeLoop.html0000644000175000017500000001451512371207646031341 0ustar marinemarine Uses of Class melting.patternModels.longBulge.Santalucia04LongBulgeLoop (MELTING Java 5 API)

Uses of Class
melting.patternModels.longBulge.Santalucia04LongBulgeLoop

MELTING5.2.0/javadoc/melting/patternModels/longBulge/package-summary.html0000644000175000017500000001162212371207646025643 0ustar marinemarine melting.patternModels.longBulge

Package melting.patternModels.longBulge

MELTING5.2.0/javadoc/melting/patternModels/longBulge/Santalucia04LongBulgeLoop.html0000644000175000017500000005771512371207646027453 0ustar marinemarine Santalucia04LongBulgeLoop
melting.patternModels.longBulge

Class Santalucia04LongBulgeLoop

    • Field Summary

      Fields 
      Modifier and Type Field and Description
      static java.lang.String defaultFileName
      String defaultFileName : default name for the xml file containing the thermodynamic parameters for long bulge loop
      protected static java.lang.String formulaEnthalpy
      String formulaEnthalpy : enthalpy formula
      protected static java.lang.String formulaEntropy
      String formulaEntropy : entropy formula
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) 
      protected int[] correctPositions(int pos1, int pos2, int duplexLength)
      corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
      java.lang.String getName()
      Gets the full name of the method.
      void initialiseFileName(java.lang.String methodName)
      If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
      boolean isApplicable(Environment environment, int pos1, int pos2) 
      boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)
      Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for long bulge loop
      • formulaEnthalpy

        protected static java.lang.String formulaEnthalpy
        String formulaEnthalpy : enthalpy formula
      • formulaEntropy

        protected static java.lang.String formulaEntropy
        String formulaEntropy : entropy formula
    • Constructor Detail

      • Santalucia04LongBulgeLoop

        public Santalucia04LongBulgeLoop()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • correctPositions

        protected int[] correctPositions(int pos1,
                             int pos2,
                             int duplexLength)
        corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
        Parameters:
        pos1 - : starting position of the internal loop
        pos2 - : ending position of the internal loop
        duplexLength - : total length of the duplex
        Returns:
        int [] positions : new positions of the subsequence to have the pattern surrounded by the adjacent base pairs in the duplex.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/package-summary.html0000644000175000017500000001071712371207646023731 0ustar marinemarine melting.patternModels

Package melting.patternModels

  • Class Summary 
    Class Description
    PatternComputation
    This class represents the different pattern models.
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/0000755000175000017500000000000012371207646022500 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/specificAcids/Owczarzy11TandemLockedAcid.html0000644000175000017500000004357012371207646030425 0ustar marinemarine Owczarzy11TandemLockedAcid
melting.patternModels.specificAcids

Class Owczarzy11TandemLockedAcid

    • Field Summary

      Fields 
      Modifier and Type Field and Description
      static java.lang.String defaultFileName
      String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      java.lang.String getName()
      Gets the full name of the method.
      void initialiseFileName(java.lang.String methodName)
      If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
      void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
      To load the necessary thermodynamic parameters of the implemented class.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
    • Constructor Detail

      • Owczarzy11TandemLockedAcid

        public Owczarzy11TandemLockedAcid()
    • Method Detail

      • loadData

        public void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: PatternComputationMethod
        To load the necessary thermodynamic parameters of the implemented class.
        Specified by:
        loadData in interface PatternComputationMethod
        Overrides:
        loadData in class PatternComputation
        Parameters:
        options - which contains the current options. (default options and options entered by the user)
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Specified by:
        getName in class LockedAcidNNMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/McTigue04LockedAcid.html0000644000175000017500000005615212371207646027003 0ustar marinemarine McTigue04LockedAcid
melting.patternModels.specificAcids

Class McTigue04LockedAcid

    • Field Summary

      Fields 
      Modifier and Type Field and Description
      static java.lang.String defaultFileName
      String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) 
      java.lang.String getName()
      Gets the full name of the method.
      void initialiseFileName(java.lang.String methodName)
      If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
      boolean isApplicable(Environment environment, int pos1, int pos2) 
      boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)
      Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
      void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
      To load the necessary thermodynamic parameters of the implemented class.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
    • Constructor Detail

      • McTigue04LockedAcid

        public McTigue04LockedAcid()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • loadData

        public void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: PatternComputationMethod
        To load the necessary thermodynamic parameters of the implemented class.
        Specified by:
        loadData in interface PatternComputationMethod
        Overrides:
        loadData in class PatternComputation
        Parameters:
        options - which contains the current options. (default options and options entered by the user)
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/package-frame.html0000644000175000017500000000327612371207646026061 0ustar marinemarine melting.patternModels.specificAcids

melting.patternModels.specificAcids

MELTING5.2.0/javadoc/melting/patternModels/specificAcids/Owczarzy11LockedAcid.html0000644000175000017500000005271512371207646027275 0ustar marinemarine Owczarzy11LockedAcid
melting.patternModels.specificAcids

Class Owczarzy11LockedAcid

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
    • Constructor Detail

      • Owczarzy11LockedAcid

        public Owczarzy11LockedAcid()
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/Sugimoto01Hydroxyadenine.html0000644000175000017500000005564112371207646030263 0ustar marinemarine Sugimoto01Hydroxyadenine
melting.patternModels.specificAcids

Class Sugimoto01Hydroxyadenine

    • Field Summary

      Fields 
      Modifier and Type Field and Description
      static java.lang.String defaultFileName
      String defaultFileName : default name for the xml file containing the thermodynamic parameters for hydroxyadenine mismatch
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) 
      java.lang.String getName()
      Gets the full name of the method.
      void initialiseFileName(java.lang.String methodName)
      If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
      boolean isApplicable(Environment environment, int pos1, int pos2) 
      boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)
      Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
      void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
      To load the necessary thermodynamic parameters of the implemented class.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for hydroxyadenine mismatch
    • Constructor Detail

      • Sugimoto01Hydroxyadenine

        public Sugimoto01Hydroxyadenine()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • loadData

        public void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: PatternComputationMethod
        To load the necessary thermodynamic parameters of the implemented class.
        Specified by:
        loadData in interface PatternComputationMethod
        Overrides:
        loadData in class PatternComputation
        Parameters:
        options - which contains the current options. (default options and options entered by the user)
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/package-tree.html0000644000175000017500000001652712371207646025731 0ustar marinemarine melting.patternModels.specificAcids Class Hierarchy

Hierarchy For Package melting.patternModels.specificAcids

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/specificAcids/Owczarzy11SingleMismatchLockedAcid.html0000644000175000017500000004400012371207646032111 0ustar marinemarine Owczarzy11SingleMismatchLockedAcid
melting.patternModels.specificAcids

Class Owczarzy11SingleMismatchLockedAcid

  • All Implemented Interfaces:
    NamedMethod, PatternComputationMethod


    public class Owczarzy11SingleMismatchLockedAcid
    extends LockedAcidNNMethod
    implements NamedMethod
    This class represents the locked nucleic acid (AL, GL, CL or TL) model owc11. It extends PatternComputation. McTigue et al.(2004). Biochemistry 43 : 5388-5405
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      static java.lang.String defaultFileName
      String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      java.lang.String getName()
      Gets the full name of the method.
      void initialiseFileName(java.lang.String methodName)
      If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
      void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
      To load the necessary thermodynamic parameters of the implemented class.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid
    • Constructor Detail

      • Owczarzy11SingleMismatchLockedAcid

        public Owczarzy11SingleMismatchLockedAcid()
    • Method Detail

      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Specified by:
        getName in class LockedAcidNNMethod
        Returns:
        The full name of the method.
      • loadData

        public void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: PatternComputationMethod
        To load the necessary thermodynamic parameters of the implemented class.
        Specified by:
        loadData in interface PatternComputationMethod
        Overrides:
        loadData in class PatternComputation
        Parameters:
        options - which contains the current options. (default options and options entered by the user)
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/package-use.html0000644000175000017500000000743712371207646025566 0ustar marinemarine Uses of Package melting.patternModels.specificAcids (MELTING Java 5 API)

Uses of Package
melting.patternModels.specificAcids

No usage of melting.patternModels.specificAcids
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/class-use/0000755000175000017500000000000012371207646024377 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/specificAcids/class-use/McTigue04LockedAcid.html0000644000175000017500000001044712371207646030677 0ustar marinemarine Uses of Class melting.patternModels.specificAcids.McTigueOwczarzy04_11LockedAcid (MELTING Java 5 API)

Uses of Class
melting.patternModels.specificAcids.McTigueOwczarzy04_11LockedAcid

No usage of melting.patternModels.specificAcids.McTigueOwczarzy04_11LockedAcid
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/class-use/Sugimoto01Hydroxyadenine.html0000644000175000017500000001046212371207646032152 0ustar marinemarine Uses of Class melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine (MELTING Java 5 API)

Uses of Class
melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine

No usage of melting.patternModels.specificAcids.Sugimoto01Hydroxyadenine
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/class-use/Asanuma05Azobenzene.html0000644000175000017500000001037312371207646031044 0ustar marinemarine Uses of Class melting.patternModels.specificAcids.Asanuma05Azobenzene (MELTING Java 5 API)

Uses of Class
melting.patternModels.specificAcids.Asanuma05Azobenzene

No usage of melting.patternModels.specificAcids.Asanuma05Azobenzene
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/package-summary.html0000644000175000017500000001521512371207646026460 0ustar marinemarine melting.patternModels.specificAcids

Package melting.patternModels.specificAcids

MELTING5.2.0/javadoc/melting/patternModels/specificAcids/Asanuma05Azobenzene.html0000644000175000017500000005146212371207646027151 0ustar marinemarine Asanuma05Azobenzene
melting.patternModels.specificAcids

Class Asanuma05Azobenzene

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
    • Constructor Detail

      • Asanuma05Azobenzene

        public Asanuma05Azobenzene()
MELTING5.2.0/javadoc/melting/patternModels/specificAcids/LockedAcidNNMethod.html0000644000175000017500000004545212371207646026757 0ustar marinemarine LockedAcidNNMethod
melting.patternModels.specificAcids

Class LockedAcidNNMethod

    • Constructor Detail

      • LockedAcidNNMethod

        public LockedAcidNNMethod()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public abstract java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/cngPatterns/0000755000175000017500000000000012371207646022237 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/cngPatterns/package-frame.html0000644000175000017500000000145612371207646025616 0ustar marinemarine melting.patternModels.cngPatterns

melting.patternModels.cngPatterns

MELTING5.2.0/javadoc/melting/patternModels/cngPatterns/Broda05CNGRepeats.html0000644000175000017500000005123012371207646026176 0ustar marinemarine Broda05CNGRepeats
melting.patternModels.cngPatterns

Class Broda05CNGRepeats

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for CNG repeats
    • Constructor Detail

      • Broda05CNGRepeats

        public Broda05CNGRepeats()
MELTING5.2.0/javadoc/melting/patternModels/cngPatterns/package-tree.html0000644000175000017500000001153112371207646025456 0ustar marinemarine melting.patternModels.cngPatterns Class Hierarchy

Hierarchy For Package melting.patternModels.cngPatterns

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/cngPatterns/package-use.html0000644000175000017500000000742112371207646025316 0ustar marinemarine Uses of Package melting.patternModels.cngPatterns (MELTING Java 5 API)

Uses of Package
melting.patternModels.cngPatterns

No usage of melting.patternModels.cngPatterns
MELTING5.2.0/javadoc/melting/patternModels/cngPatterns/class-use/0000755000175000017500000000000012371207646024136 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/cngPatterns/class-use/Broda05CNGRepeats.html0000644000175000017500000001031712371207646030076 0ustar marinemarine Uses of Class melting.patternModels.cngPatterns.Broda05CNGRepeats (MELTING Java 5 API)

Uses of Class
melting.patternModels.cngPatterns.Broda05CNGRepeats

No usage of melting.patternModels.cngPatterns.Broda05CNGRepeats
MELTING5.2.0/javadoc/melting/patternModels/cngPatterns/package-summary.html0000644000175000017500000001104412371207646026213 0ustar marinemarine melting.patternModels.cngPatterns

Package melting.patternModels.cngPatterns

  • Class Summary 
    Class Description
    Broda05CNGRepeats
    This class represents the CNG repeats model bro05.
MELTING5.2.0/javadoc/melting/patternModels/InternalLoops/0000755000175000017500000000000012371207646022540 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/InternalLoops/Turner06InternalLoop.html0000644000175000017500000005263712371207646027417 0ustar marinemarine Turner06InternalLoop
melting.patternModels.InternalLoops

Class Turner06InternalLoop

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for internal loop
    • Constructor Detail

      • Turner06InternalLoop

        public Turner06InternalLoop()
MELTING5.2.0/javadoc/melting/patternModels/InternalLoops/package-frame.html0000644000175000017500000000213012371207646026105 0ustar marinemarine melting.patternModels.InternalLoops

melting.patternModels.InternalLoops

MELTING5.2.0/javadoc/melting/patternModels/InternalLoops/Znosko071x2Loop.html0000644000175000017500000005174212371207646026256 0ustar marinemarine Znosko071x2Loop
melting.patternModels.InternalLoops

Class Znosko071x2Loop

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for internal loop
    • Constructor Detail

      • Znosko071x2Loop

        public Znosko071x2Loop()
MELTING5.2.0/javadoc/melting/patternModels/InternalLoops/package-tree.html0000644000175000017500000001325712371207646025766 0ustar marinemarine melting.patternModels.InternalLoops Class Hierarchy

Hierarchy For Package melting.patternModels.InternalLoops

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/InternalLoops/package-use.html0000644000175000017500000000743712371207646025626 0ustar marinemarine Uses of Package melting.patternModels.InternalLoops (MELTING Java 5 API)

Uses of Package
melting.patternModels.InternalLoops

No usage of melting.patternModels.InternalLoops
MELTING5.2.0/javadoc/melting/patternModels/InternalLoops/Santalucia04InternalLoop.html0000644000175000017500000005560712371207646030222 0ustar marinemarine Santalucia04InternalLoop
melting.patternModels.InternalLoops

Class Santalucia04InternalLoop

    • Field Summary

      Fields 
      Modifier and Type Field and Description
      static java.lang.String defaultFileName
      String defaultFileName : default name for the xml file containing the thermodynamic parameters for internal loop
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) 
      java.lang.String getName()
      Gets the full name of the method.
      void initialiseFileName(java.lang.String methodName)
      If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
      boolean isApplicable(Environment environment, int pos1, int pos2) 
      boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)
      Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
      void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
      To load the necessary thermodynamic parameters of the implemented class.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for internal loop
    • Constructor Detail

      • Santalucia04InternalLoop

        public Santalucia04InternalLoop()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • loadData

        public void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: PatternComputationMethod
        To load the necessary thermodynamic parameters of the implemented class.
        Specified by:
        loadData in interface PatternComputationMethod
        Overrides:
        loadData in class PatternComputation
        Parameters:
        options - which contains the current options. (default options and options entered by the user)
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/patternModels/InternalLoops/class-use/0000755000175000017500000000000012371207646024437 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/InternalLoops/class-use/Turner06InternalLoop.html0000644000175000017500000001040612371207646031302 0ustar marinemarine Uses of Class melting.patternModels.InternalLoops.Turner06InternalLoop (MELTING Java 5 API)

Uses of Class
melting.patternModels.InternalLoops.Turner06InternalLoop

No usage of melting.patternModels.InternalLoops.Turner06InternalLoop
MELTING5.2.0/javadoc/melting/patternModels/InternalLoops/class-use/Znosko071x2Loop.html0000644000175000017500000001031712371207646030146 0ustar marinemarine Uses of Class melting.patternModels.InternalLoops.Znosko071x2Loop (MELTING Java 5 API)

Uses of Class
melting.patternModels.InternalLoops.Znosko071x2Loop

No usage of melting.patternModels.InternalLoops.Znosko071x2Loop
MELTING5.2.0/javadoc/melting/patternModels/InternalLoops/class-use/Santalucia04InternalLoop.html0000644000175000017500000001046212371207646032107 0ustar marinemarine Uses of Class melting.patternModels.InternalLoops.Santalucia04InternalLoop (MELTING Java 5 API)

Uses of Class
melting.patternModels.InternalLoops.Santalucia04InternalLoop

No usage of melting.patternModels.InternalLoops.Santalucia04InternalLoop
MELTING5.2.0/javadoc/melting/patternModels/InternalLoops/package-summary.html0000644000175000017500000001231412371207646026515 0ustar marinemarine melting.patternModels.InternalLoops

Package melting.patternModels.InternalLoops

MELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/0000755000175000017500000000000012371207646023164 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/Sugimoto02DNADanglingEnd.html0000644000175000017500000005462212371207646030451 0ustar marinemarine Sugimoto02DNADanglingEnd
melting.patternModels.longDanglingEnds

Class Sugimoto02DNADanglingEnd

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for long dangling end (just long poly A)
    • Constructor Detail

      • Sugimoto02DNADanglingEnd

        public Sugimoto02DNADanglingEnd()
MELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/package-frame.html0000644000175000017500000000221612371207646026536 0ustar marinemarine melting.patternModels.longDanglingEnds

melting.patternModels.longDanglingEnds

MELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/SugimotoLongDanglingEndMethod.html0000644000175000017500000004577112371207646031752 0ustar marinemarine SugimotoLongDanglingEndMethod
melting.patternModels.longDanglingEnds

Class SugimotoLongDanglingEndMethod

    • Constructor Detail

      • SugimotoLongDanglingEndMethod

        public SugimotoLongDanglingEndMethod()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Overrides:
        isApplicable in class PatternComputation
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • correctPositions

        protected int[] correctPositions(int pos1,
                             int pos2,
                             int duplexLength)
        corrects the pattern positions in the duplex to have the adjacent base pair of the pattern included in the subsequence between the positions pos1 and pos2
        Parameters:
        pos1 - : starting position of the internal loop
        pos2 - : ending position of the internal loop
        duplexLength - : total length of the duplex
        Returns:
        int [] positions : new positions of the subsequence to have the pattern surrounded by the adjacent base pairs in the duplex.
MELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/package-tree.html0000644000175000017500000001317012371207646026404 0ustar marinemarine melting.patternModels.longDanglingEnds Class Hierarchy

Hierarchy For Package melting.patternModels.longDanglingEnds

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/package-use.html0000644000175000017500000001260212371207646026240 0ustar marinemarine Uses of Package melting.patternModels.longDanglingEnds (MELTING Java 5 API)

Uses of Package
melting.patternModels.longDanglingEnds

MELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/class-use/0000755000175000017500000000000012371207646025063 5ustar marinemarineMELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/class-use/Sugimoto02DNADanglingEnd.html0000644000175000017500000001052312371207646032340 0ustar marinemarine Uses of Class melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd (MELTING Java 5 API)

Uses of Class
melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd

No usage of melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd
././@LongLink0000000000000000000000000000015100000000000011562 Lustar rootrootMELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/class-use/SugimotoLongDanglingEndMethod.htmlMELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/class-use/SugimotoLongDanglingEndMethod.0000644000175000017500000001574112371207646032756 0ustar marinemarine Uses of Class melting.patternModels.longDanglingEnds.SugimotoLongDanglingEndMethod (MELTING Java 5 API)

Uses of Class
melting.patternModels.longDanglingEnds.SugimotoLongDanglingEndMethod

MELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/class-use/Sugimoto02RNADanglingEnd.html0000644000175000017500000001052312371207646032356 0ustar marinemarine Uses of Class melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd (MELTING Java 5 API)

Uses of Class
melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd

No usage of melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd
MELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/package-summary.html0000644000175000017500000001260112371207646027140 0ustar marinemarine melting.patternModels.longDanglingEnds

Package melting.patternModels.longDanglingEnds

MELTING5.2.0/javadoc/melting/patternModels/longDanglingEnds/Sugimoto02RNADanglingEnd.html0000644000175000017500000005537412371207646030474 0ustar marinemarine Sugimoto02RNADanglingEnd
melting.patternModels.longDanglingEnds

Class Sugimoto02RNADanglingEnd

    • Field Detail

      • defaultFileName

        public static java.lang.String defaultFileName
        String defaultFileName : default name for the xml file containing the thermodynamic parameters for long dangling end (just long poly A)
    • Constructor Detail

      • Sugimoto02RNADanglingEnd

        public Sugimoto02RNADanglingEnd()
MELTING5.2.0/javadoc/melting/patternModels/PatternComputation.html0000644000175000017500000006676712371207646024523 0ustar marinemarine PatternComputation
melting.patternModels

Class PatternComputation

  • java.lang.Object
    • melting.patternModels.PatternComputation
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      protected DataCollect collector
      DataCollect collector : contains the data HasMap with the thermodynamic parameters for the pattern computation.
      protected java.lang.String fileName
      String fileName : name of the xml file containing the thermodynamic parameters.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      abstract ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) 
      DataCollect getCollector()
      This method is called to get the DataCollect of the implemented class.
      static java.lang.String getData()
      This method is called to get the HasMap of DataCollect containing the thermodynamic parameters
      java.lang.String getDataFileName(java.lang.String methodName) 
      void initialiseFileName(java.lang.String methodName)
      If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
      boolean isApplicable(Environment environment, int pos1, int pos2) 
      boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)
      Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
      void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
      To load the necessary thermodynamic parameters of the implemented class.
      void loadFile(java.lang.String name, DataCollect collector)
      To load the thermodynamic parameters from the file "name" and stock them in the map of a DataCollect object.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • collector

        protected DataCollect collector
        DataCollect collector : contains the data HasMap with the thermodynamic parameters for the pattern computation.
      • fileName

        protected java.lang.String fileName
        String fileName : name of the xml file containing the thermodynamic parameters.
    • Constructor Detail

      • PatternComputation

        public PatternComputation()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Specified by:
        isApplicable in interface PatternComputationMethod
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • computeThermodynamics

        public abstract ThermoResult computeThermodynamics(NucleotidSequences sequences,
                                         int pos1,
                                         int pos2,
                                         ThermoResult result)
        Specified by:
        computeThermodynamics in interface PatternComputationMethod
        Parameters:
        sequences - which contains the sequences entered by the user.
        result - which contains the computed enthalpy, entropy and melting temperature.
        Returns:
        ThermoResult result which contains the incremented enthalpy and entropy values.
      • isMissingParameters

        public boolean isMissingParameters(NucleotidSequences sequences,
                                  int pos1,
                                  int pos2)
        Description copied from interface: PatternComputationMethod
        Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
        Specified by:
        isMissingParameters in interface PatternComputationMethod
        Parameters:
        sequences - which contains the sequences entered by the user.
        Returns:
        false if one necessary thermodynamic parameter is missing.
      • loadData

        public void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: PatternComputationMethod
        To load the necessary thermodynamic parameters of the implemented class.
        Specified by:
        loadData in interface PatternComputationMethod
        Parameters:
        options - which contains the current options. (default options and options entered by the user)
      • loadFile

        public void loadFile(java.lang.String name,
                    DataCollect collector)
        Description copied from interface: PatternComputationMethod
        To load the thermodynamic parameters from the file "name" and stock them in the map of a DataCollect object.
        Specified by:
        loadFile in interface PatternComputationMethod
        Parameters:
        name - : the file name where to find the thermodynamic parameters
        collector - : The object which stocks the different thermodynamic parameters in a map.
      • getDataFileName

        public java.lang.String getDataFileName(java.lang.String methodName)
        Specified by:
        getDataFileName in interface PatternComputationMethod
        Parameters:
        methodName - : method or model name entered by the user.
        Returns:
        the file name entered by the user if he wrote a name file preceded by ":" in the method or model name otherwise the default file name of the model.
      • initialiseFileName

        public void initialiseFileName(java.lang.String methodName)
        Description copied from interface: PatternComputationMethod
        If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
        Specified by:
        initialiseFileName in interface PatternComputationMethod
        Parameters:
        methodName - : method or model name entered by the user.
      • getData

        public static java.lang.String getData()
        This method is called to get the HasMap of DataCollect containing the thermodynamic parameters
        Returns:
        HasMap of DataCollect containing the thermodynamic parameters for this pattern.
MELTING5.2.0/javadoc/melting/FileReader.html0000644000175000017500000002340312371207646020020 0ustar marinemarine FileReader
melting

Class FileReader

  • java.lang.Object
    • melting.FileReader


  • public class FileReader
    extends java.lang.Object
    This class is useful to parse the xml files containing the thermodynamic parameters and load the data (stock them in a map).
    • Constructor Summary

      Constructors 
      Constructor and Description
      FileReader() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static java.util.HashMap<java.lang.String,java.util.HashMap<java.lang.String,Thermodynamics>> getLoadedData()
      This method is called to get the loadedData of FileReader.
      static java.util.HashMap<java.lang.String,Thermodynamics> readFile(java.io.File file)
      stocks the thermodynamic parameters from the file in a HashMap.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • FileReader

        public FileReader()
    • Method Detail

      • getLoadedData

        public static java.util.HashMap<java.lang.String,java.util.HashMap<java.lang.String,Thermodynamics>> getLoadedData()
        This method is called to get the loadedData of FileReader.
        Returns:
        the loadedData of FileReader.
      • readFile

        public static java.util.HashMap<java.lang.String,Thermodynamics> readFile(java.io.File file)
                                                                           throws javax.xml.parsers.ParserConfigurationException,
                                                                                  org.xml.sax.SAXException
        stocks the thermodynamic parameters from the file in a HashMap.
        Parameters:
        File - file : file containing the thermodynamic parameters to load.
        Returns:
        HashMap map containing the file parameters.
        Throws:
        javax.xml.parsers.ParserConfigurationException
        org.xml.sax.SAXException - If an IOException is catch, a FileException is thrown.
MELTING5.2.0/javadoc/melting/sequences/0000755000175000017500000000000012371207646017121 5ustar marinemarineMELTING5.2.0/javadoc/melting/sequences/NucleotidSequences.html0000644000175000017500000023131212371207646023613 0ustar marinemarine NucleotidSequences
melting.sequences

Class NucleotidSequences

  • java.lang.Object
    • melting.sequences.NucleotidSequences


  • public class NucleotidSequences
    extends java.lang.Object
    This class represents a pair of nucleic acid sequences. It encodes and decodes them, recognizes patterns and provides general purpose sequence manipulation methods. The instance variables are : ArrayList duplex : an ArrayList containing the sorted BasePair objects. String sequence : the sequence (5'3') represented by a String. String complementary : the complementary sequence (3'5') represented by a String. NucleotidSequences rnaEquivalent : the NucleotidSequences object which represents this NucleotidSequences object with RNA sequences NucleotidSequences dnaEquivalent : the NucleotidSequences object which represents this NucleotidSequences object with DNA sequences HashMap modifiedAcidNames : a Map which makes a link between the encoded specific nucleic acid in the String and the matching SpecificAcidNames enum value.
    • Constructor Summary

      Constructors 
      Modifier Constructor and Description
      protected NucleotidSequences(java.lang.String hybridizationType, NucleotidSequences sequences)
      Creates a new NucleotidSequences object from a reference nucleotiDSequences object.
        NucleotidSequences(java.lang.String sequence, java.lang.String complementary)
      Creates a NucleotidSequences object from two String.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static NucleotidSequences buildSymetricSequences(java.lang.String seq1, java.lang.String seq2)
      creates a NucleotidSequences with two symmetric sequences String created from the seq1 String an seq2 String.
      double calculateNumberOfTerminal(java.lang.String base1, java.lang.String base2, int pos1, int pos2)
      calculates the number of base pairs (base1, base2) at the postions pos1 and pos2 in the duplex of NucleotidSequences.
      static boolean checkSequence(java.lang.String sequence)
      Checks if the String sequence is composed of nucleic acids known by MELTING.
      int computesInternalLoopLength(int pos1, int pos2)
      computes the number of nucleic acids in the internal loop between the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList of the NucleotidSequences object.
      double computesPercentGC()
      computes the percentage of GC base pairs in the duplex of NucleotidSequences.
      double computesPercentMismatching()
      Computes the percentage of mismatching base pairs in the duplex of NucleotidSequences.
      static java.lang.String convertToPyr_Pur(java.lang.String sequence)
      converts a sequence into a String composed of purine and pyrimidine.
      java.lang.String[] correctSequences(java.lang.String sequence, java.lang.String complementary)
      removes the unnecessary "-" in the String sequence and complementary of NucleotidSequences.
      static java.lang.String[] decodeSequences(java.lang.String sequence, java.lang.String complementary)
      decodes the String sequence and complementary of NucleotidSequences.
      java.lang.String[] encodeSequences(java.lang.String sequence, java.lang.String complementary)
      encodes the String sequence and complementary of the NucleotidSequences object.
      java.lang.String getComplementary()
      This method is called to get the encoded complementary String of NucleotidSequences.
      java.lang.String getComplementary(int pos1, int pos2)
      This method is called to get a substring between two positions of the complementary String.
      java.lang.String getComplementary(int pos1, int pos2, java.lang.String hybridizationType)
      This method is called to get a substring of the complementary String between the positions pos1 and pos2 in the duplex.
      java.lang.String getComplementaryNNPair(int pos)
      to get the two nucleic acids which are from the complementary sequence (3'5') in the Crick's pair at the position "pos" in the duplex.
      java.lang.String getComplementaryNNPairUnlocked(int pos)
      to get the two unlocked nucleic acids which are from the complementary sequence (3'5') in the Crick's pair at the position "pos" in the duplex.
      static java.lang.String getComplementarySequence(java.lang.String sequence, java.lang.String hybridization)
      This method is called when we want to get the complementary of NucleotidSequences with the type of hybridization "hybridization".
      java.lang.String getComplementaryTo(java.lang.String sequence, int pos1, int pos2)
      This method is called to get the complementary sequence to the sequence String between the positions pos1 and pos2.
      static java.lang.String getDanglingSens(java.lang.String seq1, java.lang.String seq2)
      this method is called to get the sens of the dangling end for the sequences seq1 and seq2
      java.util.ArrayList<BasePair> getDuplex()
      This method is called to get the duplex of NucleotidSequences.
      static java.util.ArrayList<BasePair> getDuplexFrom(java.lang.String sequence, java.lang.String complementary)
      This method is called to get the duplex of NucleotidSequences.
      int getDuplexLength()
      This method is called to get the length of the ArrayList duplex of NucleotidSequences.
      NucleotidSequences getEquivalentSequences(java.lang.String hybridizationType)
      This method is called when the same NucleotidSequences is required but with the sequences converted in the new hybridization type "hybridizationType"
      java.lang.String getInternalLoopType(int pos1, int pos2)
      gives the type of the internal loop at the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList of the NucleotidSequences object.
      static java.lang.String getInversedSequence(java.lang.String sequence)
      creates the inverse String of the sequence
      java.lang.String[] getLoopFistMismatch(int pos1)
      This method is called to get the first mismatch of the internal loop at the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList of the NucleotidSequences object.
      SpecificAcidNames getModifiedAcidName(BasePair pair)
      This method is called to get the name of a specific nucleic acid in the base pair (BasePair object).
      static java.util.HashMap<java.lang.String,SpecificAcidNames> getModifiedAcidNames()
      This method is called to get the modifiedAcidNames of NucleotidSequences.
      java.lang.String[] getNNPairWithoutHydroxyA(int pos)
      to get the two nucleic acids from each sequence in the Crick's pair at the position "pos" in the duplex.
      double getNumberTerminal5TA(int pos1, int pos2)
      calculates the number of terminal 5'T3'A in the subduplex between pos1 and pos2
      java.lang.String getSequence()
      This method is called to get the encoded sequence String of NucleotidSequences.
      java.lang.String getSequence(int pos1, int pos2)
      This method is called to get a substring between two positions of the sequence String.
      java.lang.String getSequence(int pos1, int pos2, java.lang.String hybridizationType)
      This method is called to get a substring of the sequence String between the positions pos1 and pos2 in the duplex.
      java.lang.String getSequenceContaining(java.lang.String pattern, int pos1, int pos2)
      this method is called to get the String sequence or complementary of NucleotidSequences.
      java.lang.String getSequenceNNPair(int pos)
      to get the two nucleic acids which are from the sequence (5'3') in the Crick's pair at the position "pos" in the duplex.
      java.lang.String getSequenceNNPairUnlocked(int pos)
      to get the two unlocked nucleic acids which are from the sequence (5'3') in the Crick's pair at the position "pos" in the duplex.
      java.lang.String getSequenceSens(java.lang.String sequence, int pos1, int pos2)
      To get the orientation of the subsequence sequence.
      java.lang.String[] getSingleBulgeNeighbors(int pos1)
      This method is called to get the base pairs adjacent to the single bulge loop (unpaired nucleic acid) at the position pos1 in the duplex ArrayList
      static void initialiseModifiedAcidHashmap()
      initialises the modifiedAcidNames of NucleotidSequences.
      boolean isAPyrimidineInThePosition(int pos)
      to check if there is at least one pyrimidine in the base pair at the position pos of the duplex ArrayList.
      boolean isAsymetricInternalLoop(int pos1, int pos2)
      to check if the internal loop between the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList is asymetric.
      boolean isBasePair(java.lang.String base1, java.lang.String base2, int pos)
      To check if the base pair at the position pos in the duplex is (base1, base2) or (base2, base1).
      boolean isBulgeLoop(int pos1, int pos2)
      to check if the pattern between the positions pos1 and pos2 in the duplex is a single or long bulge loop.
      boolean isCNGPattern(int pos1, int pos2)
      to check if the pattern between the positions pos1 and pos2 in the duplex is a CNG repeat pattern.
      boolean isDanglingEnd(int pos1, int pos2)
      to check if there is at least one dangling end between the positions pos1 and pos2 in the duplex.
      boolean isGUSequences(int pos1, int pos2)
      to check if the pattern between the positions pos1 and pos2 in the duplex is only composed of GU base pairs.
      boolean isMismatch(int pos1, int pos2)
      to check if the pattern between the positions pos1 and pos2 in the duplex is a single mismatch, tandem mismatch or internal loop.
      boolean isMismatchPair(int pos)
      to check if the base pair at the position pos in the duplex is a mismatch.
      boolean isNoGapInSequence(int pos1, int pos2)
      to chack if there is no gap (an unpaired nucleic acid) in the duplex between theb positions pos1 and pos2
      boolean isOneGCBasePair()
      To check if there is at least one GC base pair in the duplex of NucleotidSequences.
      boolean isPerfectMatchSequence(int pos1, int pos2)
      to check to check if the sequences between the positions pos1 and pos2 in the duplex are perfectly matching sequences.
      boolean isRegisteredNucleicAcid(int pos)
      to check if the nucleic acids in the base pair at the position pos in the duplex are existing nucleic acids.
      static boolean isSelfComplementarySequence(java.lang.String sequence)
      To check if a sequence is self complementary.
      boolean isSymmetric(int pos1, int pos2)
      To check if the String sequence and String complementary are symmetric between the positions pos1 and pos2 in the duplex ArrayList of the NucleotidSequences object.
      boolean isTandemMismatchDeltaPPenaltyNecessary(int pos)
      to check if there is an AG or GA base pair adjacent to an UC or CU base pair or a CC base pair adjacent to an AA base pair.
      boolean isTandemMismatchGGPenaltyNecessary(int pos)
      To check if there is a GG base pair adjacent to a AA base pair or a base pair containing a pyrimidine ("C", "T" or "U").
      int[] removeTerminalUnpairedNucleotides()
      find the real starting and ending positions of the duplex.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • NucleotidSequences

        public NucleotidSequences(java.lang.String sequence,
                          java.lang.String complementary)
        Creates a NucleotidSequences object from two String.
        Parameters:
        sequence - : the sequence (5'3')
        complementary - : the complementary sequence (3'5')
      • NucleotidSequences

        protected NucleotidSequences(java.lang.String hybridizationType,
                          NucleotidSequences sequences)
        Creates a new NucleotidSequences object from a reference nucleotiDSequences object. The sequences are converted in the hybridization type "hybridization type". the rnaEquivalent or dnaEquivalent object of the reference NucleotidSequences object are initialised.
        Parameters:
        hybridizationType - : hybridization type of the duplex.
        sequences - : the reference nucleotidSequences object.
    • Method Detail

      • getEquivalentSequences

        public NucleotidSequences getEquivalentSequences(java.lang.String hybridizationType)
        This method is called when the same NucleotidSequences is required but with the sequences converted in the new hybridization type "hybridizationType"
        Parameters:
        hybridizationType - : the new hybridization type of the sequences
        Returns:
        the initialised object rnaEquivalent if the hybridization type is "rna" or the initialised object dnaEquivalent if the hybridization type is "dna". If the String hybridization is neither "dna" nor "rna", a SequenceException is thrown.
      • encodeSequences

        public java.lang.String[] encodeSequences(java.lang.String sequence,
                                         java.lang.String complementary)
        encodes the String sequence and complementary of the NucleotidSequences object.
        Parameters:
        sequence - : the sequence (5'3')
        complementary - : the complementary sequence (3'5')
        Returns:
        a String [] which contains the encoded String sequence and complementary of NucleotidSequences.
      • correctSequences

        public java.lang.String[] correctSequences(java.lang.String sequence,
                                          java.lang.String complementary)
        removes the unnecessary "-" in the String sequence and complementary of NucleotidSequences.
        Parameters:
        sequence - : the sequence (5'3')
        complementary - : the complementary sequence (3'5')
        Returns:
        a String [] which contains the String sequence and complementary without unnecessary gaps ("-")
      • getComplementaryTo

        public java.lang.String getComplementaryTo(java.lang.String sequence,
                                          int pos1,
                                          int pos2)
        This method is called to get the complementary sequence to the sequence String between the positions pos1 and pos2.
        Parameters:
        sequence - : substring of one of the sequences (sequence 5'3' or the complementary 3'5')
        pos1 - : starting position of the subsequence in the duplex
        pos2 - : ending position of the subsequence in the duplex
        Returns:
        the substring between pos1 and pos2 which is the complementary to the sequence String. If the sequence String is neither a substring of the sequence of NucleotidSequences., nor a substring of the complementary of NucleotidSequences., a SequenceException is thrown.
      • getSequenceContaining

        public java.lang.String getSequenceContaining(java.lang.String pattern,
                                             int pos1,
                                             int pos2)
        this method is called to get the String sequence or complementary of NucleotidSequences. which contains the pattern "pattern".
        Parameters:
        pattern -
        pos1 - : starting position of the pattern in the duplex
        pos2 - : ending position of the pattern in the duplex
        Returns:
        the complementary String or the sequence String, depending on which of them contains the pattern "pattern" between the positions pos1 and pos2. It returns null if neither the sequence String, nor the complementary String contains the pattern "pattern" between pos1 and pos2.
      • isCNGPattern

        public boolean isCNGPattern(int pos1,
                           int pos2)
        to check if the pattern between the positions pos1 and pos2 in the duplex is a CNG repeat pattern. A CNG repeat pattern is when the total sequence String is G(CNG)xC where N is a mismatch (N,N) and x is the number of CNG repeats in the sequence String.
        Parameters:
        pos1 - : starting position of the pattern in the duplex
        pos2 - : ending position of the pattern in the duplex
        Returns:
        true if the pattern between the positions pos1 and pos2 in the duplex is a CNG repeat pattern.
      • isPerfectMatchSequence

        public boolean isPerfectMatchSequence(int pos1,
                                     int pos2)
        to check to check if the sequences between the positions pos1 and pos2 in the duplex are perfectly matching sequences. Two sequences are perfectly matching sequences when all the nucleic acids of each strand are paired with their complementary base pair.
        Parameters:
        pos1 - : starting position of the pattern in the duplex
        pos2 - : ending position of the pattern in the duplex
        Returns:
        true if the sequences between the positions pos1 and pos2 are perfectly matching sequences.
      • isDanglingEnd

        public boolean isDanglingEnd(int pos1,
                            int pos2)
        to check if there is at least one dangling end between the positions pos1 and pos2 in the duplex. A dangling end is when a terminal nucleic acid is un paired.
        Parameters:
        pos1 - : starting position of the pattern in the duplex
        pos2 - : ending position of the pattern in the duplex
        Returns:
        true if there is at least one dangling end between the positions pos1 and pos2 in the duplex
      • isGUSequences

        public boolean isGUSequences(int pos1,
                            int pos2)
        to check if the pattern between the positions pos1 and pos2 in the duplex is only composed of GU base pairs.
        Parameters:
        pos1 - : starting position of the pattern in the duplex
        pos2 - : ending position of the pattern in the duplex
        Returns:
        true if the pattern between the positions pos1 and pos2 in the duplex is only composed of GU base pairs.
      • isMismatchPair

        public boolean isMismatchPair(int pos)
        to check if the base pair at the position pos in the duplex is a mismatch. A mismatch is when the bases int the base pair (A, T, G, C or U) are not complementary base pairs.
        Parameters:
        pos - : the position of the base pair to test in the duplex ArrayList
        Returns:
        true if the base pair at the positions pos in the duplex is a mismatch.
      • isMismatch

        public boolean isMismatch(int pos1,
                         int pos2)
        to check if the pattern between the positions pos1 and pos2 in the duplex is a single mismatch, tandem mismatch or internal loop. There is an internal loop when all the base pairs in the duplex are not complementary. if there are gaps in the sequences, if no one of the sequences is only composed of gaps (-) between the positions pos1 and pos2 in the duplex, there is also an internal loop (but asymmetric).
        Parameters:
        pos1 - : starting position of the pattern in the duplex
        pos2 - : ending position of the pattern in the duplex
        Returns:
        true if the pattern between the positions pos1 and pos2 in the duplex is a single mismatch, a tandem mismatch or an internal loop. Ex : (A, G) is a single mismatch (AC, CC) is a tandem mismatch (ACGTGC, CCTCAT) is a symmetric internal loop (ACGTGC, CC-CAT) is an asymmetric internal loop
      • isBulgeLoop

        public boolean isBulgeLoop(int pos1,
                          int pos2)
        to check if the pattern between the positions pos1 and pos2 in the duplex is a single or long bulge loop. There is an bulge loop when one of the strands is only composed of gaps (-) between the positions pos1 and pos2 int the duplex.
        Parameters:
        pos1 - : starting position of the pattern in the duplex
        pos2 - : ending position of the pattern in the duplex
        Returns:
        true if the pattern between the positions pos1 and pos2 in the duplex is a single or long bulge loop. Ex : (T, -) is a single bulge loop (this base pair is not a terminal base pair, otherwise it is a dangling end) (ACT, ---) is a long bulge loop
      • isRegisteredNucleicAcid

        public boolean isRegisteredNucleicAcid(int pos)
        to check if the nucleic acids in the base pair at the position pos in the duplex are existing nucleic acids. (exist in the existingNucleicAcids of BasePair)
        Parameters:
        pos - : position of the nucleic acid in the duplex
        Returns:
        true if the two nucleic acids are known by MELTING.
      • getModifiedAcidName

        public SpecificAcidNames getModifiedAcidName(BasePair pair)
        This method is called to get the name of a specific nucleic acid in the base pair (BasePair object).
        Parameters:
        pair -
        Returns:
        the SpecificAcidNames enum which represents the name of the specific nucleic acid in the base pair.
      • isAPyrimidineInThePosition

        public boolean isAPyrimidineInThePosition(int pos)
        to check if there is at least one pyrimidine in the base pair at the position pos of the duplex ArrayList.
        Parameters:
        pos - : position of the base pair in the duplex
        Returns:
        true if the TopAcid String is a pyrimidine ("C", "T" or "U") or if the BottomAcid String is a pyrimidine.
      • isTandemMismatchGGPenaltyNecessary

        public boolean isTandemMismatchGGPenaltyNecessary(int pos)
        To check if there is a GG base pair adjacent to a AA base pair or a base pair containing a pyrimidine ("C", "T" or "U").
        Parameters:
        pos - : position of the Crick' pair in the duplex
        Returns:
        true if there is a GG base pair adjacent to a AA base pair or a base pair containing a pyrimidine ("C", "T" or "U").
      • isTandemMismatchDeltaPPenaltyNecessary

        public boolean isTandemMismatchDeltaPPenaltyNecessary(int pos)
        to check if there is an AG or GA base pair adjacent to an UC or CU base pair or a CC base pair adjacent to an AA base pair.
        Parameters:
        pos - : positions of the Crick's pair in the duplex
        Returns:
        true if there is an AG or GA base pair adjacent to an UC or CU base pair or a CC base pair adjacent to an AA base pair.
      • isNoGapInSequence

        public boolean isNoGapInSequence(int pos1,
                                int pos2)
        to chack if there is no gap (an unpaired nucleic acid) in the duplex between theb positions pos1 and pos2
        Parameters:
        pos1 - : starting position of the subsequence in the duplex
        pos2 - : ending position of the subsequence in the duplex
        Returns:
        false if one of the sequences composing the duplex contains at least one gap ("-") between the positions pos1 and pos2
      • isSymmetric

        public boolean isSymmetric(int pos1,
                          int pos2)
        To check if the String sequence and String complementary are symmetric between the positions pos1 and pos2 in the duplex ArrayList of the NucleotidSequences object. The two sequences are symmetric if the inverse of one of them is equal to the other.
        Parameters:
        pos1 - : starting position of the subduplex in the duplex ArrayList of NucleotidSequences object.
        pos2 - : ending position of the subduplex in the duplex ArrayList of NucleotidSequences object.
        Returns:
        true if the String sequence and the String complementary are symmetric between the positions pos1 and pos2 in the duplex.
      • getInternalLoopType

        public java.lang.String getInternalLoopType(int pos1,
                                           int pos2)
        gives the type of the internal loop at the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList of the NucleotidSequences object.
        Parameters:
        pos1 - : position preceding the starting position of the internal loop
        pos2 - : position following the ending position of the internal loop
        Returns:
        String type of the internal loop at the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList. The type of the internal loop is determined by the number of nucleic acids from the sequence String which are included in the internaql loop and the number of nucleic acids from the complementary String which are included in the internaql loop Ex of type of internal loop : "1x2", "2x3", "4x4", ....
      • getLoopFistMismatch

        public java.lang.String[] getLoopFistMismatch(int pos1)
        This method is called to get the first mismatch of the internal loop at the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList of the NucleotidSequences object.
        Parameters:
        pos1 - : the position preceding the internal loop.
        Returns:
        String [] containing the first Crick's pair of the internal loop at the positions pos1 + 1 and pos2 - 1. The nucleic acids in the first base pair of the crick's pair are converted into purine or pyrimidine. this returned String [] contains the nucleic acids from the sequence String (5'3') and the nucleic acids from the complementary String (3'5'). Ex : internal loop : (ATTGCC, TGCGCG) The first Crick's pair in the loop : (AT, TG) The first msimatch in the loop : (T, G) String [] first mismatch => {RT, YG}
      • getSingleBulgeNeighbors

        public java.lang.String[] getSingleBulgeNeighbors(int pos1)
        This method is called to get the base pairs adjacent to the single bulge loop (unpaired nucleic acid) at the position pos1 in the duplex ArrayList
        Parameters:
        pos1 - : position preceding the unpaired nucleic acid in the single bulge loop.
        Returns:
        String [] containing the nucleic acids adjacent to the bulge loop from the sequence String (5'3') and the nucleic acids adjacent to the bulge loop from the complementary String (5'3')
      • isAsymetricInternalLoop

        public boolean isAsymetricInternalLoop(int pos1,
                                      int pos2)
        to check if the internal loop between the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList is asymetric. An internal loop is asymetric if one of the strands contains gap(s).
        Parameters:
        pos1 - : position preceding the starting position of the internal loop
        pos2 - : position following the ending position of the internal loop
        Returns:
        true if the internal loop between the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList is asymetric.
      • getSequence

        public java.lang.String getSequence(int pos1,
                                   int pos2,
                                   java.lang.String hybridizationType)
        This method is called to get a substring of the sequence String between the positions pos1 and pos2 in the duplex. This substring is converted in the type precised by the hybridizationType String.
        Parameters:
        pos1 - : starting position of the subsequence
        pos2 - : ending position of the subsequence
        hybridizationType - : type of sequence ("dna" or "rna")
        Returns:
        substring of the sequence String between pos1 and pos2 in the new type precised by the hybridizationType String
      • getComplementary

        public java.lang.String getComplementary(int pos1,
                                        int pos2,
                                        java.lang.String hybridizationType)
        This method is called to get a substring of the complementary String between the positions pos1 and pos2 in the duplex. This substring is converted in the type precised by the hybridizationType String.
        Parameters:
        pos1 - : starting position of the subsequence
        pos2 - : ending position of the subsequence
        hybridizationType - : type of sequence ("dna" or "rna")
        Returns:
        substring of the complementary String between pos1 and pos2 in the new type precised by the hybridizationType String
      • computesInternalLoopLength

        public int computesInternalLoopLength(int pos1,
                                     int pos2)
        computes the number of nucleic acids in the internal loop between the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList of the NucleotidSequences object.
        Parameters:
        pos1 - : position preceding the starting position of the internal loop
        pos2 - : position following the ending position of the internal loop
        Returns:
        int number nucleic acids in the internal loop at the positions pos1 + 1 : pos2 - 1 in the duplex ArrayList.
      • getDuplex

        public java.util.ArrayList<BasePair> getDuplex()
        This method is called to get the duplex of NucleotidSequences.
        Returns:
        the duplex ArrayList containing BasePair objects.
      • getSequenceSens

        public java.lang.String getSequenceSens(java.lang.String sequence,
                                       int pos1,
                                       int pos2)
        To get the orientation of the subsequence sequence.
        Parameters:
        sequence - : a substring of sequence String or complementary String.
        pos1 - : the starting position of the substring in the sequence String or complementary String
        pos2 - : the ending position of the substring in the sequence String or complementary String
        Returns:
        String "5'3'" if the substring sequence is a substring of the sequence (5'3') or String "3'5'" if the substring sequence is a substring of the complementary sequence (3'5'). If the substring is neither a substring of the sequence, nor a substring of the complementary sequence a SequenceException is thrown.
      • computesPercentGC

        public double computesPercentGC()
        computes the percentage of GC base pairs in the duplex of NucleotidSequences.
        Returns:
        double percentage of GC base pairs in the duplex.
      • computesPercentMismatching

        public double computesPercentMismatching()
        Computes the percentage of mismatching base pairs in the duplex of NucleotidSequences.
        Returns:
        double percentage of mismatching base pairs in the duplex
      • isOneGCBasePair

        public boolean isOneGCBasePair()
        To check if there is at least one GC base pair in the duplex of NucleotidSequences.
        Returns:
        true if at least one GC base pair exists in the duplex.
      • getDuplexLength

        public int getDuplexLength()
        This method is called to get the length of the ArrayList duplex of NucleotidSequences.
        Returns:
        int length which represents the length of the nucleic acid duplex.
      • getSequence

        public java.lang.String getSequence()
        This method is called to get the encoded sequence String of NucleotidSequences.
        Returns:
        String sequence of NucleotidSequences.
      • getComplementary

        public java.lang.String getComplementary()
        This method is called to get the encoded complementary String of NucleotidSequences.
        Returns:
        String complementary of NucleotidSequences.
      • getSequence

        public java.lang.String getSequence(int pos1,
                                   int pos2)
        This method is called to get a substring between two positions of the sequence String.
        Parameters:
        pos1 - : starting position of the subsequence
        pos2 - : ending position of the subsequence
        Returns:
        the sequence substring between pos1 and pos2. If pos1 and pos2 are out of the duplex length range, a SequenceException is thrown.
      • getComplementary

        public java.lang.String getComplementary(int pos1,
                                        int pos2)
        This method is called to get a substring between two positions of the complementary String.
        Parameters:
        pos1 - : starting position of the subsequence
        pos2 - : ending position of the subsequence
        Returns:
        the complementary substring between pos1 and pos2. If pos1 and pos2 are out of the duplex length range, a SequenceException is thrown.
      • getSequenceNNPair

        public java.lang.String getSequenceNNPair(int pos)
        to get the two nucleic acids which are from the sequence (5'3') in the Crick's pair at the position "pos" in the duplex.
        Parameters:
        pos - : position of the crick's pair in the duplex.
        Returns:
        a substring of the sequence String which represents the nucleic acids from the sequence (5'3') in the crick'base pair at the position pos.
      • getComplementaryNNPair

        public java.lang.String getComplementaryNNPair(int pos)
        to get the two nucleic acids which are from the complementary sequence (3'5') in the Crick's pair at the position "pos" in the duplex.
        Parameters:
        pos - : position of the crick's pair in the duplex.
        Returns:
        a substring of the complementary String which represents the nucleic acids from the complementary sequence (3'5') in the crick'base pair at the position pos.
      • getSequenceNNPairUnlocked

        public java.lang.String getSequenceNNPairUnlocked(int pos)
        to get the two unlocked nucleic acids which are from the sequence (5'3') in the Crick's pair at the position "pos" in the duplex.
        Parameters:
        pos - : position of the crick's pair in the duplex.
        Returns:
        a substring of the sequence String which represents the unlocked nucleic acids from the sequence (5'3') in the crick'base pair at the position pos.
      • getComplementaryNNPairUnlocked

        public java.lang.String getComplementaryNNPairUnlocked(int pos)
        to get the two unlocked nucleic acids which are from the complementary sequence (3'5') in the Crick's pair at the position "pos" in the duplex.
        Parameters:
        pos - : position of the crick's pair in the duplex.
        Returns:
        a substring of the complementary String which represents the unlocked nucleic acids from the complementary sequence (3'5') in the crick'base pair at the position pos.
      • getNNPairWithoutHydroxyA

        public java.lang.String[] getNNPairWithoutHydroxyA(int pos)
        to get the two nucleic acids from each sequence in the Crick's pair at the position "pos" in the duplex. we convert the hydroxyadenine (A*) into an adenine (A).
        Parameters:
        pos - : position of the crick's pair in the duplex.
        Returns:
        a String [] containing the substrings which represent the nucleic acids from each sequence in the crick'base pair at the position pos. The hydroxyadenine is replaced by an adenine.
      • calculateNumberOfTerminal

        public double calculateNumberOfTerminal(java.lang.String base1,
                                       java.lang.String base2,
                                       int pos1,
                                       int pos2)
        calculates the number of base pairs (base1, base2) at the postions pos1 and pos2 in the duplex of NucleotidSequences.
        Parameters:
        base1 -
        base2 -
        pos1 - : starting position of the subsequence in the duplex of NucleotidSequences.
        pos2 - : ending position of the subsequence in the duplex of NucleotidSequences.
        Returns:
        int number of base pairs (base1, base2) at the postions pos1 and pos2 in the duplex of NucleotidSequences.
      • getNumberTerminal5TA

        public double getNumberTerminal5TA(int pos1,
                                  int pos2)
        calculates the number of terminal 5'T3'A in the subduplex between pos1 and pos2
        Parameters:
        pos1 - : starting position of the subsequence in the duplex of NucleotidSequences.
        pos2 - : ending position of the subsequence in the duplex of NucleotidSequences.
        Returns:
        int number of terminal 5'T3'A in the subduplex between pos1 and pos2. 5'A/3'T means that at the position pos1, the base pair is (T,A) and at the position pos2, the base pair is (A,T).
      • removeTerminalUnpairedNucleotides

        public int[] removeTerminalUnpairedNucleotides()
        find the real starting and ending positions of the duplex. The real starting and ending positions of the duplex are the first and last positions in the duplex where the nucleic acids are paired.
        Returns:
        int [] containing the first and last positions in the duplex where the nucleic acids are paired.
      • isBasePair

        public boolean isBasePair(java.lang.String base1,
                         java.lang.String base2,
                         int pos)
        To check if the base pair at the position pos in the duplex is (base1, base2) or (base2, base1).
        Parameters:
        base1 -
        base2 -
        pos - : position of the base pair in the duplex
        Returns:
        true if the tuple (TopAcid, BottomAcid) of BasePair at the position pos in the duplex ArrayList is (base1, base2) or (base2, base1).
      • getDuplexFrom

        public static java.util.ArrayList<BasePair> getDuplexFrom(java.lang.String sequence,
                                                  java.lang.String complementary)
        This method is called to get the duplex of NucleotidSequences.
        Parameters:
        sequence - : sequence (5'3')
        complementary - : complementary sequence (3'5')
        Returns:
        the duplex of NucleotidSequences.
      • decodeSequences

        public static java.lang.String[] decodeSequences(java.lang.String sequence,
                                         java.lang.String complementary)
        decodes the String sequence and complementary of NucleotidSequences.
        Parameters:
        sequence - : sequence (5'3')
        complementary - : complementary sequence (3'5')
        Returns:
        a String [] object containing the decoded String sequence and complementary of NucleotidSequences.
      • buildSymetricSequences

        public static NucleotidSequences buildSymetricSequences(java.lang.String seq1,
                                                java.lang.String seq2)
        creates a NucleotidSequences with two symmetric sequences String created from the seq1 String an seq2 String.
        Parameters:
        seq1 - : sequence (5'3')
        seq2 - : complementary sequence (3'5')
        Returns:
        NucleotidSequences whith the sequence String symmetric to the complementary String.
      • getInversedSequence

        public static java.lang.String getInversedSequence(java.lang.String sequence)
        creates the inverse String of the sequence
        Parameters:
        sequence - to inverse
        Returns:
        String which is the inverse of the sequence
      • isSelfComplementarySequence

        public static boolean isSelfComplementarySequence(java.lang.String sequence)
        To check if a sequence is self complementary. A self complementary sequence is a sequence which can get bound or hybridized to itself.
        Parameters:
        sequence -
        Returns:
        true if the sequence is self complementary.
      • convertToPyr_Pur

        public static java.lang.String convertToPyr_Pur(java.lang.String sequence)
        converts a sequence into a String composed of purine and pyrimidine. A and G are purines (represented by "R" in the new sequence String), C, T and U are pyrimidines (represented by "Y" in the new sequence String)
        Parameters:
        sequence - to convert in purine-pyrimidine sequence.
        Returns:
        the new sequence converted into a String composed of purines ("R") and pyrimidines ("Y"). If the sequence String is not only composed of - (gap), A, T, U, G and C, a SequenceExceptions is thrown.
      • getModifiedAcidNames

        public static java.util.HashMap<java.lang.String,SpecificAcidNames> getModifiedAcidNames()
        This method is called to get the modifiedAcidNames of NucleotidSequences.
        Returns:
        the public static modifiedAcidNames of NucleotidSequences.
      • initialiseModifiedAcidHashmap

        public static void initialiseModifiedAcidHashmap()
        initialises the modifiedAcidNames of NucleotidSequences.
      • getComplementarySequence

        public static java.lang.String getComplementarySequence(java.lang.String sequence,
                                                java.lang.String hybridization)
        This method is called when we want to get the complementary of NucleotidSequences with the type of hybridization "hybridization".
        Parameters:
        sequence -
        hybridization - : type of hybridization
        Returns:
        String which represents the complementary sequence (3'5') with the specified nature.(rna, dna)
      • checkSequence

        public static boolean checkSequence(java.lang.String sequence)
        Checks if the String sequence is composed of nucleic acids known by MELTING.
        Parameters:
        sequence -
        Returns:
        false if one of the nucleic acids is not known by MELTING. (not registered in the ArrayList existingNucleicAcids of the BasePair class). If the length of the sequence String is 0, a SequenceException is thrown.
      • getDanglingSens

        public static java.lang.String getDanglingSens(java.lang.String seq1,
                                       java.lang.String seq2)
        this method is called to get the sens of the dangling end for the sequences seq1 and seq2
        Parameters:
        seq1 - : String terminal pattern of the sequence (5'3')
        seq2 - : String terminal pattern of the complementary sequence (3'5')
        Returns:
        String "5" if the dangling end (the unpaired nucleic acid) is a 5' dangling end and String "3" if the dangling end is a 3' dangling end. If both seq1 and seq2 contain "-", or if neither the sequence seq1 nor the sequence seq2 contains dangling ends (or gaps for the complementary sequence), a SequenceException is thrown.
MELTING5.2.0/javadoc/melting/sequences/BasePair.html0000644000175000017500000005277712371207646021517 0ustar marinemarine BasePair
melting.sequences

Class BasePair

  • java.lang.Object
    • melting.sequences.BasePair


  • public class BasePair
    extends java.lang.Object
    This class represents a base pair of nucleic acids. The instance variables are : int position : the position of the base pair in the sequence. String topAcid : the nucleic acid from the sequence (5'3'). String bottomAcid : the nucleic acid from the complementary sequence (3'5'). private static ArrayList existingNucleicAcids : the list registering all the possible nucleic acids known by MELTING.
    • Constructor Summary

      Constructors 
      Constructor and Description
      BasePair(int pos)
      To create a BasePair, we need to give the position in the sequence where starts the String TopAcid or BottomAcid.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      java.lang.String getBottomAcid()
      This method is called to get the nucleic acid "BottomAcid" of BasePair..
      static java.util.ArrayList<java.lang.String> getExistingNucleicAcids()
      This method is called to get the existingNucleicAcids of BasePair.
      int getLengthAcid()
      This method is called to get the length of the nucleic acid.
      int getPosition()
      This method is called to get the position of BasePair in the duplex.
      java.lang.String getTopAcid()
      This method is called to get the nucleic acid "TopAcid" of BasePair.
      static void initialiseNucleicAcidList()
      initialises the existingNucleicAcids of BasePair.
      boolean isBasePairEqualTo(java.lang.String base1, java.lang.String base2)
      Check if the two nucleic acids of the base pair are (base1, base2) or (base2, base1).
      boolean isBasePairStrictlyEqualTo(java.lang.String base1, java.lang.String base2)
      Check if the two nucleic acids of the base pair are (base1, base2).
      boolean isBottomBasePyrimidine()
      Check if the nucleic acid represented by BottomAcid is a pyrimidine.
      boolean isComplementaryBasePair()
      To check if the two nucleic acids in the base pair are complementary.
      boolean isComplementaryLockedPair()
      To check if the two nucleic acids in the base pair are complementary when one of them is a locked nucleic acid.
      boolean isFrequentNucleicAcidTopBase()
      Check if the Nucleic acid TopAcid is a frequent nucleic acid.
      boolean isTopBasePyrimidine()
      Check if the nucleic acid represented by TopAcid is a pyrimidine.
      boolean isUnpaired()
      To check if the nucleic acids in the base pair are paired.
      boolean isWatsonCrickBottomBase()
      Check if the Nucleic acid BottomAcid is a frequent nucleic acid.
      void setBottomAcid(java.lang.String bottomAcid)
      To change the BottomAcid Value of BasePair.
      void setTopAcid(java.lang.String topAcid)
      To change the TopAcid Value of BasePair..
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • BasePair

        public BasePair(int pos)
        To create a BasePair, we need to give the position in the sequence where starts the String TopAcid or BottomAcid.
        Parameters:
        pos - : the position of the base pair in the sequence. It is the starting position of the String TopAcid or BottomAcid in the String sequence.
    • Method Detail

      • getTopAcid

        public java.lang.String getTopAcid()
        This method is called to get the nucleic acid "TopAcid" of BasePair.
        Returns:
        String TopAcid : The nucleic acid "TopAcid" of BasePair.. It represents the nucleic acid from the sequence (5'3').
      • setTopAcid

        public void setTopAcid(java.lang.String topAcid)
        To change the TopAcid Value of BasePair..
      • getBottomAcid

        public java.lang.String getBottomAcid()
        This method is called to get the nucleic acid "BottomAcid" of BasePair..
        Returns:
        String TopAcid : The nucleic acid "BottomAcid" of BasePair. It represents the nucleic acid from the complementary sequence (3'5').
      • setBottomAcid

        public void setBottomAcid(java.lang.String bottomAcid)
        To change the BottomAcid Value of BasePair.
      • isComplementaryBasePair

        public boolean isComplementaryBasePair()
        To check if the two nucleic acids in the base pair are complementary.
        Returns:
        true if the TopAcid and BottomAcid are complementary. There is complementarity if the two acids (TopAcid, BottomAcid) of the base pair are (A,T), (T,A), (A,U), (U,A), (C,G) or (G,C).
      • isComplementaryLockedPair

        public boolean isComplementaryLockedPair()
        To check if the two nucleic acids in the base pair are complementary when one of them is a locked nucleic acid.
        Returns:
        true if the TopAcid and BottomAcid are complementary. There is complementarity if the two acids (TopAcid, BottomAcid) of the base pair are (AL,T), (TL,A), (CL,G) or (GL,C).
      • isFrequentNucleicAcidTopBase

        public boolean isFrequentNucleicAcidTopBase()
        Check if the Nucleic acid TopAcid is a frequent nucleic acid.
        Returns:
        true if the TopAcid of BasePair is a frequent nucleic acid. A frequent nucleic acid is A, T, U, G or C.
      • isWatsonCrickBottomBase

        public boolean isWatsonCrickBottomBase()
        Check if the Nucleic acid BottomAcid is a frequent nucleic acid.
        Returns:
        true if the BottomAcid of BasePair is a frequent nucleic acid. A frequent nucleic acid is A, T, U, G or C.
      • isTopBasePyrimidine

        public boolean isTopBasePyrimidine()
        Check if the nucleic acid represented by TopAcid is a pyrimidine.
        Returns:
        true if the TopAcid of BasePair is a pyrimidine. C, T and U are pyrimidines.
      • isBottomBasePyrimidine

        public boolean isBottomBasePyrimidine()
        Check if the nucleic acid represented by BottomAcid is a pyrimidine.
        Returns:
        true if the BottomAcid of BasePair is a pyrimidine. C, T and U are pyrimidines.
      • isBasePairEqualTo

        public boolean isBasePairEqualTo(java.lang.String base1,
                                java.lang.String base2)
        Check if the two nucleic acids of the base pair are (base1, base2) or (base2, base1).
        Parameters:
        base1 - : first base (the nucleic acid is represented by a String)
        base2 - : second base (the nucleic acid is represented by a String)
        Returns:
        true if (TopAcid, BottomAcid) is equal to (base1, base2) or (base2, base1).
      • isBasePairStrictlyEqualTo

        public boolean isBasePairStrictlyEqualTo(java.lang.String base1,
                                        java.lang.String base2)
        Check if the two nucleic acids of the base pair are (base1, base2).
        Parameters:
        base1 - : first base (the nucleic acid is represented by a String)
        base2 - : second base (the nucleic acid is represented by a String)
        Returns:
        true if (TopAcid, BottomAcid) is strictly equal to (base1, base2).
      • getLengthAcid

        public int getLengthAcid()
        This method is called to get the length of the nucleic acid.
        Returns:
        int length : The maximum length between the TopAcid length and the BottomAcid length.
      • isUnpaired

        public boolean isUnpaired()
        To check if the nucleic acids in the base pair are paired.
        Returns:
        true if the nucleic acids in the base pair are paired. When a nucleic acid is unpaired, there is a gap in the duplex represented by "-". Consequently, the nucleic acids are paired in BasePair if TopAcid and bottomAcid are not equal to "-".
      • initialiseNucleicAcidList

        public static void initialiseNucleicAcidList()
        initialises the existingNucleicAcids of BasePair.
      • getExistingNucleicAcids

        public static java.util.ArrayList<java.lang.String> getExistingNucleicAcids()
        This method is called to get the existingNucleicAcids of BasePair.
        Returns:
        ArrayList existingNucleicAcids of BasePair.
      • getPosition

        public int getPosition()
        This method is called to get the position of BasePair in the duplex.
        Returns:
        int position of the BasePair object.
MELTING5.2.0/javadoc/melting/sequences/package-frame.html0000644000175000017500000000177312371207646022502 0ustar marinemarine melting.sequences

melting.sequences

MELTING5.2.0/javadoc/melting/sequences/package-tree.html0000644000175000017500000001123112371207646022335 0ustar marinemarine melting.sequences Class Hierarchy

Hierarchy For Package melting.sequences

Package Hierarchies:

Class Hierarchy

Enum Hierarchy

  • java.lang.Object
    • java.lang.Enum<E> (implements java.lang.Comparable<T>, java.io.Serializable)
MELTING5.2.0/javadoc/melting/sequences/package-use.html0000644000175000017500000004751712371207646022212 0ustar marinemarine Uses of Package melting.sequences (MELTING Java 5 API)

Uses of Package
melting.sequences

MELTING5.2.0/javadoc/melting/sequences/class-use/0000755000175000017500000000000012371207646021020 5ustar marinemarineMELTING5.2.0/javadoc/melting/sequences/class-use/NucleotidSequences.html0000644000175000017500000026304212371207646025517 0ustar marinemarine Uses of Class melting.sequences.NucleotidSequences (MELTING Java 5 API)

Uses of Class
melting.sequences.NucleotidSequences

MELTING5.2.0/javadoc/melting/sequences/class-use/BasePair.html0000644000175000017500000002003612371207646023375 0ustar marinemarine Uses of Class melting.sequences.BasePair (MELTING Java 5 API)

Uses of Class
melting.sequences.BasePair

MELTING5.2.0/javadoc/melting/sequences/class-use/SpecificAcidNames.html0000644000175000017500000002100512371207646025176 0ustar marinemarine Uses of Class melting.sequences.SpecificAcidNames (MELTING Java 5 API)

Uses of Class
melting.sequences.SpecificAcidNames

MELTING5.2.0/javadoc/melting/sequences/SpecificAcidNames.html0000644000175000017500000003030312371207646023300 0ustar marinemarine SpecificAcidNames
melting.sequences

Enum SpecificAcidNames

  • java.lang.Object
  • All Implemented Interfaces:
    java.io.Serializable, java.lang.Comparable<SpecificAcidNames>


    public enum SpecificAcidNames
    extends java.lang.Enum<SpecificAcidNames>
    This enum represents the name of the specific or modified nucleic acid, which can be inosine, locked nucleic acid, hydroxyadenine and azobenzene
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static SpecificAcidNames valueOf(java.lang.String name)
      Returns the enum constant of this type with the specified name.
      static SpecificAcidNames[] values()
      Returns an array containing the constants of this enum type, in the order they are declared.
      • Methods inherited from class java.lang.Enum

        clone, compareTo, equals, finalize, getDeclaringClass, hashCode, name, ordinal, toString, valueOf
      • Methods inherited from class java.lang.Object

        getClass, notify, notifyAll, wait, wait, wait
    • Method Detail

      • values

        public static SpecificAcidNames[] values()
        Returns an array containing the constants of this enum type, in the order they are declared. This method may be used to iterate over the constants as follows:
        for (SpecificAcidNames c : SpecificAcidNames.values())
            System.out.println(c);
        
        Returns:
        an array containing the constants of this enum type, in the order they are declared
      • valueOf

        public static SpecificAcidNames valueOf(java.lang.String name)
        Returns the enum constant of this type with the specified name. The string must match exactly an identifier used to declare an enum constant in this type. (Extraneous whitespace characters are not permitted.)
        Parameters:
        name - the name of the enum constant to be returned.
        Returns:
        the enum constant with the specified name
        Throws:
        java.lang.IllegalArgumentException - if this enum type has no constant with the specified name
        java.lang.NullPointerException - if the argument is null
MELTING5.2.0/javadoc/melting/sequences/package-summary.html0000644000175000017500000001251012371207646023074 0ustar marinemarine melting.sequences

Package melting.sequences

  • Class Summary 
    Class Description
    BasePair
    This class represents a base pair of nucleic acids.
    NucleotidSequences
    This class represents a pair of nucleic acid sequences.
  • Enum Summary 
    Enum Description
    SpecificAcidNames
    This enum represents the name of the specific or modified nucleic acid, which can be inosine, locked nucleic acid, hydroxyadenine and azobenzene
MELTING5.2.0/javadoc/melting/package-frame.html0000644000175000017500000000302112371207646020473 0ustar marinemarine melting

melting

MELTING5.2.0/javadoc/melting/ThermoResult.html0000644000175000017500000003604612371207646020462 0ustar marinemarine ThermoResult
melting

Class ThermoResult



  • public class ThermoResult
    extends Thermodynamics
    This class extends Thermodynamics. It represents the computed thermodynamic results of Melting It contains a Tm double and a salIndependentEntropy double value as instance variables in addition to the instance variables of the Thermodynamics class.
    • Constructor Summary

      Constructors 
      Constructor and Description
      ThermoResult(double enthalpy, double entropy, double Tm)
      creates a ThermoResult object initialised with the double enthalpy, double entropy and double Tm.
    • Constructor Detail

      • ThermoResult

        public ThermoResult(double enthalpy,
                    double entropy,
                    double Tm)
        creates a ThermoResult object initialised with the double enthalpy, double entropy and double Tm.
        Parameters:
        enthalpy - : the enthalpy value
        entropy - : the entropy value
        Tm - : the melting temperature
    • Method Detail

      • getTm

        public double getTm()
        This method is called to get the Tm of ThermoResult.
        Returns:
        double : the Tm of ThermoResult.
      • setTm

        public void setTm(double tm)
        This method is called to change the Tm of ThermoResult.
        Parameters:
        tm - : the new melting temperature
      • getSaltIndependentEntropy

        public double getSaltIndependentEntropy()
        This method is called to get the SaltIndependentEntropy of ThermoResult.
        Returns:
        double : the SaltIndependentEntropy of ThermoResult.
      • setSaltIndependentEntropy

        public void setSaltIndependentEntropy(double saltIndependentEntropy)
        This method is called to change the SaltIndependentEntropy of ThermoResult.
        Parameters:
        SaltIndependentEntropy - : the new salt independent concentration.
      • getCalculMethod

        public MeltingComputationMethod getCalculMethod()
        Gets the calculation method of the ThermoResult.
        Returns:
        the caluculation method.
      • setCalculMethod

        public void setCalculMethod(MeltingComputationMethod calculMethod)
        Changes the calculation method in the ThermoResult.
        Parameters:
        calculMethod - : the new calculation method.
      • getEnergyValueInJ

        public double getEnergyValueInJ(double energyValue)
        converts the energyValy double in cal/mol into an energy value in J/mol.
        Parameters:
        energyValue - : a thermodynamic energy value in cal/mol (enthalpy or entropy)
        Returns:
        a double representing the energy value in J/mol.
MELTING5.2.0/javadoc/melting/exceptions/0000755000175000017500000000000012371207646017307 5ustar marinemarineMELTING5.2.0/javadoc/melting/exceptions/OptionSyntaxError.html0000644000175000017500000002265212371207646023675 0ustar marinemarine OptionSyntaxError
melting.exceptions

Class OptionSyntaxError

  • java.lang.Object
    • java.lang.Throwable
      • java.lang.Exception
        • java.lang.RuntimeException
          • melting.exceptions.OptionSyntaxError
  • All Implemented Interfaces:
    java.io.Serializable


    public class OptionSyntaxError
    extends java.lang.RuntimeException
    This class represents an exception raised by an option syntax error. It extends RuntimeException.
    See Also:
    Serialized Form
    • Method Summary

      • Methods inherited from class java.lang.Throwable

        addSuppressed, fillInStackTrace, getCause, getLocalizedMessage, getMessage, getStackTrace, getSuppressed, initCause, printStackTrace, printStackTrace, printStackTrace, setStackTrace, toString
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait
    • Constructor Detail

      • OptionSyntaxError

        public OptionSyntaxError()
      • OptionSyntaxError

        public OptionSyntaxError(java.lang.String message,
                         java.lang.Throwable cause)
      • OptionSyntaxError

        public OptionSyntaxError(java.lang.Throwable cause)
      • OptionSyntaxError

        public OptionSyntaxError(java.lang.String message)
MELTING5.2.0/javadoc/melting/exceptions/ThermodynamicParameterError.html0000644000175000017500000002301012371207646025647 0ustar marinemarine ThermodynamicParameterError
melting.exceptions

Class ThermodynamicParameterError

  • java.lang.Object
    • java.lang.Throwable
      • java.lang.Exception
        • java.lang.RuntimeException
          • melting.exceptions.ThermodynamicParameterError
  • All Implemented Interfaces:
    java.io.Serializable


    public class ThermodynamicParameterError
    extends java.lang.RuntimeException
    This class represents a problem with the thermodynamic parameters. It extends RuntimeException.
    See Also:
    Serialized Form
    • Method Summary

      • Methods inherited from class java.lang.Throwable

        addSuppressed, fillInStackTrace, getCause, getLocalizedMessage, getMessage, getStackTrace, getSuppressed, initCause, printStackTrace, printStackTrace, printStackTrace, setStackTrace, toString
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait
    • Constructor Detail

      • ThermodynamicParameterError

        public ThermodynamicParameterError()
      • ThermodynamicParameterError

        public ThermodynamicParameterError(java.lang.String message,
                                   java.lang.Throwable cause)
      • ThermodynamicParameterError

        public ThermodynamicParameterError(java.lang.Throwable cause)
      • ThermodynamicParameterError

        public ThermodynamicParameterError(java.lang.String message)
MELTING5.2.0/javadoc/melting/exceptions/SequenceException.html0000644000175000017500000002263112371207646023630 0ustar marinemarine SequenceException
melting.exceptions

Class SequenceException

  • java.lang.Object
    • java.lang.Throwable
      • java.lang.Exception
        • java.lang.RuntimeException
          • melting.exceptions.SequenceException
  • All Implemented Interfaces:
    java.io.Serializable


    public class SequenceException
    extends java.lang.RuntimeException
    This class represents a problem within the sequences. It extends RuntimeException.
    See Also:
    Serialized Form
    • Method Summary

      • Methods inherited from class java.lang.Throwable

        addSuppressed, fillInStackTrace, getCause, getLocalizedMessage, getMessage, getStackTrace, getSuppressed, initCause, printStackTrace, printStackTrace, printStackTrace, setStackTrace, toString
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait
    • Constructor Detail

      • SequenceException

        public SequenceException()
      • SequenceException

        public SequenceException(java.lang.String message,
                         java.lang.Throwable cause)
      • SequenceException

        public SequenceException(java.lang.Throwable cause)
      • SequenceException

        public SequenceException(java.lang.String message)
MELTING5.2.0/javadoc/melting/exceptions/package-frame.html0000644000175000017500000000323512371207646022663 0ustar marinemarine melting.exceptions

melting.exceptions

MELTING5.2.0/javadoc/melting/exceptions/NoExistingOutputFileException.html0000644000175000017500000002357412371207646026177 0ustar marinemarine NoExistingOutputFileException
melting.exceptions

Class NoExistingOutputFileException

  • java.lang.Object
    • java.lang.Throwable
      • java.lang.Exception
        • java.lang.RuntimeException
          • melting.exceptions.NoExistingOutputFileException
  • All Implemented Interfaces:
    java.io.Serializable


    public class NoExistingOutputFileException
    extends java.lang.RuntimeException
    This class represents an exception for an output file which doesn't exist. It extends RuntimeException.
    See Also:
    Serialized Form
    • Method Summary

      • Methods inherited from class java.lang.Throwable

        addSuppressed, fillInStackTrace, getCause, getLocalizedMessage, getMessage, getStackTrace, getSuppressed, initCause, printStackTrace, printStackTrace, printStackTrace, setStackTrace, toString
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait
    • Constructor Detail

      • NoExistingOutputFileException

        public NoExistingOutputFileException()
      • NoExistingOutputFileException

        public NoExistingOutputFileException(java.lang.String message,
                                     java.lang.Throwable cause)
      • NoExistingOutputFileException

        public NoExistingOutputFileException(java.lang.Throwable cause)
      • NoExistingOutputFileException

        public NoExistingOutputFileException(java.lang.String message)
MELTING5.2.0/javadoc/melting/exceptions/package-tree.html0000644000175000017500000001324412371207646022531 0ustar marinemarine melting.exceptions Class Hierarchy

Hierarchy For Package melting.exceptions

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/exceptions/package-use.html0000644000175000017500000000720112371207646022362 0ustar marinemarine Uses of Package melting.exceptions (MELTING Java 5 API)

Uses of Package
melting.exceptions

No usage of melting.exceptions
MELTING5.2.0/javadoc/melting/exceptions/class-use/0000755000175000017500000000000012371207646021206 5ustar marinemarineMELTING5.2.0/javadoc/melting/exceptions/class-use/OptionSyntaxError.html0000644000175000017500000000777512371207646025605 0ustar marinemarine Uses of Class melting.exceptions.OptionSyntaxError (MELTING Java 5 API)

Uses of Class
melting.exceptions.OptionSyntaxError

No usage of melting.exceptions.OptionSyntaxError
MELTING5.2.0/javadoc/melting/exceptions/class-use/ThermodynamicParameterError.html0000644000175000017500000001015312371207646027552 0ustar marinemarine Uses of Class melting.exceptions.ThermodynamicParameterError (MELTING Java 5 API)

Uses of Class
melting.exceptions.ThermodynamicParameterError

No usage of melting.exceptions.ThermodynamicParameterError
MELTING5.2.0/javadoc/melting/exceptions/class-use/SequenceException.html0000644000175000017500000000777512371207646025543 0ustar marinemarine Uses of Class melting.exceptions.SequenceException (MELTING Java 5 API)

Uses of Class
melting.exceptions.SequenceException

No usage of melting.exceptions.SequenceException
MELTING5.2.0/javadoc/melting/exceptions/class-use/NoExistingOutputFileException.html0000644000175000017500000001020112371207646030055 0ustar marinemarine Uses of Class melting.exceptions.NoExistingOutputFileException (MELTING Java 5 API)

Uses of Class
melting.exceptions.NoExistingOutputFileException

No usage of melting.exceptions.NoExistingOutputFileException
MELTING5.2.0/javadoc/melting/exceptions/class-use/NucleicAcidNotKnownException.html0000644000175000017500000001016612371207646027620 0ustar marinemarine Uses of Class melting.exceptions.NucleicAcidNotKnownException (MELTING Java 5 API)

Uses of Class
melting.exceptions.NucleicAcidNotKnownException

No usage of melting.exceptions.NucleicAcidNotKnownException
MELTING5.2.0/javadoc/melting/exceptions/class-use/FileException.html0000644000175000017500000000772112371207646024641 0ustar marinemarine Uses of Class melting.exceptions.FileException (MELTING Java 5 API)

Uses of Class
melting.exceptions.FileException

No usage of melting.exceptions.FileException
MELTING5.2.0/javadoc/melting/exceptions/class-use/MethodNotApplicableException.html0000644000175000017500000001016612371207646027635 0ustar marinemarine Uses of Class melting.exceptions.MethodNotApplicableException (MELTING Java 5 API)

Uses of Class
melting.exceptions.MethodNotApplicableException

No usage of melting.exceptions.MethodNotApplicableException
MELTING5.2.0/javadoc/melting/exceptions/class-use/NoExistingMethodException.html0000644000175000017500000001012512371207646027202 0ustar marinemarine Uses of Class melting.exceptions.NoExistingMethodException (MELTING Java 5 API)

Uses of Class
melting.exceptions.NoExistingMethodException

No usage of melting.exceptions.NoExistingMethodException
MELTING5.2.0/javadoc/melting/exceptions/NucleicAcidNotKnownException.html0000644000175000017500000002352312371207646025722 0ustar marinemarine NucleicAcidNotKnownException
melting.exceptions

Class NucleicAcidNotKnownException

  • java.lang.Object
    • java.lang.Throwable
      • java.lang.Exception
        • java.lang.RuntimeException
          • melting.exceptions.NucleicAcidNotKnownException
  • All Implemented Interfaces:
    java.io.Serializable


    public class NucleicAcidNotKnownException
    extends java.lang.RuntimeException
    This class represents an exception for a nucleic acid which is not known by Melting. It extends RuntimeException.
    See Also:
    Serialized Form
    • Method Summary

      • Methods inherited from class java.lang.Throwable

        addSuppressed, fillInStackTrace, getCause, getLocalizedMessage, getMessage, getStackTrace, getSuppressed, initCause, printStackTrace, printStackTrace, printStackTrace, setStackTrace, toString
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait
    • Constructor Detail

      • NucleicAcidNotKnownException

        public NucleicAcidNotKnownException()
      • NucleicAcidNotKnownException

        public NucleicAcidNotKnownException(java.lang.String message,
                                    java.lang.Throwable cause)
      • NucleicAcidNotKnownException

        public NucleicAcidNotKnownException(java.lang.Throwable cause)
      • NucleicAcidNotKnownException

        public NucleicAcidNotKnownException(java.lang.String message)
MELTING5.2.0/javadoc/melting/exceptions/package-summary.html0000644000175000017500000001502112371207646023262 0ustar marinemarine melting.exceptions

Package melting.exceptions

MELTING5.2.0/javadoc/melting/exceptions/FileException.html0000644000175000017500000002205512371207646022737 0ustar marinemarine FileException
melting.exceptions

Class FileException

  • java.lang.Object
    • java.lang.Throwable
      • java.lang.Exception
        • java.lang.RuntimeException
          • melting.exceptions.FileException
  • All Implemented Interfaces:
    java.io.Serializable


    public class FileException
    extends java.lang.RuntimeException
    This class represents an exception raised by a parameters file or another Melting file. It extends RuntimeException.
    See Also:
    Serialized Form
    • Method Summary

      • Methods inherited from class java.lang.Throwable

        addSuppressed, fillInStackTrace, getCause, getLocalizedMessage, getMessage, getStackTrace, getSuppressed, initCause, printStackTrace, printStackTrace, printStackTrace, setStackTrace, toString
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait
    • Constructor Detail

      • FileException

        public FileException()
      • FileException

        public FileException(java.lang.String message,
                     java.lang.Throwable cause)
      • FileException

        public FileException(java.lang.Throwable cause)
      • FileException

        public FileException(java.lang.String message)
MELTING5.2.0/javadoc/melting/exceptions/MethodNotApplicableException.html0000644000175000017500000002350012371207646025732 0ustar marinemarine MethodNotApplicableException
melting.exceptions

Class MethodNotApplicableException

  • java.lang.Object
    • java.lang.Throwable
      • java.lang.Exception
        • java.lang.RuntimeException
          • melting.exceptions.MethodNotApplicableException
  • All Implemented Interfaces:
    java.io.Serializable


    public class MethodNotApplicableException
    extends java.lang.RuntimeException
    This class represents an exception for a method or model which is not applicable. It extends RuntimeException.
    See Also:
    Serialized Form
    • Method Summary

      • Methods inherited from class java.lang.Throwable

        addSuppressed, fillInStackTrace, getCause, getLocalizedMessage, getMessage, getStackTrace, getSuppressed, initCause, printStackTrace, printStackTrace, printStackTrace, setStackTrace, toString
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait
    • Constructor Detail

      • MethodNotApplicableException

        public MethodNotApplicableException(java.lang.String message)
      • MethodNotApplicableException

        public MethodNotApplicableException()
      • MethodNotApplicableException

        public MethodNotApplicableException(java.lang.String message,
                                    java.lang.Throwable cause)
      • MethodNotApplicableException

        public MethodNotApplicableException(java.lang.Throwable cause)
MELTING5.2.0/javadoc/melting/exceptions/NoExistingMethodException.html0000644000175000017500000002336312371207646025313 0ustar marinemarine NoExistingMethodException
melting.exceptions

Class NoExistingMethodException

  • java.lang.Object
    • java.lang.Throwable
      • java.lang.Exception
        • java.lang.RuntimeException
          • melting.exceptions.NoExistingMethodException
  • All Implemented Interfaces:
    java.io.Serializable


    public class NoExistingMethodException
    extends java.lang.RuntimeException
    This class represents an exception for a method or model which doesn't exist. It extends RuntimeException.
    See Also:
    Serialized Form
    • Method Summary

      • Methods inherited from class java.lang.Throwable

        addSuppressed, fillInStackTrace, getCause, getLocalizedMessage, getMessage, getStackTrace, getSuppressed, initCause, printStackTrace, printStackTrace, printStackTrace, setStackTrace, toString
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait
    • Constructor Detail

      • NoExistingMethodException

        public NoExistingMethodException()
      • NoExistingMethodException

        public NoExistingMethodException(java.lang.String message,
                                 java.lang.Throwable cause)
      • NoExistingMethodException

        public NoExistingMethodException(java.lang.Throwable cause)
      • NoExistingMethodException

        public NoExistingMethodException(java.lang.String message)
MELTING5.2.0/javadoc/melting/Environment.html0000644000175000017500000006276412371207646020337 0ustar marinemarine Environment
melting

Class Environment

  • java.lang.Object
    • melting.Environment


  • public class Environment
    extends java.lang.Object
    This class represents the environment of the sequences for which we want to know the melting temperature. It contains the sequences, the different ions and agents in the solution, the information about the sequences... Instance variables : HashMap concentrations : ion and agent concentrations double oligomerConcentration : oligomer concentration (in excess) int factor : correction factor of the oligomer concentration boolean IsSelfComplementarity String Hybridization : type of hybridization NucleotidSequences sequences : contains the sequences ThermoResult result : contains the results of Melting HashMap options : contains the options (default options and options entered by the user)
    • Constructor Summary

      Constructors 
      Constructor and Description
      Environment(java.util.HashMap<java.lang.String,java.lang.String> options)
      creates an Environment object from the different options (default options and options entered by the user).
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      void addResult(double enthalpy, double entropy)
      increments the ThermoResult enthalpy and ThermoResult entropy of Environment.
      java.util.HashMap<java.lang.String,java.lang.Double> getConcentrations()
      This method is called to get the concentrations of Environment.
      double getDMSO()
      This method is called to get the DMSO concentration.
      double getDNTP()
      This method is called to get the dNTP concentration.
      int getFactor()
      This method is called to get the factor of Environment.
      double getFormamide()
      This method is called to get the formamide concentration.
      java.lang.String getHybridization()
      This method is called to get the hybridization of Environment.
      double getK()
      This method is called to get the potassium concentration.
      double getMg()
      This method is called to get the magnesium concentration.
      double getNa()
      This method is called to get the sodium concentration.
      double getNucleotides()
      This method is called to get the oligomerConcentration of Environment.
      java.util.HashMap<java.lang.String,java.lang.String> getOptions()
      This method is called to get the HashMap options of Environment.
      ThermoResult getResult()
      This method is called to get the ThermoResult of Environment.
      NucleotidSequences getSequences()
      This method is called to get the sequences NucleotidSequences of Environment.
      double getTris()
      This method is called to get the Tris buffer concentration.
      boolean isSelfComplementarity()
      To check if the sequences are self complementary.
      void setFactor(int factor)
      changes the factor value of Environment.
      void setMg(double Mg)
      changes the magnesium concentration in the environment
      void setNa(double na)
      changes the sodium concentration in the environment
      void setResult(double temperature)
      changes the melting temperature of ThermoResult.
      void setResult(ThermoResult result)
      changes the result ThermoResult of Environment.
      void setSelfComplementarity(boolean b)
      changes the boolean value of the isSelfComplementarity boolean.
      void sortSquences(java.lang.String hybridization, java.lang.String firstSequence, java.lang.String secondSequence)
      sorts the sequences in function of the type of hybridization : In case of DNA/RNA type of hybridization, the sequence (5'3') must be a DNA sequence and the complementary sequence (3'5') a RNA sequence.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Environment

        public Environment(java.util.HashMap<java.lang.String,java.lang.String> options)
        creates an Environment object from the different options (default options and options entered by the user). initialises the different instance variables of the Environment object. If the options HashMap is null, an OptionSyntaxError is thrown. If all the required ion concentrations (Na, Mg, K, Tris) are 0, an OptionSyntaxError is thrown.
        Parameters:
        options - : contains the options (default options and options entered by the user)
    • Method Detail

      • sortSquences

        public void sortSquences(java.lang.String hybridization,
                        java.lang.String firstSequence,
                        java.lang.String secondSequence)
        sorts the sequences in function of the type of hybridization : In case of DNA/RNA type of hybridization, the sequence (5'3') must be a DNA sequence and the complementary sequence (3'5') a RNA sequence. In case of mRNA/RNA type of hybridization, the sequence (5'3') must be a mRNA sequence and the complementary sequence (3'5') a RNA sequence. Then creates the sequences NucleotidSequences of the Environment object.
        Parameters:
        hybridization - : type of hybridization. Precise the nature of each sequence (DNA, RNA or mRNA)
        firstSequence - : sequence (5'3')
        secondSequence - : complementary sequence (3'5')
      • getFactor

        public int getFactor()
        This method is called to get the factor of Environment.
        Returns:
        int factor of Environment.
      • setFactor

        public void setFactor(int factor)
        changes the factor value of Environment.
        Parameters:
        factor - : new factor value
      • getResult

        public ThermoResult getResult()
        This method is called to get the ThermoResult of Environment.
        Returns:
        ThermoResult result of Environment.
      • getSequences

        public NucleotidSequences getSequences()
        This method is called to get the sequences NucleotidSequences of Environment.
        Returns:
        NucleotidSequences sequences of Environment.
      • getNucleotides

        public double getNucleotides()
        This method is called to get the oligomerConcentration of Environment.
        Returns:
        double oligomerConcentration of Environment.
      • isSelfComplementarity

        public boolean isSelfComplementarity()
        To check if the sequences are self complementary.
        Returns:
        true if the sequences are self complementary.
      • setSelfComplementarity

        public void setSelfComplementarity(boolean b)
        changes the boolean value of the isSelfComplementarity boolean.
        Parameters:
        b -
      • getHybridization

        public java.lang.String getHybridization()
        This method is called to get the hybridization of Environment.
        Returns:
        String hybridization of Environment. (represents the type of hybridization)
      • getOptions

        public java.util.HashMap<java.lang.String,java.lang.String> getOptions()
        This method is called to get the HashMap options of Environment.
        Returns:
        HashMap options of Environment.
      • getNa

        public double getNa()
        This method is called to get the sodium concentration.
        Returns:
        double Na corresponding to the sodium concentration.
      • getMg

        public double getMg()
        This method is called to get the magnesium concentration.
        Returns:
        double Mg corresponding to the magnesium concentration.
      • setMg

        public void setMg(double Mg)
        changes the magnesium concentration in the environment
        Parameters:
        Mg - : new magnesium concentration
      • getTris

        public double getTris()
        This method is called to get the Tris buffer concentration.
        Returns:
        double Tris corresponding to the Tris buffer concentration.
      • getK

        public double getK()
        This method is called to get the potassium concentration.
        Returns:
        double K corresponding to the potassium concentration.
      • getConcentrations

        public java.util.HashMap<java.lang.String,java.lang.Double> getConcentrations()
        This method is called to get the concentrations of Environment.
        Returns:
        HashMap concentrations of Environment. (contains the different ion and agent concentrations)
      • getDMSO

        public double getDMSO()
        This method is called to get the DMSO concentration.
        Returns:
        double DMSO corresponding to the DMSO concentration.
      • getFormamide

        public double getFormamide()
        This method is called to get the formamide concentration.
        Returns:
        double formamide corresponding to the formamide concentration.
      • setNa

        public void setNa(double na)
        changes the sodium concentration in the environment
        Parameters:
        Na - : new sodium concentration
      • addResult

        public void addResult(double enthalpy,
                     double entropy)
        increments the ThermoResult enthalpy and ThermoResult entropy of Environment. with the specified double enthalpy and double entropy.
        Parameters:
        enthalpy - : enthalpy incrementation value
        entropy - : entropy incrementation value
      • setResult

        public void setResult(double temperature)
        changes the melting temperature of ThermoResult.
        Parameters:
        temperature - : new melting temperature
      • setResult

        public void setResult(ThermoResult result)
        changes the result ThermoResult of Environment.
        Parameters:
        result - : new ThermoResult object.
      • getDNTP

        public double getDNTP()
        This method is called to get the dNTP concentration.
        Returns:
        double dNTP corresponding to the dNTP concentration.
MELTING5.2.0/javadoc/melting/configuration/0000755000175000017500000000000012371207646017775 5ustar marinemarineMELTING5.2.0/javadoc/melting/configuration/package-frame.html0000644000175000017500000000223412371207646023347 0ustar marinemarine melting.configuration

melting.configuration

MELTING5.2.0/javadoc/melting/configuration/package-tree.html0000644000175000017500000001170012371207646023212 0ustar marinemarine melting.configuration Class Hierarchy

Hierarchy For Package melting.configuration

Package Hierarchies:

Class Hierarchy

Enum Hierarchy

  • java.lang.Object
MELTING5.2.0/javadoc/melting/configuration/OptionManagement.html0000644000175000017500000015250412371207646024137 0ustar marinemarine OptionManagement
melting.configuration

Class OptionManagement

  • java.lang.Object
    • melting.configuration.OptionManagement


  • public class OptionManagement
    extends java.lang.Object
    This class contains all the methods necessary to manage the options entered by the user. It registers also all the possible options names, Melting version number, pathway of the data files, default options, meltingLogger Logger, etc...
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      static java.lang.String approximativeMode
      Option name for the choice of approximative computation method.
      static java.lang.String azobenzeneMethod
      Option name for the choice of azobenzene computation method.
      static java.lang.String CNGMethod
      Option name for the choice of CNG repeats computation method.
      static java.lang.String complementarySequence
      Option name for the complementary sequence (3'5').
      static java.lang.String dataPathway
      Option name for the default melting data files pathway.
      static java.lang.String dataPathwayValue
      String dataPathwayValue : default Melting data file pathway.
      static java.lang.String DMSOCorrection
      Option name for the choice of DMSO correction computation method.
      static java.lang.String doubleDanglingEndMethod
      Option name for the choice of double dangling end computation method.
      static java.lang.String factor
      Option name for the oligomer concentration correction factor.
      static java.lang.String formamideCorrection
      Option name for the choice of formamide correction computation method.
      static java.lang.String globalMethod
      Option name for the choice of computation method (approximative "-A" or nearest neighbor "-NN").
      static java.lang.String hybridization
      Option name for the type of hybridization.
      static java.lang.String hydroxyadenineMethod
      Option name for the choice of hydroxyadenine computation method.
      static java.lang.String inosineMethod
      Option name for the choice of inosine computation method.
      static java.lang.String internalLoopMethod
      Option name for the choice of internal loop computation method.
      static java.lang.String ionCorrection
      Option name for the choice of ion correction method.
      static java.lang.String legalInformation
      Option name for the melting legal information.
      static java.lang.String lockedAcidMethod
      Option name for the choice of locked nucleic acid computation method.
      static java.lang.String lockedAcidSingleMismatchMethod
      Option name for the choice of locked nucleic acid with single mismatch computation method.
      static java.lang.String longBulgeLoopMethod
      Option name for the choice of long bulge loop computation method.
      static java.lang.String longDanglingEndMethod
      Option name for the choice of long dangling end computation method.
      static java.lang.String meltingHelp
      Option name for the melting help documentation.
      static java.lang.String meltingHelpAlt
      Alternative option name for the melting help documentation.
      static java.lang.String NaEquivalentMethod
      Option name for the choice of sodium equivalence method.
      static java.lang.String NN_Path
      Option name for the data file pathway.
      static java.lang.String NNMethod
      Option name for the choice of nearest neighbor computation method.
      static java.lang.String nucleotides
      Option name for the oligomer concentration (mol/L).
      static java.lang.String outPutFile
      Option name to print the melting results in an output file.
      static java.lang.String selfComplementarity
      Option name to precise the self complementarity of the sequences.
      static java.lang.String sequence
      Option name for the sequence (5'3').
      static java.lang.String singleBulgeLoopMethod
      Option name for the choice of single bulge loop computation method.
      static java.lang.String singleDanglingEndMethod
      Option name for the choice of single dangling end computation method.
      static java.lang.String singleMismatchMethod
      Option name for the choice of single mismatch computation method.
      static java.lang.String solutioncomposition
      Option name for the different ion and agent concentrations (mol/L).
      static java.lang.String tandemLockedAcidMethod
      Option name for the choice of tandem locked nucleic acid computation method.
      static java.lang.String tandemMismatchMethod
      Option name for the choice of tandem mismatches computation method.
      static java.lang.String threshold
      Option name for the threshold value.
      static java.lang.String verboseMode
      Option name to activate the verbose mode.
      static java.lang.String versionNumber
      Option name for the current melting version number.
      static java.lang.String wobbleBaseMethod
      Option name for the choice of GU base pairs computation method.
    • Constructor Summary

      Constructors 
      Constructor and Description
      OptionManagement()
      creates an OptionManagement object.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      Environment createEnvironment(java.lang.String[] args)
      collects the options entered by the user and creates an Environment from them.
      java.util.HashMap<java.lang.String,java.lang.String> getDNADefaultOptions()
      This method is called to get the DNADefaultOptions of OptionManagement.
      java.util.HashMap<java.lang.String,java.lang.String> getHybridDefaultOptions()
      This method is called to get the hybridDefaultOptions of OptionManagement.
      java.util.HashMap<java.lang.String,java.lang.String> getMRNADefaultOptions()
      This method is called to get the mRNADefaultOptions of OptionManagement.
      java.util.HashMap<java.lang.String,java.lang.String> getRNADefaultOptions()
      This method is called to get the RNADefaultOptions of OptionManagement.
      void initialiseLogger()
      initialises the meltingLogger.
      boolean isMeltingInformationOption(java.lang.String[] args)
      to check if the user just wants to know some information about melting.
      static void logError(java.lang.String errorText)
      Logs an error to the melting logger.
      static void logError(java.lang.String errorText, java.lang.Throwable throwable)
      Logs an error message to the melting logger, along with the error itself.
      static void logFileName(java.lang.String fileName)
      Logs a file name to the melting logger.
      static void logInfo(java.lang.String infoText)
      Logs information to the melting logger.
      static void logMessage(java.lang.String messageText)
      Logs a message to the melting logger.
      static void logMethodName(java.lang.String methodName)
      Logs the name of a method to the melting logger.
      static void logTemperatureEquation(java.lang.String temperatureEquation)
      Logs a temperature equation to the melting logger.
      static void logWarning(java.lang.String warningText)
      Logs a warning to the melting logger.
      void readMeltingHelp()
      displays Melting help documentation.
      void readOptions(java.lang.String[] args)
      if at least one of the options entered by the user is an option to display some information about Melting, the requested information is displayed.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • meltingHelp

        public static final java.lang.String meltingHelp
        Option name for the melting help documentation.
        See Also:
        Constant Field Values
      • meltingHelpAlt

        public static final java.lang.String meltingHelpAlt
        Alternative option name for the melting help documentation.
        See Also:
        Constant Field Values
      • legalInformation

        public static final java.lang.String legalInformation
        Option name for the melting legal information.
        See Also:
        Constant Field Values
      • dataPathway

        public static final java.lang.String dataPathway
        Option name for the default melting data files pathway.
        See Also:
        Constant Field Values
      • versionNumber

        public static final java.lang.String versionNumber
        Option name for the current melting version number.
        See Also:
        Constant Field Values
      • globalMethod

        public static final java.lang.String globalMethod
        Option name for the choice of computation method (approximative "-A" or nearest neighbor "-NN").
        See Also:
        Constant Field Values
      • approximativeMode

        public static final java.lang.String approximativeMode
        Option name for the choice of approximative computation method.
        See Also:
        Constant Field Values
      • NNMethod

        public static final java.lang.String NNMethod
        Option name for the choice of nearest neighbor computation method.
        See Also:
        Constant Field Values
      • singleMismatchMethod

        public static final java.lang.String singleMismatchMethod
        Option name for the choice of single mismatch computation method.
        See Also:
        Constant Field Values
      • wobbleBaseMethod

        public static final java.lang.String wobbleBaseMethod
        Option name for the choice of GU base pairs computation method.
        See Also:
        Constant Field Values
      • tandemMismatchMethod

        public static final java.lang.String tandemMismatchMethod
        Option name for the choice of tandem mismatches computation method.
        See Also:
        Constant Field Values
      • internalLoopMethod

        public static final java.lang.String internalLoopMethod
        Option name for the choice of internal loop computation method.
        See Also:
        Constant Field Values
      • singleDanglingEndMethod

        public static final java.lang.String singleDanglingEndMethod
        Option name for the choice of single dangling end computation method.
        See Also:
        Constant Field Values
      • doubleDanglingEndMethod

        public static final java.lang.String doubleDanglingEndMethod
        Option name for the choice of double dangling end computation method.
        See Also:
        Constant Field Values
      • longDanglingEndMethod

        public static final java.lang.String longDanglingEndMethod
        Option name for the choice of long dangling end computation method.
        See Also:
        Constant Field Values
      • singleBulgeLoopMethod

        public static final java.lang.String singleBulgeLoopMethod
        Option name for the choice of single bulge loop computation method.
        See Also:
        Constant Field Values
      • longBulgeLoopMethod

        public static final java.lang.String longBulgeLoopMethod
        Option name for the choice of long bulge loop computation method.
        See Also:
        Constant Field Values
      • CNGMethod

        public static final java.lang.String CNGMethod
        Option name for the choice of CNG repeats computation method.
        See Also:
        Constant Field Values
      • inosineMethod

        public static final java.lang.String inosineMethod
        Option name for the choice of inosine computation method.
        See Also:
        Constant Field Values
      • hydroxyadenineMethod

        public static final java.lang.String hydroxyadenineMethod
        Option name for the choice of hydroxyadenine computation method.
        See Also:
        Constant Field Values
      • azobenzeneMethod

        public static final java.lang.String azobenzeneMethod
        Option name for the choice of azobenzene computation method.
        See Also:
        Constant Field Values
      • lockedAcidMethod

        public static final java.lang.String lockedAcidMethod
        Option name for the choice of locked nucleic acid computation method.
        See Also:
        Constant Field Values
      • tandemLockedAcidMethod

        public static final java.lang.String tandemLockedAcidMethod
        Option name for the choice of tandem locked nucleic acid computation method.
        See Also:
        Constant Field Values
      • lockedAcidSingleMismatchMethod

        public static final java.lang.String lockedAcidSingleMismatchMethod
        Option name for the choice of locked nucleic acid with single mismatch computation method.
        See Also:
        Constant Field Values
      • sequence

        public static final java.lang.String sequence
        Option name for the sequence (5'3'). Mandatory
        See Also:
        Constant Field Values
      • complementarySequence

        public static final java.lang.String complementarySequence
        Option name for the complementary sequence (3'5'). Not always mandatory.
        See Also:
        Constant Field Values
      • solutioncomposition

        public static final java.lang.String solutioncomposition
        Option name for the different ion and agent concentrations (mol/L). Mandatory
        See Also:
        Constant Field Values
      • nucleotides

        public static final java.lang.String nucleotides
        Option name for the oligomer concentration (mol/L). Mandatory
        See Also:
        Constant Field Values
      • hybridization

        public static final java.lang.String hybridization
        Option name for the type of hybridization. Mandatory
        See Also:
        Constant Field Values
      • ionCorrection

        public static final java.lang.String ionCorrection
        Option name for the choice of ion correction method.
        See Also:
        Constant Field Values
      • NaEquivalentMethod

        public static final java.lang.String NaEquivalentMethod
        Option name for the choice of sodium equivalence method.
        See Also:
        Constant Field Values
      • DMSOCorrection

        public static final java.lang.String DMSOCorrection
        Option name for the choice of DMSO correction computation method.
        See Also:
        Constant Field Values
      • formamideCorrection

        public static final java.lang.String formamideCorrection
        Option name for the choice of formamide correction computation method.
        See Also:
        Constant Field Values
      • verboseMode

        public static final java.lang.String verboseMode
        Option name to activate the verbose mode.
        See Also:
        Constant Field Values
      • threshold

        public static final java.lang.String threshold
        Option name for the threshold value.
        See Also:
        Constant Field Values
      • NN_Path

        public static final java.lang.String NN_Path
        Option name for the data file pathway.
        See Also:
        Constant Field Values
      • outPutFile

        public static final java.lang.String outPutFile
        Option name to print the melting results in an output file.
        See Also:
        Constant Field Values
      • selfComplementarity

        public static final java.lang.String selfComplementarity
        Option name to precise the self complementarity of the sequences.
        See Also:
        Constant Field Values
      • factor

        public static final java.lang.String factor
        Option name for the oligomer concentration correction factor.
        See Also:
        Constant Field Values
      • dataPathwayValue

        public static java.lang.String dataPathwayValue
        String dataPathwayValue : default Melting data file pathway. (files containing the thermodynamic parameters.)
    • Constructor Detail

      • OptionManagement

        public OptionManagement()
        creates an OptionManagement object. initialises the default options, variables, etc.
    • Method Detail

      • readMeltingHelp

        public void readMeltingHelp()
        displays Melting help documentation. If a FileNotFoundException or a IOException is caught, a FileException is thrown.
      • initialiseLogger

        public void initialiseLogger()
        initialises the meltingLogger.
      • getDNADefaultOptions

        public java.util.HashMap<java.lang.String,java.lang.String> getDNADefaultOptions()
        This method is called to get the DNADefaultOptions of OptionManagement.
        Returns:
        the DNADefaultOptions of OptionManagement.
      • getRNADefaultOptions

        public java.util.HashMap<java.lang.String,java.lang.String> getRNADefaultOptions()
        This method is called to get the RNADefaultOptions of OptionManagement.
        Returns:
        the RNADefaultOptions of OptionManagement.
      • getHybridDefaultOptions

        public java.util.HashMap<java.lang.String,java.lang.String> getHybridDefaultOptions()
        This method is called to get the hybridDefaultOptions of OptionManagement.
        Returns:
        the hybridDefaultOptions of OptionManagement.
      • getMRNADefaultOptions

        public java.util.HashMap<java.lang.String,java.lang.String> getMRNADefaultOptions()
        This method is called to get the mRNADefaultOptions of OptionManagement.
        Returns:
        the mRNADefaultOptions HashMap of the OptionManagement object.
      • isMeltingInformationOption

        public boolean isMeltingInformationOption(java.lang.String[] args)
        to check if the user just wants to know some information about melting. (help documentation, legal information, data file pathway or Melting version number)
        Parameters:
        args - : contains the options entered by the user
        Returns:
        true if the user wants to know some information about melting.
      • readOptions

        public void readOptions(java.lang.String[] args)
        if at least one of the options entered by the user is an option to display some information about Melting, the requested information is displayed.
        Parameters:
        args - : contains the option entered by the user
      • createEnvironment

        public Environment createEnvironment(java.lang.String[] args)
        collects the options entered by the user and creates an Environment from them.
        Parameters:
        args - : contains the options entered by the user
        Returns:
        Environment initialized with the default options and the options entered by the user.
      • logError

        public static void logError(java.lang.String errorText)
        Logs an error to the melting logger.
        Parameters:
        errorText - The text of the error.
      • logError

        public static void logError(java.lang.String errorText,
                    java.lang.Throwable throwable)
        Logs an error message to the melting logger, along with the error itself.
        Parameters:
        errorText - The text of the error.
        throwable - The error itself.
      • logWarning

        public static void logWarning(java.lang.String warningText)
        Logs a warning to the melting logger.
        Parameters:
        warningText - The text of the warning.
      • logInfo

        public static void logInfo(java.lang.String infoText)
        Logs information to the melting logger.
        Parameters:
        infoText - The information to log.
      • logMessage

        public static void logMessage(java.lang.String messageText)
        Logs a message to the melting logger.
        Parameters:
        messageText - The text of the message.
      • logMethodName

        public static void logMethodName(java.lang.String methodName)
        Logs the name of a method to the melting logger.
        Parameters:
        methodName - The method name.
      • logFileName

        public static void logFileName(java.lang.String fileName)
        Logs a file name to the melting logger.
        Parameters:
        fileName - The file name to log.
      • logTemperatureEquation

        public static void logTemperatureEquation(java.lang.String temperatureEquation)
        Logs a temperature equation to the melting logger.
        Parameters:
        temperatureEquation - The temperature equation to log.
MELTING5.2.0/javadoc/melting/configuration/package-use.html0000644000175000017500000002205712371207646023056 0ustar marinemarine Uses of Package melting.configuration (MELTING Java 5 API)

Uses of Package
melting.configuration

MELTING5.2.0/javadoc/melting/configuration/class-use/0000755000175000017500000000000012371207646021674 5ustar marinemarineMELTING5.2.0/javadoc/melting/configuration/class-use/OptionManagement.html0000644000175000017500000001433612371207646026036 0ustar marinemarine Uses of Class melting.configuration.OptionManagement (MELTING Java 5 API)

Uses of Class
melting.configuration.OptionManagement

MELTING5.2.0/javadoc/melting/configuration/class-use/RegisterMethods.html0000644000175000017500000002365112371207646025701 0ustar marinemarine Uses of Class melting.configuration.RegisterMethods (MELTING Java 5 API)

Uses of Class
melting.configuration.RegisterMethods

MELTING5.2.0/javadoc/melting/configuration/MethodText.html0000644000175000017500000002245112371207646022754 0ustar marinemarine MethodText
melting.configuration

Class MethodText

  • java.lang.Object
    • melting.configuration.MethodText


  • public class MethodText
    extends java.lang.Object
    The text representations corresponding to a method used in melting temperature computation. They are: - The full name of the method (e.g., 'Hicks and Santalucia (2004)') - The command-line flag corresponding to the method (e.g., 'san04').
    • Constructor Summary

      Constructors 
      Constructor and Description
      MethodText(java.lang.String methodName, java.lang.String methodCommandLineFlag)
      Sets up the method name and command line flag.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      java.lang.String getMethodCommandLineFlag()
      Gets the method command line flag.
      java.lang.String getMethodName()
      Gets the method name.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MethodText

        public MethodText(java.lang.String methodName,
                  java.lang.String methodCommandLineFlag)
        Sets up the method name and command line flag.
        Parameters:
        methodName - The full name of the method.
        methodCommandLineFlag - The command-line flag corresponding to the method.
    • Method Detail

      • getMethodName

        public java.lang.String getMethodName()
        Gets the method name.
        Returns:
        The full name of the method.
      • getMethodCommandLineFlag

        public java.lang.String getMethodCommandLineFlag()
        Gets the method command line flag.
        Returns:
        The command line flag corresponding to this method.
MELTING5.2.0/javadoc/melting/configuration/RegisterMethods.html0000644000175000017500000005344312371207646024004 0ustar marinemarine RegisterMethods
melting.configuration

Class RegisterMethods

  • java.lang.Object
    • melting.configuration.RegisterMethods


  • public class RegisterMethods
    extends java.lang.Object
    This class registers all the methods and models implemented by Melting.
    • Nested Class Summary

      Nested Classes 
      Modifier and Type Class and Description
      static class  RegisterMethods.MethodType
      Represents a particular type of method (e.g., approximative method, double dangling end method, Mg/Na mix correction method).
    • Constructor Summary

      Constructors 
      Constructor and Description
      RegisterMethods()
      creates a RegisterMethods object with the different initialised HasMaps.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computeOtherMeltingCorrections(Environment environment)
      corrects the melting temperature if other agents are present in the solution (formamide, DMSO, ...)
      CorrectionMethod getCorrectionMethod(java.lang.String optionName, java.lang.String methodName)
      This method is called to get the CorrectionMethod which represents the method 'methodName' entered with the option 'optionName'.
      CorrectionMethod getIonCorrectionMethod(Environment environment)
      This method is called to get the CorrectionMethod which represents the method or model used for the ion correction in the environment 'environment'.
      MeltingComputationMethod getMeltingComputationMethod(java.util.HashMap<java.lang.String,java.lang.String> optionSet)
      This method is called to get the MeltingComputationMethod which represents the method or model for the enthalpy, entropy and melting temperature computation in the HashMap 'optionSet'.
      RegisterMethods.MethodType getMethodType()
      Gets an instance of the MethodType enum from the current instance of RegisterMethods.
      SodiumEquivalentMethod getNaEqMethod(java.util.HashMap<java.lang.String,java.lang.String> optionSet)
      This method is called to get the SodiumEquivalentMethod which represents the method or model for the sodium equivalence in the HashMap 'optionSet'.
      PatternComputationMethod getPatternComputationMethod(java.lang.String optionName, java.lang.String methodName)
      This method is called to get the PatternComputationMethod which represents the method 'methodName' entered with the option 'optionName'.
      static RegisterMethods.MethodType makeMethodList()
      Creates an instance of the MethodType enum, initialized with all the (non-final) methods from the RegisterMethods class.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • RegisterMethods

        public RegisterMethods()
        creates a RegisterMethods object with the different initialised HasMaps.
    • Method Detail

      • getPatternComputationMethod

        public PatternComputationMethod getPatternComputationMethod(java.lang.String optionName,
                                                           java.lang.String methodName)
        This method is called to get the PatternComputationMethod which represents the method 'methodName' entered with the option 'optionName'.
        Parameters:
        optionName - : option name
        methodName - : method or model name
        Returns:
        PatternComputationMethod object which represents the method 'methodName' entered with the option 'optionName'. If there is no PatternComputationMethod for the method 'methodName' entered with the option 'optionName', a NoExistingMethodException is thrown. If a InstantiationException or a IllegalAccessException is caught, a NoExistingMethodException is thrown.
      • getNaEqMethod

        public SodiumEquivalentMethod getNaEqMethod(java.util.HashMap<java.lang.String,java.lang.String> optionSet)
        This method is called to get the SodiumEquivalentMethod which represents the method or model for the sodium equivalence in the HashMap 'optionSet'.
        Parameters:
        optionSet - : contains the options (default options and options entered by the user)
        Returns:
        SodiumEquivalentMethod object which represents the method or model for the sodium equivalence in the HashMap 'optionSet'. If there is no SodiumEquivalentMethod for the method 'methodName' entered with the option 'optionName', a NoExistingMethodException is thrown. If a InstantiationException or a IllegalAccessException is caught, a NoExistingMethodException is thrown. If the method is not applicable with the options present in 'optionSet', a MethodNotApplicableException
      • getIonCorrectionMethod

        public CorrectionMethod getIonCorrectionMethod(Environment environment)
        This method is called to get the CorrectionMethod which represents the method or model used for the ion correction in the environment 'environment'. If no ion correction method is specified by the user, the ion correction will be selected depending on the algorithm from Owczarzy et al. (2008)
        Parameters:
        environment -
        Returns:
        CorrectionMethod object which represents the method or model used for the ion correction in the environment 'environment'. If there is no SodiumEquivalentMethod for the method 'methodName' entered with the option 'optionName', a NoExistingMethodException is thrown. If a InstantiationException or a IllegalAccessException is caught, a NoExistingMethodException is thrown.
      • getMeltingComputationMethod

        public MeltingComputationMethod getMeltingComputationMethod(java.util.HashMap<java.lang.String,java.lang.String> optionSet)
        This method is called to get the MeltingComputationMethod which represents the method or model for the enthalpy, entropy and melting temperature computation in the HashMap 'optionSet'.
        Parameters:
        optionSet - : contains the options (default options and options entered by the user)
        Returns:
        MeltingComputationMethod object which represents the method or model for the enthalpy, entropy and melting temperature computation in the HashMap 'optionSet'. If there is no SodiumEquivalentMethod for the method 'methodName' entered with the option 'optionName', a NoExistingMethodException is thrown. If a InstantiationException or a IllegalAccessException is caught, a NoExistingMethodException is thrown. If the method is not applicable with the options present in 'optionSet', a MethodNotApplicableException
      • getCorrectionMethod

        public CorrectionMethod getCorrectionMethod(java.lang.String optionName,
                                           java.lang.String methodName)
        This method is called to get the CorrectionMethod which represents the method 'methodName' entered with the option 'optionName'.
        Parameters:
        optionName - : option name
        methodName - : method or model name
        Returns:
        CorrectionMethod object which represents the method 'methodName' entered with the option 'optionName'. If there is no PatternComputationMethod for the method 'methodName' entered with the option 'optionName', a NoExistingMethodException is thrown. If a InstantiationException or a IllegalAccessException is caught, a NoExistingMethodException is thrown.
      • computeOtherMeltingCorrections

        public ThermoResult computeOtherMeltingCorrections(Environment environment)
        corrects the melting temperature if other agents are present in the solution (formamide, DMSO, ...)
        Parameters:
        environment -
        Returns:
        ThermoResult which contains the corrected melting temperature.
      • getMethodType

        public RegisterMethods.MethodType getMethodType()
        Gets an instance of the MethodType enum from the current instance of RegisterMethods.
        Returns:
        An instance of the MethodType enum, with non-final values filled in.
      • makeMethodList

        public static RegisterMethods.MethodType makeMethodList()
        Creates an instance of the MethodType enum, initialized with all the (non-final) methods from the RegisterMethods class.
        Returns:
        An instance of the MethodType enum, with non-final values filled in.
MELTING5.2.0/javadoc/melting/configuration/package-summary.html0000644000175000017500000001340612371207646023755 0ustar marinemarine melting.configuration

Package melting.configuration

  • Class Summary 
    Class Description
    MethodText
    The text representations corresponding to a method used in melting temperature computation.
    OptionManagement
    This class contains all the methods necessary to manage the options entered by the user.
    RegisterMethods
    This class registers all the methods and models implemented by Melting.
  • Enum Summary 
    Enum Description
    RegisterMethods.MethodType
    Represents a particular type of method (e.g., approximative method, double dangling end method, Mg/Na mix correction method).
MELTING5.2.0/javadoc/melting/configuration/RegisterMethods.MethodType.html0000644000175000017500000005661012371207646026064 0ustar marinemarine RegisterMethods.MethodType
melting.configuration

Enum RegisterMethods.MethodType

  • All Implemented Interfaces:
    java.io.Serializable, java.lang.Comparable<RegisterMethods.MethodType>
    Enclosing class:
    RegisterMethods


    public static enum RegisterMethods.MethodType
    extends java.lang.Enum<RegisterMethods.MethodType>
    Represents a particular type of method (e.g., approximative method, double dangling end method, Mg/Na mix correction method). This enum provides a (Java) method to get a list of all the (thermodynamic) methods of that type.
MELTING5.2.0/javadoc/melting/package-tree.html0000644000175000017500000001233012371207646020343 0ustar marinemarine melting Class Hierarchy

Hierarchy For Package melting

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/ionCorrection/0000755000175000017500000000000012371207646017743 5ustar marinemarineMELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/0000755000175000017500000000000012371207646024143 5ustar marinemarineMELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/Owczarzy08MagnesiumCorrection.html0000644000175000017500000004542012371207646032734 0ustar marinemarine Owczarzy08MagnesiumCorrection
melting.ionCorrection.magnesiumCorrections

Class Owczarzy08MagnesiumCorrection

  • java.lang.Object
    • melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod
    Direct Known Subclasses:
    Owczarzy08MixedNaMgCorrection


    public class Owczarzy08MagnesiumCorrection
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the magnesium correction model owc08. It implements the CorrectionMethod interface Richard Owczarzy, Bernardo G Moreira, Yong You, Mark A Behlke, Joseph A walder, "Predicting stability of DNA duplexes in solutions containing magnesium and monovalent cations", 2008, Biochemistry, 47, 5336-5353.
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      protected double a 
      protected double b 
      protected double c 
      protected double d 
      protected double e 
      protected double f 
      protected double g 
      protected static java.lang.String temperatureCorrection
      temperature formula
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      protected double correctTemperature(Environment environment)
      corrects the computed melting temperature depending on the environment.
      protected void displayVariable()
      logs the a, d and g variables.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • a

        protected double a
      • b

        protected double b
      • c

        protected double c
      • d

        protected double d
      • e

        protected double e
      • f

        protected double f
      • g

        protected double g
      • temperatureCorrection

        protected static java.lang.String temperatureCorrection
        temperature formula
    • Constructor Detail

      • Owczarzy08MagnesiumCorrection

        public Owczarzy08MagnesiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • correctTemperature

        protected double correctTemperature(Environment environment)
        corrects the computed melting temperature depending on the environment.
        Parameters:
        environment -
        Returns:
        double corrected melting temperature
      • displayVariable

        protected void displayVariable()
        logs the a, d and g variables.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/package-frame.html0000644000175000017500000000224612371207646027520 0ustar marinemarine melting.ionCorrection.magnesiumCorrections

melting.ionCorrection.magnesiumCorrections

MELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/package-tree.html0000644000175000017500000001370412371207646027366 0ustar marinemarine melting.ionCorrection.magnesiumCorrections Class Hierarchy

Hierarchy For Package melting.ionCorrection.magnesiumCorrections

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/package-use.html0000644000175000017500000001263712371207646027227 0ustar marinemarine Uses of Package melting.ionCorrection.magnesiumCorrections (MELTING Java 5 API)

Uses of Package
melting.ionCorrection.magnesiumCorrections

MELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/Tan06MagnesiumCorrection.html0000644000175000017500000004412312371207646031623 0ustar marinemarine Tan06MagnesiumCorrection
melting.ionCorrection.magnesiumCorrections

Class Tan06MagnesiumCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Tan06MagnesiumCorrection
    extends EntropyCorrection
    implements NamedMethod
    This class represents the magnesium correction model tanmg06. It extends EntropyCorrection. Zhi-Jie Tan and Shi-Jie Chen, "Nucleic acid helix stability: effects of Salt concentration, cation valence and size, and chain length", 2006, Biophysical Journal, 90, 1175-1190.
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      protected static java.lang.String aFormula 
      protected static java.lang.String bFormula 
      protected static java.lang.String entropyCorrection
      String entropyCorrection : formula for the entropy correction
      protected static java.lang.String gFormula
      String gFormula : function associated with the electrostatic folding free energy per base stack.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static double computeFreeEnergyPerBaseStack(Environment environment)
      represents the function associated with the electrostatic folding free energy per base stack.
      protected double correctEntropy(Environment environment)
      corrects the computed entropy (delta S (Na = 1M)).
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • entropyCorrection

        protected static java.lang.String entropyCorrection
        String entropyCorrection : formula for the entropy correction
      • aFormula

        protected static java.lang.String aFormula
      • bFormula

        protected static java.lang.String bFormula
      • gFormula

        protected static java.lang.String gFormula
        String gFormula : function associated with the electrostatic folding free energy per base stack.
    • Constructor Detail

      • Tan06MagnesiumCorrection

        public Tan06MagnesiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Overrides:
        isApplicable in class EntropyCorrection
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • computeFreeEnergyPerBaseStack

        public static double computeFreeEnergyPerBaseStack(Environment environment)
        represents the function associated with the electrostatic folding free energy per base stack.
        Parameters:
        environment -
        Returns:
        double g2 which represents the result of the function associated with the electrostatic folding free energy per base stack.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/Tan07MagnesiumCorrection.html0000644000175000017500000004324112371207646031624 0ustar marinemarine Tan07MagnesiumCorrection
melting.ionCorrection.magnesiumCorrections

Class Tan07MagnesiumCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Tan07MagnesiumCorrection
    extends EntropyCorrection
    implements NamedMethod
    This class represents the magnesium correction model tanmg07. It extends EntropyCorrection. Zhi-Jie Tan and Shi-Jie Chen," RNA helix stability in Mixed Na+/Mg2+ solutions", 2007, Biophysical Journal, 92, 3615-3632.
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      protected static java.lang.String aFormula 
      protected static java.lang.String bFormula 
      protected static java.lang.String entropyCorrection
      String entropyCorrection : formula for the entropy correction
      protected static java.lang.String gFormula
      String gFormula : function associated with the electrostatic folding free energy per base stack.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static double computeFreeEnergyPerBaseStack(Environment environment)
      represents the function associated with the electrostatic folding free energy per base stack.
      protected double correctEntropy(Environment environment)
      corrects the computed entropy (delta S (Na = 1M)).
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • entropyCorrection

        protected static java.lang.String entropyCorrection
        String entropyCorrection : formula for the entropy correction
      • aFormula

        protected static java.lang.String aFormula
      • bFormula

        protected static java.lang.String bFormula
      • gFormula

        protected static java.lang.String gFormula
        String gFormula : function associated with the electrostatic folding free energy per base stack.
    • Constructor Detail

      • Tan07MagnesiumCorrection

        public Tan07MagnesiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Overrides:
        isApplicable in class EntropyCorrection
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • computeFreeEnergyPerBaseStack

        public static double computeFreeEnergyPerBaseStack(Environment environment)
        represents the function associated with the electrostatic folding free energy per base stack.
        Parameters:
        environment -
        Returns:
        double g2 which represents the result of the function associated with the electrostatic folding free energy per base stack.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/class-use/0000755000175000017500000000000012371207646026042 5ustar marinemarine././@LongLink0000000000000000000000000000015500000000000011566 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/class-use/Owczarzy08MagnesiumCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/class-use/Owczarzy08MagnesiumCorrect0000644000175000017500000001523412371207646033162 0ustar marinemarine Uses of Class melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection

././@LongLink0000000000000000000000000000015000000000000011561 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/class-use/Tan06MagnesiumCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/class-use/Tan06MagnesiumCorrection.h0000644000175000017500000001057712371207646033013 0ustar marinemarine Uses of Class melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection

No usage of melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection
././@LongLink0000000000000000000000000000015000000000000011561 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/class-use/Tan07MagnesiumCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/class-use/Tan07MagnesiumCorrection.h0000644000175000017500000001057712371207646033014 0ustar marinemarine Uses of Class melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection

No usage of melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection
MELTING5.2.0/javadoc/melting/ionCorrection/magnesiumCorrections/package-summary.html0000644000175000017500000001251012371207646030116 0ustar marinemarine melting.ionCorrection.magnesiumCorrections

Package melting.ionCorrection.magnesiumCorrections

MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/0000755000175000017500000000000012371207646023425 5ustar marinemarineMELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/Ahsen01_NaEquivalent.html0000644000175000017500000003145312371207646030174 0ustar marinemarine Ahsen01_NaEquivalent
melting.ionCorrection.sodiumEquivalence

Class Ahsen01_NaEquivalent

  • All Implemented Interfaces:
    NamedMethod, SodiumEquivalentMethod


    public class Ahsen01_NaEquivalent
    extends SodiumEquivalent
    implements NamedMethod
    This class represents the model for a sodium equivalence ahs01. It extends SodiumEquivalent. Nicolas Von Ahsen, Carl T Wittwer and Ekkehard Schutz, "Oligonucleotide melting temperatures under PCR conditions : deoxynucleotide Triphosphate and Dimethyl sulfoxide concentrations with comparison to alternative empirical formulas", 2001, Clinical Chemistry, 47, 1956-1961.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP)
      This method is called to convert an initial sodium concentration in a new equivalent sodium concentration which takes in account the other cation concentrations.
      java.lang.String getName()
      Gets the full name of the method.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Ahsen01_NaEquivalent

        public Ahsen01_NaEquivalent()
    • Method Detail

      • computeSodiumEquivalent

        public double computeSodiumEquivalent(double Na,
                                     double Mg,
                                     double K,
                                     double Tris,
                                     double dNTP)
        Description copied from interface: SodiumEquivalentMethod
        This method is called to convert an initial sodium concentration in a new equivalent sodium concentration which takes in account the other cation concentrations.
        Specified by:
        computeSodiumEquivalent in interface SodiumEquivalentMethod
        Parameters:
        Na - : sodium concentration entered by the user
        Mg - : magnesium concentration entered by the user
        K - : potassium concentration entered by the user
        Tris - : Tris buffer concentration entered by the user.
        dNTP - : dNTP concentration entered by the user
        Returns:
        double NaEq. It is the equivalent sodium computed concentration
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/Mitsuhashi96NaEquivalent.html0000644000175000017500000003212112371207646031124 0ustar marinemarine Mitsuhashi96NaEquivalent
melting.ionCorrection.sodiumEquivalence

Class Mitsuhashi96NaEquivalent

  • All Implemented Interfaces:
    NamedMethod, SodiumEquivalentMethod


    public class Mitsuhashi96NaEquivalent
    extends SodiumEquivalent
    implements NamedMethod
    This class represents the model for a sodium equivalence mit96. It extends SodiumEquivalent. Mitsuhashi M., 1996, "Technical report: Part 1. Basic requirements for designing optimal oligonucleotide probe sequences.", J. Clin. Lab. Anal, 10, 277-284.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP)
      This method is called to convert an initial sodium concentration in a new equivalent sodium concentration which takes in account the other cation concentrations.
      java.lang.String getName()
      Gets the full name of the method.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Mitsuhashi96NaEquivalent

        public Mitsuhashi96NaEquivalent()
    • Method Detail

      • computeSodiumEquivalent

        public double computeSodiumEquivalent(double Na,
                                     double Mg,
                                     double K,
                                     double Tris,
                                     double dNTP)
        Description copied from interface: SodiumEquivalentMethod
        This method is called to convert an initial sodium concentration in a new equivalent sodium concentration which takes in account the other cation concentrations.
        Specified by:
        computeSodiumEquivalent in interface SodiumEquivalentMethod
        Parameters:
        Na - : sodium concentration entered by the user
        Mg - : magnesium concentration entered by the user
        K - : potassium concentration entered by the user
        Tris - : Tris buffer concentration entered by the user.
        dNTP - : dNTP concentration entered by the user
        Returns:
        double NaEq. It is the equivalent sodium computed concentration
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/Peyret00_NaEquivalent.html0000644000175000017500000003203212371207646030377 0ustar marinemarine Peyret00_NaEquivalent
melting.ionCorrection.sodiumEquivalence

Class Peyret00_NaEquivalent

  • All Implemented Interfaces:
    NamedMethod, SodiumEquivalentMethod


    public class Peyret00_NaEquivalent
    extends SodiumEquivalent
    implements NamedMethod
    This class represents the model for a sodium equivalence pey00. It extends SodiumEquivalent. Peyret N., 2000, "Prediction of nucleic acid hybridization : parameters and algorithms." Ph.D Thesis, Section .5.4.2, 128, Wayne State University, Detroit, MI.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP)
      This method is called to convert an initial sodium concentration in a new equivalent sodium concentration which takes in account the other cation concentrations.
      java.lang.String getName()
      Gets the full name of the method.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Peyret00_NaEquivalent

        public Peyret00_NaEquivalent()
    • Method Detail

      • computeSodiumEquivalent

        public double computeSodiumEquivalent(double Na,
                                     double Mg,
                                     double K,
                                     double Tris,
                                     double dNTP)
        Description copied from interface: SodiumEquivalentMethod
        This method is called to convert an initial sodium concentration in a new equivalent sodium concentration which takes in account the other cation concentrations.
        Specified by:
        computeSodiumEquivalent in interface SodiumEquivalentMethod
        Parameters:
        Na - : sodium concentration entered by the user
        Mg - : magnesium concentration entered by the user
        K - : potassium concentration entered by the user
        Tris - : Tris buffer concentration entered by the user.
        dNTP - : dNTP concentration entered by the user
        Returns:
        double NaEq. It is the equivalent sodium computed concentration
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/package-frame.html0000644000175000017500000000240712371207646027001 0ustar marinemarine melting.ionCorrection.sodiumEquivalence

melting.ionCorrection.sodiumEquivalence

MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/package-tree.html0000644000175000017500000001344112371207646026646 0ustar marinemarine melting.ionCorrection.sodiumEquivalence Class Hierarchy

Hierarchy For Package melting.ionCorrection.sodiumEquivalence

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/package-use.html0000644000175000017500000001253112371207646026502 0ustar marinemarine Uses of Package melting.ionCorrection.sodiumEquivalence (MELTING Java 5 API)

Uses of Package
melting.ionCorrection.sodiumEquivalence

MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/SodiumEquivalent.html0000644000175000017500000003106312371207646027614 0ustar marinemarine SodiumEquivalent
melting.ionCorrection.sodiumEquivalence

Class SodiumEquivalent

  • java.lang.Object
    • melting.ionCorrection.sodiumEquivalence.SodiumEquivalent
    • Constructor Summary

      Constructors 
      Constructor and Description
      SodiumEquivalent() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      double getSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP, double b)
      This method is called to get a sodium equivalent concentration when other cations are present.
      boolean isApplicable(java.util.HashMap<java.lang.String,java.lang.String> options)
      Check if the model to compute an equivalent sodium cencentration is applicable with the options entered by the user.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • SodiumEquivalent

        public SodiumEquivalent()
    • Method Detail

      • isApplicable

        public boolean isApplicable(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: SodiumEquivalentMethod
        Check if the model to compute an equivalent sodium cencentration is applicable with the options entered by the user.
        Specified by:
        isApplicable in interface SodiumEquivalentMethod
        Parameters:
        options - which contains the options. (default options and options entered by the user)
        Returns:
        false if one of the options entered by the user make the model inapplicable. If one of the options can make the results less reliable, a warning message will appear.
      • getSodiumEquivalent

        public double getSodiumEquivalent(double Na,
                                 double Mg,
                                 double K,
                                 double Tris,
                                 double dNTP,
                                 double b)
        This method is called to get a sodium equivalent concentration when other cations are present.
        Parameters:
        Na - : sodium concentration
        Mg - : magnesium concentration
        K - : potassium concentration
        Tris - : Tris buffer concentration
        dNTP - : dNTP concentration
        b - : a formula parameter depending on the model.
        Returns:
        double NaEq : the sodium equivalent concentration which takes in account the other cation concentrations.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/class-use/0000755000175000017500000000000012371207646025324 5ustar marinemarineMELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/class-use/Ahsen01_NaEquivalent.html0000644000175000017500000001046212371207646032070 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumEquivalence.Ahsen01_NaEquivalent (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumEquivalence.Ahsen01_NaEquivalent

No usage of melting.ionCorrection.sodiumEquivalence.Ahsen01_NaEquivalent
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/class-use/Mitsuhashi96NaEquivalent.html0000644000175000017500000001053612371207646033031 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumEquivalence.Mitsuhashi96NaEquivalent (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumEquivalence.Mitsuhashi96NaEquivalent

No usage of melting.ionCorrection.sodiumEquivalence.Mitsuhashi96NaEquivalent
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/class-use/Peyret00_NaEquivalent.html0000644000175000017500000001047512371207646032305 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumEquivalence.Peyret00_NaEquivalent (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumEquivalence.Peyret00_NaEquivalent

No usage of melting.ionCorrection.sodiumEquivalence.Peyret00_NaEquivalent
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/class-use/SodiumEquivalent.html0000644000175000017500000001621212371207646031512 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumEquivalence.SodiumEquivalent (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumEquivalence.SodiumEquivalent

MELTING5.2.0/javadoc/melting/ionCorrection/sodiumEquivalence/package-summary.html0000644000175000017500000001315512371207646027406 0ustar marinemarine melting.ionCorrection.sodiumEquivalence

Package melting.ionCorrection.sodiumEquivalence

MELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/0000755000175000017500000000000012371207646024027 5ustar marinemarineMELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/package-frame.html0000644000175000017500000000201012371207646027371 0ustar marinemarine melting.ionCorrection.mixedNaMgCorrections

melting.ionCorrection.mixedNaMgCorrections

MELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/package-tree.html0000644000175000017500000001401012371207646027241 0ustar marinemarine melting.ionCorrection.mixedNaMgCorrections Class Hierarchy

Hierarchy For Package melting.ionCorrection.mixedNaMgCorrections

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/package-use.html0000644000175000017500000000752012371207646027106 0ustar marinemarine Uses of Package melting.ionCorrection.mixedNaMgCorrections (MELTING Java 5 API)

Uses of Package
melting.ionCorrection.mixedNaMgCorrections

No usage of melting.ionCorrection.mixedNaMgCorrections
MELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/class-use/0000755000175000017500000000000012371207646025726 5ustar marinemarine././@LongLink0000000000000000000000000000015000000000000011561 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/class-use/Tan07MixedNaMgCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/class-use/Tan07MixedNaMgCorrection.h0000644000175000017500000001057712371207646032564 0ustar marinemarine Uses of Class melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection

No usage of melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection
././@LongLink0000000000000000000000000000015500000000000011566 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/class-use/Owczarzy08MixedNaMgCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/class-use/Owczarzy08MixedNaMgCorrect0000644000175000017500000001066612371207646032736 0ustar marinemarine Uses of Class melting.ionCorrection.mixedNaMgCorrections.Owczarzy08MixedNaMgCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.mixedNaMgCorrections.Owczarzy08MixedNaMgCorrection

No usage of melting.ionCorrection.mixedNaMgCorrections.Owczarzy08MixedNaMgCorrection
MELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/Tan07MixedNaMgCorrection.html0000644000175000017500000004153012371207646031373 0ustar marinemarine Tan07MixedNaMgCorrection
melting.ionCorrection.mixedNaMgCorrections

Class Tan07MixedNaMgCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Tan07MixedNaMgCorrection
    extends EntropyCorrection
    implements NamedMethod
    This class represents the mixed (Na,Mg) correction model tanmix07. It extends EntropyCorrection. Zhi-Jie Tan and Shi-Jie Chen, "RNA helix stability in Mixed Na+/Mg2+ solutions", 2007, Biophysical Journal, 92, 3615-3632.
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      protected static java.lang.String entropyCorrection
      String entropyCorrection : formula for the entropy correction
      protected static java.lang.String gFormula
      String gFormula : function associated with the electrostatic folding free energy per base stack.
      protected static java.lang.String x1Formula
      String x1Formula : formula representing the fractional contribution of Na+ ions
      protected static java.lang.String x2Formula
      String x2Formula : formula representing the fractional contribution of Mg2+ ions
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      protected double correctEntropy(Environment environment)
      corrects the computed entropy (delta S (Na = 1M)).
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • entropyCorrection

        protected static java.lang.String entropyCorrection
        String entropyCorrection : formula for the entropy correction
      • x1Formula

        protected static java.lang.String x1Formula
        String x1Formula : formula representing the fractional contribution of Na+ ions
      • x2Formula

        protected static java.lang.String x2Formula
        String x2Formula : formula representing the fractional contribution of Mg2+ ions
      • gFormula

        protected static java.lang.String gFormula
        String gFormula : function associated with the electrostatic folding free energy per base stack.
    • Constructor Detail

      • Tan07MixedNaMgCorrection

        public Tan07MixedNaMgCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Overrides:
        isApplicable in class EntropyCorrection
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/package-summary.html0000644000175000017500000001204512371207646030005 0ustar marinemarine melting.ionCorrection.mixedNaMgCorrections

Package melting.ionCorrection.mixedNaMgCorrections

MELTING5.2.0/javadoc/melting/ionCorrection/mixedNaMgCorrections/Owczarzy08MixedNaMgCorrection.html0000644000175000017500000004017012371207646032501 0ustar marinemarine Owczarzy08MixedNaMgCorrection
melting.ionCorrection.mixedNaMgCorrections

Class Owczarzy08MixedNaMgCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Owczarzy08MixedNaMgCorrection
    extends Owczarzy08MagnesiumCorrection
    implements NamedMethod
    This class represents the mixed (Na,Mg) correction model owcmix08. It extends Owczarzy08MagnesiumCorrection. Richard Owczarzy, Bernardo G Moreira, Yong You, Mark A Behlke, Joseph A walder, "Predicting stability of DNA duplexes in solutions containing magnesium and monovalent cations", 2008, Biochemistry, 47, 5336-5353.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/0000755000175000017500000000000012371207646023456 5ustar marinemarineMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/Tan07SodiumCorrection.html0000644000175000017500000004107012371207646030450 0ustar marinemarine Tan07SodiumCorrection
melting.ionCorrection.sodiumCorrections

Class Tan07SodiumCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Tan07SodiumCorrection
    extends EntropyCorrection
    implements NamedMethod
    This class represents the sodium correction model tanna07. It extends EntropyCorrection.. Zhi-Jie Tan and Shi-Jie Chen," RNA helix stability in Mixed Na+/Mg2+ solutions", 2007, Biophysical Journal, 92, 3615-3632.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static double calculateFreeEnergyPerBaseStack(Environment environment)
      represents the function associated with the electrostatic folding free energy per base stack.
      protected double correctEntropy(Environment environment)
      corrects the computed entropy (delta S (Na = 1M)).
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Tan07SodiumCorrection

        public Tan07SodiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Overrides:
        isApplicable in class EntropyCorrection
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • calculateFreeEnergyPerBaseStack

        public static double calculateFreeEnergyPerBaseStack(Environment environment)
        represents the function associated with the electrostatic folding free energy per base stack.
        Parameters:
        environment -
        Returns:
        double g2 which represents the result of the function associated with the electrostatic folding free energy per base stack.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
././@LongLink0000000000000000000000000000014600000000000011566 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/SchildkrautLifson65SodiumCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/SchildkrautLifson65SodiumCorrection.htm0000644000175000017500000003241612371207646033212 0ustar marinemarine SchildkrautLifson65SodiumCorrection
melting.ionCorrection.sodiumCorrections

Class SchildkrautLifson65SodiumCorrection

  • java.lang.Object
    • melting.ionCorrection.sodiumCorrections.SchildkrautLifson65SodiumCorrection
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class SchildkrautLifson65SodiumCorrection
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the sodium correction model schlif. It implements the CorrectionMethod interface. Schildkraut, C., and Lifson, S. (1965) Dependence of the melting temperature of DNA on salt concentration, Biopolymers 3, 195-208.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • SchildkrautLifson65SodiumCorrection

        public SchildkrautLifson65SodiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/package-frame.html0000644000175000017500000000541612371207646027035 0ustar marinemarine melting.ionCorrection.sodiumCorrections

melting.ionCorrection.sodiumCorrections

MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/package-tree.html0000644000175000017500000002673212371207646026706 0ustar marinemarine melting.ionCorrection.sodiumCorrections Class Hierarchy

Hierarchy For Package melting.ionCorrection.sodiumCorrections

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/package-use.html0000644000175000017500000000747312371207646026544 0ustar marinemarine Uses of Package melting.ionCorrection.sodiumCorrections (MELTING Java 5 API)

Uses of Package
melting.ionCorrection.sodiumCorrections

No usage of melting.ionCorrection.sodiumCorrections
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/Tan06SodiumCorrection.html0000644000175000017500000004120412371207646030446 0ustar marinemarine Tan06SodiumCorrection
melting.ionCorrection.sodiumCorrections

Class Tan06SodiumCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Tan06SodiumCorrection
    extends EntropyCorrection
    implements NamedMethod
    This class represents the sodium correction model tanna06. It extends EntropyCorrection. Zhi-Jie Tan and Shi-Jie Chen, "Nucleic acid helix stability: effects of Salt concentration, cation valence and size, and chain length", 2006, Biophysical Journal, 90, 1175-1190.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static double calculateFreeEnergyPerBaseStack(Environment environment)
      represents the function associated with the electrostatic folding free energy per base stack.
      protected double correctEntropy(Environment environment)
      corrects the computed entropy (delta S (Na = 1M)).
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Tan06SodiumCorrection

        public Tan06SodiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Overrides:
        isApplicable in class EntropyCorrection
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • calculateFreeEnergyPerBaseStack

        public static double calculateFreeEnergyPerBaseStack(Environment environment)
        represents the function associated with the electrostatic folding free energy per base stack.
        Parameters:
        environment -
        Returns:
        double g2 which represents the result of the function associated with the electrostatic folding free energy per base stack.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/Santalucia98_04SodiumCorrection.html0000644000175000017500000003722712371207646032340 0ustar marinemarine Santalucia98_04SodiumCorrection
melting.ionCorrection.sodiumCorrections

Class Santalucia98_04SodiumCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Santalucia98_04SodiumCorrection
    extends EntropyCorrection
    implements NamedMethod
    This class represents the sodium correction model san04. It extends EntropyCorrection. John Santalucia, Jr., "A unified view of polymer, dumbbell, and oligonucleotide DNA nearest-neighbor thermodynamics.", 1998, Proc. Natl. Acad. Sci. USA, 95, 1460-1465 Santalucia et al (2004). Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      protected double correctEntropy(Environment environment)
      corrects the computed entropy (delta S (Na = 1M)).
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Santalucia98_04SodiumCorrection

        public Santalucia98_04SodiumCorrection()
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/0000755000175000017500000000000012371207646025355 5ustar marinemarineMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Tan07SodiumCorrection.html0000644000175000017500000001047512371207646032354 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.Tan07SodiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.Tan07SodiumCorrection

No usage of melting.ionCorrection.sodiumCorrections.Tan07SodiumCorrection
././@LongLink0000000000000000000000000000016000000000000011562 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/SchildkrautLifson65SodiumCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/SchildkrautLifson65SodiumCorr0000644000175000017500000001072712371207646033121 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.SchildkrautLifson65SodiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.SchildkrautLifson65SodiumCorrection

No usage of melting.ionCorrection.sodiumCorrections.SchildkrautLifson65SodiumCorrection
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Tan06SodiumCorrection.html0000644000175000017500000001047512371207646032353 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.Tan06SodiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.Tan06SodiumCorrection

No usage of melting.ionCorrection.sodiumCorrections.Tan06SodiumCorrection
././@LongLink0000000000000000000000000000015400000000000011565 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Santalucia98_04SodiumCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Santalucia98_04SodiumCorrecti0000644000175000017500000001065312371207646032731 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.Santalucia98_04SodiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.Santalucia98_04SodiumCorrection

No usage of melting.ionCorrection.sodiumCorrections.Santalucia98_04SodiumCorrection
././@LongLink0000000000000000000000000000015100000000000011562 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Santalucia96SodiumCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Santalucia96SodiumCorrection.0000644000175000017500000001061212371207646033032 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.Santalucia96SodiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.Santalucia96SodiumCorrection

No usage of melting.ionCorrection.sodiumCorrections.Santalucia96SodiumCorrection
././@LongLink0000000000000000000000000000015700000000000011570 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/FrankKamenetskii71SodiumCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/FrankKamenetskii71SodiumCorre0000644000175000017500000001071412371207646033055 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.FrankKamenetskii71SodiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.FrankKamenetskii71SodiumCorrection

No usage of melting.ionCorrection.sodiumCorrections.FrankKamenetskii71SodiumCorrection
././@LongLink0000000000000000000000000000015100000000000011562 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Owczarzy04SodiumCorrection20.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Owczarzy04SodiumCorrection20.0000644000175000017500000001061212371207646032725 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection20 (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection20

No usage of melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection20
././@LongLink0000000000000000000000000000015100000000000011562 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Owczarzy04SodiumCorrection22.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Owczarzy04SodiumCorrection22.0000644000175000017500000001061212371207646032727 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection22 (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection22

No usage of melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection22
././@LongLink0000000000000000000000000000015100000000000011562 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Owczarzy04SodiumCorrection21.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Owczarzy04SodiumCorrection21.0000644000175000017500000001061212371207646032726 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection21 (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection21

No usage of melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection21
././@LongLink0000000000000000000000000000015100000000000011562 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Owczarzy04SodiumCorrection19.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Owczarzy04SodiumCorrection19.0000644000175000017500000001061212371207646032735 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection19 (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection19

No usage of melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection19
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Wetmur91SodiumCorrection.html0000644000175000017500000001053612371207646033116 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.Wetmur91SodiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.Wetmur91SodiumCorrection

No usage of melting.ionCorrection.sodiumCorrections.Wetmur91SodiumCorrection
././@LongLink0000000000000000000000000000016700000000000011571 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/MarmurSchildkrautDoty98_62SodiumCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/MarmurSchildkrautDoty98_62Sod0000644000175000017500000001104412371207646032737 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.MarmurSchildkrautDoty98_62SodiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.MarmurSchildkrautDoty98_62SodiumCorrection

No usage of melting.ionCorrection.sodiumCorrections.MarmurSchildkrautDoty98_62SodiumCorrection
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/class-use/Ahsen01SodiumCorrection.html0000644000175000017500000001052312371207646032654 0ustar marinemarine Uses of Class melting.ionCorrection.sodiumCorrections.Ahsen01SodiumCorrection (MELTING Java 5 API)

Uses of Class
melting.ionCorrection.sodiumCorrections.Ahsen01SodiumCorrection

No usage of melting.ionCorrection.sodiumCorrections.Ahsen01SodiumCorrection
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/Santalucia96SodiumCorrection.html0000644000175000017500000003211012371207646032015 0ustar marinemarine Santalucia96SodiumCorrection
melting.ionCorrection.sodiumCorrections

Class Santalucia96SodiumCorrection

  • java.lang.Object
    • melting.ionCorrection.sodiumCorrections.Santalucia96SodiumCorrection
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Santalucia96SodiumCorrection
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the sodium correction model san96. It implements the CorrectionMethod interface. SantaLucia et al.(1996). Biochemistry 35 : 3555-3562
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Santalucia96SodiumCorrection

        public Santalucia96SodiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/FrankKamenetskii71SodiumCorrection.html0000644000175000017500000003253612371207646033164 0ustar marinemarine FrankKamenetskii71SodiumCorrection
melting.ionCorrection.sodiumCorrections

Class FrankKamenetskii71SodiumCorrection

  • java.lang.Object
    • melting.ionCorrection.sodiumCorrections.FrankKamenetskii71SodiumCorrection
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class FrankKamenetskii71SodiumCorrection
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the sodium correction model kam71. It implements the CorrectionMethod interface. Frank-Kamenetskii, M. D. (1971) Simplification of the empirical relationship between melting temperature of DNA, its GC content and concentration of sodium ions in solution, Biopolymers 10, 2623-2624.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • FrankKamenetskii71SodiumCorrection

        public FrankKamenetskii71SodiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/package-summary.html0000644000175000017500000002137112371207646027436 0ustar marinemarine melting.ionCorrection.sodiumCorrections

Package melting.ionCorrection.sodiumCorrections

MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/Owczarzy04SodiumCorrection20.html0000644000175000017500000003241412371207646031717 0ustar marinemarine Owczarzy04SodiumCorrection20
melting.ionCorrection.sodiumCorrections

Class Owczarzy04SodiumCorrection20

  • java.lang.Object
    • melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection20
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Owczarzy04SodiumCorrection20
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the sodium correction model owc2004. It implements the CorrectionMethod interface. Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph A.Walder, "Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures", Biochemistry, 2004, 43, 3537-3554.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Owczarzy04SodiumCorrection20

        public Owczarzy04SodiumCorrection20()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/Owczarzy04SodiumCorrection22.html0000644000175000017500000003241412371207646031721 0ustar marinemarine Owczarzy04SodiumCorrection22
melting.ionCorrection.sodiumCorrections

Class Owczarzy04SodiumCorrection22

  • java.lang.Object
    • melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection22
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Owczarzy04SodiumCorrection22
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the sodium correction model owc2204. It implements the CorrectionMethod interface. Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph A.Walder, "Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures", Biochemistry, 2004, 43, 3537-3554.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Owczarzy04SodiumCorrection22

        public Owczarzy04SodiumCorrection22()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/Owczarzy04SodiumCorrection21.html0000644000175000017500000003241412371207646031720 0ustar marinemarine Owczarzy04SodiumCorrection21
melting.ionCorrection.sodiumCorrections

Class Owczarzy04SodiumCorrection21

  • java.lang.Object
    • melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection21
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Owczarzy04SodiumCorrection21
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the sodium correction model owc2104. It implements the CorrectionMethod interface. Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph A.Walder, "Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures", Biochemistry, 2004, 43, 3537-3554.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Owczarzy04SodiumCorrection21

        public Owczarzy04SodiumCorrection21()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/Owczarzy04SodiumCorrection19.html0000644000175000017500000003245012371207646031727 0ustar marinemarine Owczarzy04SodiumCorrection19
melting.ionCorrection.sodiumCorrections

Class Owczarzy04SodiumCorrection19

  • java.lang.Object
    • melting.ionCorrection.sodiumCorrections.Owczarzy04SodiumCorrection19
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Owczarzy04SodiumCorrection19
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the sodium correction model owc1904. It implements the CorrectionMethod interface. Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph A.Walder, "Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures", Biochemistry, 2004, 43, 3537-3554.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Owczarzy04SodiumCorrection19

        public Owczarzy04SodiumCorrection19()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/Wetmur91SodiumCorrection.html0000644000175000017500000003136012371207646031215 0ustar marinemarine Wetmur91SodiumCorrection
melting.ionCorrection.sodiumCorrections

Class Wetmur91SodiumCorrection

  • java.lang.Object
    • melting.ionCorrection.sodiumCorrections.Wetmur91SodiumCorrection
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Wetmur91SodiumCorrection
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the sodium correction model wet91. It implements the CorrectionMethod interface. James G. Wetmur, "DNA Probes : applications of the principles of nucleic acid hybridization", 1991, Critical reviews in biochemistry and molecular biology, 26, 227-259
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Wetmur91SodiumCorrection

        public Wetmur91SodiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
././@LongLink0000000000000000000000000000015500000000000011566 Lustar rootrootMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/MarmurSchildkrautDoty98_62SodiumCorrection.htmlMELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/MarmurSchildkrautDoty98_62SodiumCorrect0000644000175000017500000003311112371207646033074 0ustar marinemarine MarmurSchildkrautDoty98_62SodiumCorrection
melting.ionCorrection.sodiumCorrections

Class MarmurSchildkrautDoty98_62SodiumCorrection

  • java.lang.Object
    • melting.ionCorrection.sodiumCorrections.MarmurSchildkrautDoty98_62SodiumCorrection
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class MarmurSchildkrautDoty98_62SodiumCorrection
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the sodium correction model marschdot. It implements the CorrectionMethod interface. Blake, R. D., and Delcourt, S. G. (1998) Thermal stability of DNA, Nucleic Acids Res. 26, 3323-3332 and corrigendum. Marmur, J., and Doty, P. (1962) Determination of the base composition of deoxyribonucleic acid from its thermal denaturation temperature, J. Mol. Biol. 5, 109-118.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MarmurSchildkrautDoty98_62SodiumCorrection

        public MarmurSchildkrautDoty98_62SodiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/ionCorrection/sodiumCorrections/Ahsen01SodiumCorrection.html0000644000175000017500000003306512371207646030763 0ustar marinemarine Ahsen01SodiumCorrection
melting.ionCorrection.sodiumCorrections

Class Ahsen01SodiumCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Ahsen01SodiumCorrection
    extends EntropyCorrection
    implements NamedMethod
    This class represents the sodium correction model ahs01. It extends EntropyCorrection. Nicolas Von Ahsen, Carl T Wittwer and Ekkehard Schutz, "Oligonucleotide melting temperatures under PCR conditions : deoxynucleotide Triphosphate and Dimethyl sulfoxide concentrations with comparison to alternative empirical formulas", 2001, Clinical Chemistry, 47, 1956-1961.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      protected double correctEntropy(Environment environment)
      corrects the computed entropy (delta S (Na = 1M)).
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Ahsen01SodiumCorrection

        public Ahsen01SodiumCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Overrides:
        isApplicable in class EntropyCorrection
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/package-use.html0000644000175000017500000010765712371207646020221 0ustar marinemarine Uses of Package melting (MELTING Java 5 API)

Uses of Package
melting

MELTING5.2.0/javadoc/melting/DataCollect.html0000644000175000017500000014127612371207646020206 0ustar marinemarine DataCollect
melting

Class DataCollect

  • java.lang.Object
    • melting.DataCollect


  • public class DataCollect
    extends java.lang.Object
    This class is useful to extract the different thermodynamic parameters from the HashMap which contains them.
    • Constructor Summary

      Constructors 
      Constructor and Description
      DataCollect() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      void addData(java.util.HashMap<java.lang.String,Thermodynamics> parameters)
      add all of the mappings from the specified HashMap to the data of DataCollect.
      Thermodynamics getAsymmetry()
      to get the Thermodynamics object containing the parameters for the internal loop asymmetry.
      Thermodynamics getAzobenzeneValue(java.lang.String seq1, java.lang.String seq2)
      to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing an azobenzene ("X_C" or "X_T").
      Thermodynamics getBonus(java.lang.String base1, java.lang.String lastBase, java.lang.String seqLoop, java.lang.String type)
      to get the Thermodynamics object containing the parameters for a Hairpin loop 'seqLoop' preceded by the base 'base1' and followed by the base 'lastBase'.
      Thermodynamics getBulgeLoopvalue(java.lang.String size)
      to get the Thermodynamics object containing the parameters for a bulge loop of size 'size'.
      Thermodynamics getClosureValue(java.lang.String base1, java.lang.String base2)
      to get the Thermodynamics object containing the parameters for the base pair (base1, base2) next to the mismatching base pair.
      Thermodynamics getCNGvalue(java.lang.String repeats, java.lang.String seq1)
      to get the Thermodynamics object containing the parameters for the CNG pattern 'seq1'.
      Thermodynamics getDanglingValue(java.lang.String seq1, java.lang.String seq2)
      to get the Thermodynamics object containing the parameters for the dangling end present in the duplex composed of seq1 and seq2.
      java.util.HashMap<java.lang.String,Thermodynamics> getData()
      This method is called to get the data of DataCollect.
      Thermodynamics getFirstMismatch(java.lang.String seq1, java.lang.String seq2, java.lang.String loop)
      to get the Thermodynamics object containing the parameters for the first non canonical pair in the internal loop.
      Thermodynamics getHairpinLoopvalue(java.lang.String size)
      to get the Thermodynamics object containing the parameters for a Hairpin loop of size 'size'.
      Thermodynamics getHydroxyadenosineValue(java.lang.String seq1, java.lang.String seq2)
      to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a hydroxyadenine ("A*").
      Thermodynamics getInitiation()
      to get the Thermodynamics object containing the parameters for the hybridization initiation.
      Thermodynamics getInitiation(java.lang.String type)
      to get the Thermodynamics object containing the parameters for the initiation with the specified type of initiation.
      Thermodynamics getInitiationBulgevalue(java.lang.String size)
      to get the Thermodynamics object containing the parameters for the initiation of a bulge loop of size 'size'.
      Thermodynamics getInitiationLoopValue()
      to get the Thermodynamics object containing the parameters for the initiation of an internal loop.
      Thermodynamics getInitiationLoopValue(java.lang.String size)
      to get the Thermodynamics object containing the parameters for the initiation of an internal loop with a specified size.
      Thermodynamics getInternalLoopValue(java.lang.String size)
      to get the Thermodynamics object containing the parameters for an internal loop with a specified size.
      Thermodynamics getLockedAcidValue(java.lang.String seq1, java.lang.String seq2)
      to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a locked nucleic acid ("AL", "TL", "GL" or "CL").
      Thermodynamics getMismatchParameterValue(java.lang.String base1, java.lang.String base2)
      to get the Thermodynamics object containing the parameters for the mismatching base pair (base1, base2).
      Thermodynamics getMismatchValue(java.lang.String seq1, java.lang.String seq2)
      to get the Thermodynamics object containing the parameters for the mismatch(es) present in the duplex composed of seq1 and seq2.
      Thermodynamics getMismatchValue(java.lang.String seq1, java.lang.String seq2, java.lang.String closing)
      to get the Thermodynamics object containing the parameters for the the duplex composed of seq1 and seq2 with the specified type of closing base pairs.
      Thermodynamics getModifiedvalue(java.lang.String seq1, java.lang.String seq2)
      to get the Thermodynamics object containing the parameters for the crick's pair composed of the String seq1 and the String seq2 with one of the sequences containing a specific nucleic acid.
      Thermodynamics getModifiedvalue(java.lang.String seq1, java.lang.String seq2, java.lang.String sens)
      to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a specific nucleic acid and a dangling end.
      Thermodynamics getNNvalue(java.lang.String seq1, java.lang.String seq2)
      to get the Thermodynamics containing the parameters for the crick's pair composed of the String seq1 and the String seq2.
      Thermodynamics getPenalty(java.lang.String type)
      to get the Thermodynamics object containing the parameters for the penalty of type 'type'.
      Thermodynamics getPenalty(java.lang.String type, java.lang.String parameter)
      to get the Thermodynamics object containing the parameters for a penalty of type 'type' for the specified parameter.
      Thermodynamics getSecondDanglingValue(java.lang.String seq1, java.lang.String seq2, java.lang.String sens)
      to get the Thermodynamics object containing the parameters for the dangling end present in the duplex composed of seq1 and seq2 with the specified sens.
      Thermodynamics getSingleBulgeLoopvalue(java.lang.String seq1, java.lang.String seq2)
      to get the Thermodynamics object containing the parameters for the single bulge (seq1, seq2).
      Thermodynamics getsymmetry()
      to get the Thermodynamics object containing the parameters for the symmetry correction.
      Thermodynamics getTerminal(java.lang.String type)
      to get the Thermodynamics containing the parameters for the specified type of terminal base pair.
      Thermodynamics getTerminalMismatchvalue(java.lang.String seq1, java.lang.String seq2)
      to get the Thermodynamics object containing the parameters for the terminal mismatching base pair (seq1, seq2) of a hairpin loop.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • DataCollect

        public DataCollect()
    • Method Detail

      • getData

        public java.util.HashMap<java.lang.String,Thermodynamics> getData()
        This method is called to get the data of DataCollect.
        Returns:
        the data HashMap of DataCollect which contains the thermodynamic parameters.
      • addData

        public void addData(java.util.HashMap<java.lang.String,Thermodynamics> parameters)
        add all of the mappings from the specified HashMap to the data of DataCollect.
      • getTerminal

        public Thermodynamics getTerminal(java.lang.String type)
        to get the Thermodynamics containing the parameters for the specified type of terminal base pair.
        Parameters:
        type - : type of the terminal base pair.
        Returns:
        Thermodynamics object containing the parameters for the specified type of terminal base pair.
      • getNNvalue

        public Thermodynamics getNNvalue(java.lang.String seq1,
                                java.lang.String seq2)
        to get the Thermodynamics containing the parameters for the crick's pair composed of the String seq1 and the String seq2.
        Parameters:
        seq1 - : nucleic acids from the sequence (5'3') in the Crick's pair.
        seq2 - : nucleic acids from the complementary sequence (3'5') in the Crick's pair.
        Returns:
        Thermodynamics object containing the parameters for the crick's pair composed of the String seq1 and the String seq2.
      • getInitiation

        public Thermodynamics getInitiation()
        to get the Thermodynamics object containing the parameters for the hybridization initiation.
        Returns:
        Thermodynamics object containing the parameters for the hybridization initiation.
      • getInitiation

        public Thermodynamics getInitiation(java.lang.String type)
        to get the Thermodynamics object containing the parameters for the initiation with the specified type of initiation.
        Parameters:
        type - : type of initiation
        Returns:
        Thermodynamics object containing the parameters for the initiation with the specified type of initiation.
      • getsymmetry

        public Thermodynamics getsymmetry()
        to get the Thermodynamics object containing the parameters for the symmetry correction.
        Returns:
        Thermodynamics object containing the parameters for the symmetry correction.
      • getModifiedvalue

        public Thermodynamics getModifiedvalue(java.lang.String seq1,
                                      java.lang.String seq2)
        to get the Thermodynamics object containing the parameters for the crick's pair composed of the String seq1 and the String seq2 with one of the sequences containing a specific nucleic acid.
        Parameters:
        seq1 - : sequence (5'3').
        seq2 - : complementary sequence (3'5').
        Returns:
        Thermodynamics object containing the parameters for the crick's pair composed of the String seq1 and the String seq2 with one of the sequences containing a specific nucleic acid.
      • getModifiedvalue

        public Thermodynamics getModifiedvalue(java.lang.String seq1,
                                      java.lang.String seq2,
                                      java.lang.String sens)
        to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a specific nucleic acid and a dangling end.
        Parameters:
        seq1 - : sequence (5'3').
        seq2 - : complementary sequence (3'5').
        sens - : sens of the dangling end
        Returns:
        Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a specific nucleic acid and a dangling end.
      • getAzobenzeneValue

        public Thermodynamics getAzobenzeneValue(java.lang.String seq1,
                                        java.lang.String seq2)
        to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing an azobenzene ("X_C" or "X_T").
        Parameters:
        seq1 - : sequence (5'3').
        seq2 - : complementary sequence (3'5').
        Returns:
        Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing an azobenzene ("X_C" or "X_T").
      • getLockedAcidValue

        public Thermodynamics getLockedAcidValue(java.lang.String seq1,
                                        java.lang.String seq2)
        to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a locked nucleic acid ("AL", "TL", "GL" or "CL").
        Parameters:
        seq1 - : sequence (5'3').
        seq2 - : complementary sequence (3'5').
        Returns:
        Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a locked nucleic acid ("AL", "TL", "GL" or "CL").
      • getHydroxyadenosineValue

        public Thermodynamics getHydroxyadenosineValue(java.lang.String seq1,
                                              java.lang.String seq2)
        to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a hydroxyadenine ("A*").
        Parameters:
        seq1 - : sequence (5'3').
        seq2 - : complementary sequence (3'5').
        Returns:
        Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a hydroxyadenine ("A*").
      • getSecondDanglingValue

        public Thermodynamics getSecondDanglingValue(java.lang.String seq1,
                                            java.lang.String seq2,
                                            java.lang.String sens)
        to get the Thermodynamics object containing the parameters for the dangling end present in the duplex composed of seq1 and seq2 with the specified sens.
        Parameters:
        seq1 - : sequence (5'3').
        seq2 - : complementary sequence (3'5').
        sens - : sens of the dangling end
        Returns:
        Thermodynamics object containing the parameters for the dangling end present in the duplex composed of seq1 and seq2 with the specified sens.
      • getDanglingValue

        public Thermodynamics getDanglingValue(java.lang.String seq1,
                                      java.lang.String seq2)
        to get the Thermodynamics object containing the parameters for the dangling end present in the duplex composed of seq1 and seq2.
        Parameters:
        seq1 - : sequence (5'3').
        seq2 - : complementary sequence (3'5').
        Returns:
        Thermodynamics object containing the parameters for the dangling end present in the duplex composed of seq1 and seq2.
      • getMismatchValue

        public Thermodynamics getMismatchValue(java.lang.String seq1,
                                      java.lang.String seq2)
        to get the Thermodynamics object containing the parameters for the mismatch(es) present in the duplex composed of seq1 and seq2.
        Parameters:
        seq1 - : sequence (5'3').
        seq2 - : complementary sequence (3'5').
        Returns:
        Thermodynamics object containing the parameters for the mismatch(es) present in the duplex composed of seq1 and seq2.
      • getInternalLoopValue

        public Thermodynamics getInternalLoopValue(java.lang.String size)
        to get the Thermodynamics object containing the parameters for an internal loop with a specified size.
        Parameters:
        size - : size of the internal loop.
        Returns:
        Thermodynamics object containing the parameters for an internal loop with a specified size
      • getInitiationLoopValue

        public Thermodynamics getInitiationLoopValue(java.lang.String size)
        to get the Thermodynamics object containing the parameters for the initiation of an internal loop with a specified size.
        Parameters:
        size - : size of the internal loop.
        Returns:
        Thermodynamics object containing the parameters for the initiation of an internal loop with a specified size
      • getInitiationLoopValue

        public Thermodynamics getInitiationLoopValue()
        to get the Thermodynamics object containing the parameters for the initiation of an internal loop.
        Returns:
        Thermodynamics object containing the parameters for the initiation of an internal loop
      • getMismatchParameterValue

        public Thermodynamics getMismatchParameterValue(java.lang.String base1,
                                               java.lang.String base2)
        to get the Thermodynamics object containing the parameters for the mismatching base pair (base1, base2).
        Parameters:
        base1 - : from the sequence (5'3')
        base2 - : from the complementary sequence (3'5')
        Returns:
        Thermodynamics object containing the parameters for the mismatching base pair (base1, base2).
      • getClosureValue

        public Thermodynamics getClosureValue(java.lang.String base1,
                                     java.lang.String base2)
        to get the Thermodynamics object containing the parameters for the base pair (base1, base2) next to the mismatching base pair.
        Parameters:
        base1 - : from the sequence (5'3')
        base2 - : from the complementary sequence (3'5')
        Returns:
        Thermodynamics object containing the parameters for the base pair (base1, base2) next to the mismatching base pair.
      • getMismatchValue

        public Thermodynamics getMismatchValue(java.lang.String seq1,
                                      java.lang.String seq2,
                                      java.lang.String closing)
        to get the Thermodynamics object containing the parameters for the the duplex composed of seq1 and seq2 with the specified type of closing base pairs.
        Parameters:
        seq1 - : from the sequence (5'3')
        seq2 - : from the complementary sequence (3'5')
        closing - : type of the base pair next to the mismatching base pair..
        Returns:
        Thermodynamics object containing the parameters for the the duplex composed of seq1 and seq2 with the specified type of closing base pairs.
      • getPenalty

        public Thermodynamics getPenalty(java.lang.String type)
        to get the Thermodynamics object containing the parameters for the penalty of type 'type'.
        Parameters:
        type - : type of the penalty
        Returns:
        Thermodynamics object containing the penalty of type 'type'.
      • getAsymmetry

        public Thermodynamics getAsymmetry()
        to get the Thermodynamics object containing the parameters for the internal loop asymmetry.
        Returns:
        Thermodynamics object containing the parameters for the internal loop asymmetry.
      • getFirstMismatch

        public Thermodynamics getFirstMismatch(java.lang.String seq1,
                                      java.lang.String seq2,
                                      java.lang.String loop)
        to get the Thermodynamics object containing the parameters for the first non canonical pair in the internal loop.
        Parameters:
        seq1 - : from the sequence (5'3')
        seq2 - : from the complementary sequence (3'5')
        loop - : type of internal loop.
        Returns:
        Thermodynamics object containing the parameters for the first non canonical pair in the internal loop.
      • getHairpinLoopvalue

        public Thermodynamics getHairpinLoopvalue(java.lang.String size)
        to get the Thermodynamics object containing the parameters for a Hairpin loop of size 'size'.
        Parameters:
        size - : size of the hairpin loop.
        Returns:
        Thermodynamics object containing the parameters for a Hairpin loop of size 'size'.
      • getBonus

        public Thermodynamics getBonus(java.lang.String base1,
                              java.lang.String lastBase,
                              java.lang.String seqLoop,
                              java.lang.String type)
        to get the Thermodynamics object containing the parameters for a Hairpin loop 'seqLoop' preceded by the base 'base1' and followed by the base 'lastBase'.
        Parameters:
        base1 - : base preceding the hairpin loop. (from the sequence (5'3'))
        lastBase - : base following the hairpin loop. (from the sequence (5'3'))
        seqLoop - : hairpin loop sequence.
        type - : type of hairpin loop
        Returns:
        Thermodynamics object containing the parameters for a Hairpin loop 'seqLoop' preceded by the base 'base1' and followed by the base 'lastBase'.
      • getPenalty

        public Thermodynamics getPenalty(java.lang.String type,
                                java.lang.String parameter)
        to get the Thermodynamics object containing the parameters for a penalty of type 'type' for the specified parameter.
        Parameters:
        type - : type of penalty
        parameter -
        Returns:
        Thermodynamics object containing the parameters for a penalty of type 'type' for the specified parameter.
      • getTerminalMismatchvalue

        public Thermodynamics getTerminalMismatchvalue(java.lang.String seq1,
                                              java.lang.String seq2)
        to get the Thermodynamics object containing the parameters for the terminal mismatching base pair (seq1, seq2) of a hairpin loop.
        Parameters:
        seq1 - : (5'3') orientation
        seq2 - : (3'5') orientation
        Returns:
        Thermodynamics object containing the parameters for the terminal mismatching base pair (seq1, seq2) of a hairpin loop.
      • getCNGvalue

        public Thermodynamics getCNGvalue(java.lang.String repeats,
                                 java.lang.String seq1)
        to get the Thermodynamics object containing the parameters for the CNG pattern 'seq1'. 'repeats' is the number of CNG repeats in the sequence.
        Parameters:
        repeats - : number of CNG repeats in the sequence.
        seq1 - : CNG pattern (5'3')
        Returns:
        Thermodynamics object containing the parameters for the CNG pattern 'seq1'.
      • getSingleBulgeLoopvalue

        public Thermodynamics getSingleBulgeLoopvalue(java.lang.String seq1,
                                             java.lang.String seq2)
        to get the Thermodynamics object containing the parameters for the single bulge (seq1, seq2).
        Parameters:
        seq1 - : from the sequence (5'3')
        seq2 - : from the complementary sequence (3'5')
        Returns:
        Thermodynamics object containing the parameters for the single bulge (seq1, seq2).
      • getBulgeLoopvalue

        public Thermodynamics getBulgeLoopvalue(java.lang.String size)
        to get the Thermodynamics object containing the parameters for a bulge loop of size 'size'.
        Parameters:
        size - : size of the bulge loop
        Returns:
        Thermodynamics object containing the parameters for a bulge loop of size 'size'.
      • getInitiationBulgevalue

        public Thermodynamics getInitiationBulgevalue(java.lang.String size)
        to get the Thermodynamics object containing the parameters for the initiation of a bulge loop of size 'size'.
        Parameters:
        size - : size of the bulge loop
        Returns:
        Thermodynamics object containing the parameters for the initiation of a bulge loop of size 'size'.
MELTING5.2.0/javadoc/melting/Helper.html0000644000175000017500000002722612371207646017244 0ustar marinemarine Helper
melting

Class Helper

  • java.lang.Object
    • melting.Helper


  • public class Helper
    extends java.lang.Object
    This class contains useful public static methods.
    • Constructor Summary

      Constructors 
      Constructor and Description
      Helper() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static double computesNaEquivalent(Environment environment)
      computes a sodium equivalent concentration from the different ion concentrations of the Environment object.
      static java.lang.String extractsOptionFileName(java.lang.String methodName)
      This method is called to extract the new file name to the method or model option entered by the user.
      static java.lang.String extractsOptionMethodName(java.lang.String methodName)
      This method is called to extract the method or model name to the method or model option entered by the user.
      static boolean useOtherDataFile(java.lang.String methodName)
      to check if the user wants to use another thermodynamic parameters file with the used model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Helper

        public Helper()
    • Method Detail

      • useOtherDataFile

        public static boolean useOtherDataFile(java.lang.String methodName)
        to check if the user wants to use another thermodynamic parameters file with the used model. The new file name is specified in the methodName, preceded by the model name and ":"
        Parameters:
        methodName - : the method or model option entered by the user.
        Returns:
        true if the methodName String contains ":". (a new file name has been entered by the user) Ex : san04 => the model name (no specified file name, the default file name of the san04 model is used) Ex : san04:file.xml => the model name followed by a new file name. (the san04 model will be used with the thermodynamic parameters of the new file file.xml)
      • extractsOptionFileName

        public static java.lang.String extractsOptionFileName(java.lang.String methodName)
        This method is called to extract the new file name to the method or model option entered by the user.
        Parameters:
        methodName - : the method or model option entered by the user.
        Returns:
        String new file name (or pathway + new file name) containing the thermodynamic parameters.
      • extractsOptionMethodName

        public static java.lang.String extractsOptionMethodName(java.lang.String methodName)
        This method is called to extract the method or model name to the method or model option entered by the user.
        Parameters:
        methodName - : the method or model option entered by the user.
        Returns:
        String method or model name.
      • computesNaEquivalent

        public static double computesNaEquivalent(Environment environment)
        computes a sodium equivalent concentration from the different ion concentrations of the Environment object.
        Parameters:
        environment -
        Returns:
        double sodium equivalent concentration.
MELTING5.2.0/javadoc/melting/Thermodynamics.html0000644000175000017500000003043212371207646021004 0ustar marinemarine Thermodynamics
melting

Class Thermodynamics

  • java.lang.Object
    • melting.Thermodynamics
  • Direct Known Subclasses:
    ThermoResult


    public class Thermodynamics
    extends java.lang.Object
    This class represents the thermodynamic energy. It allows to stock the enthalpy and entropy values of a thermodynamic parameter (a calorimetric value from one of the thermodynamic tables). It contains a enthalpy double and a entropy double as instance variables.
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      protected double enthalpy
      protected double enthalpy : the enthalpy value (delta H).
      protected double entropy
      protected double entropy : the entropy value (delta S).
    • Constructor Summary

      Constructors 
      Constructor and Description
      Thermodynamics(double H, double S) 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      double getEnthalpy()
      This method is called to get the enthalpy of Thermodynamics.
      double getEntropy()
      This method is called to get the entropy of Thermodynamics.
      void setEnthalpy(double enthalpy)
      This method is called to change the enthalpy of Thermodynamics.
      void setEntropy(double entropy)
      This method is called to change the entropy of Thermodynamics.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • enthalpy

        protected double enthalpy
        protected double enthalpy : the enthalpy value (delta H). (initialised from a file containing the thermodynamic parameters)
      • entropy

        protected double entropy
        protected double entropy : the entropy value (delta S). (initialised from a file containing the thermodynamic parameters)
    • Constructor Detail

      • Thermodynamics

        public Thermodynamics(double H,
                      double S)
    • Method Detail

      • getEnthalpy

        public double getEnthalpy()
        This method is called to get the enthalpy of Thermodynamics.
        Returns:
        the enthalpy of Thermodynamics.
      • setEnthalpy

        public void setEnthalpy(double enthalpy)
        This method is called to change the enthalpy of Thermodynamics.
        Parameters:
        enthalpy - : new enthalpy value
      • getEntropy

        public double getEntropy()
        This method is called to get the entropy of Thermodynamics.
        Returns:
        the entropy of Thermodynamics.
      • setEntropy

        public void setEntropy(double entropy)
        This method is called to change the entropy of Thermodynamics.
        Parameters:
        entropy - : new entropy value
MELTING5.2.0/javadoc/melting/class-use/0000755000175000017500000000000012371207646017025 5ustar marinemarineMELTING5.2.0/javadoc/melting/class-use/MeltingFormatter.html0000644000175000017500000000751412371207646023205 0ustar marinemarine Uses of Class melting.MeltingFormatter (MELTING Java 5 API)

Uses of Class
melting.MeltingFormatter

No usage of melting.MeltingFormatter
MELTING5.2.0/javadoc/melting/class-use/FileReader.html0000644000175000017500000000741212371207646021721 0ustar marinemarine Uses of Class melting.FileReader (MELTING Java 5 API)

Uses of Class
melting.FileReader

No usage of melting.FileReader
MELTING5.2.0/javadoc/melting/class-use/ThermoResult.html0000644000175000017500000043000712371207646022354 0ustar marinemarine Uses of Class melting.ThermoResult (MELTING Java 5 API)

Uses of Class
melting.ThermoResult

MELTING5.2.0/javadoc/melting/class-use/Environment.html0000644000175000017500000024515212371207646022230 0ustar marinemarine Uses of Class melting.Environment (MELTING Java 5 API)

Uses of Class
melting.Environment

MELTING5.2.0/javadoc/melting/class-use/DataCollect.html0000644000175000017500000002417612371207646022104 0ustar marinemarine Uses of Class melting.DataCollect (MELTING Java 5 API)

Uses of Class
melting.DataCollect

MELTING5.2.0/javadoc/melting/class-use/Helper.html0000644000175000017500000000733612371207646021143 0ustar marinemarine Uses of Class melting.Helper (MELTING Java 5 API)

Uses of Class
melting.Helper

No usage of melting.Helper
MELTING5.2.0/javadoc/melting/class-use/Thermodynamics.html0000644000175000017500000010650412371207646022707 0ustar marinemarine Uses of Class melting.Thermodynamics (MELTING Java 5 API)

Uses of Class
melting.Thermodynamics

MELTING5.2.0/javadoc/melting/class-use/Main.html0000644000175000017500000000731012371207646020600 0ustar marinemarine Uses of Class melting.Main (MELTING Java 5 API)

Uses of Class
melting.Main

No usage of melting.Main
MELTING5.2.0/javadoc/melting/class-use/CompatibleMain.html0000644000175000017500000000746612371207646022614 0ustar marinemarine Uses of Class melting.CompatibleMain (MELTING Java 5 API)

Uses of Class
melting.CompatibleMain

No usage of melting.CompatibleMain
MELTING5.2.0/javadoc/melting/otherCorrections/0000755000175000017500000000000012371207646020462 5ustar marinemarineMELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/0000755000175000017500000000000012371207646024640 5ustar marinemarineMELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/Blake96FormamideCorrection.html0000644000175000017500000003151512371207646032604 0ustar marinemarine Blake96FormamideCorrection
melting.otherCorrections.formamideCorrections

Class Blake96FormamideCorrection

  • java.lang.Object
    • melting.otherCorrections.formamideCorrections.Blake96FormamideCorrection
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Blake96FormamideCorrection
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the formamide correction model bla96. It implements the CorrectionMethod interface. R. D. Blake* and Scott G. Delcourt, "Thermodynamic effects of formamide on DNA stability", Nucleic Acids Research, 1996, Vol. 24, No. 11 2095–2103
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Blake96FormamideCorrection

        public Blake96FormamideCorrection()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/package-frame.html0000644000175000017500000000201312371207646030205 0ustar marinemarine melting.otherCorrections.formamideCorrections

melting.otherCorrections.formamideCorrections

MELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/package-tree.html0000644000175000017500000001250112371207646030055 0ustar marinemarine melting.otherCorrections.formamideCorrections Class Hierarchy

Hierarchy For Package melting.otherCorrections.formamideCorrections

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/package-use.html0000644000175000017500000000754512371207646027726 0ustar marinemarine Uses of Package melting.otherCorrections.formamideCorrections (MELTING Java 5 API)

Uses of Package
melting.otherCorrections.formamideCorrections

No usage of melting.otherCorrections.formamideCorrections
MELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/class-use/0000755000175000017500000000000012371207646026537 5ustar marinemarine././@LongLink0000000000000000000000000000015500000000000011566 Lustar rootrootMELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/class-use/Blake96FormamideCorrection.htmlMELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/class-use/Blake96FormamideCorrect0000644000175000017500000001066612371207646033036 0ustar marinemarine Uses of Class melting.otherCorrections.formamideCorrections.Blake96FormamideCorrection (MELTING Java 5 API)

Uses of Class
melting.otherCorrections.formamideCorrections.Blake96FormamideCorrection

No usage of melting.otherCorrections.formamideCorrections.Blake96FormamideCorrection
././@LongLink0000000000000000000000000000015000000000000011561 Lustar rootrootMELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/class-use/FormamideLinearMethod.htmlMELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/class-use/FormamideLinearMethod.h0000644000175000017500000001057712371207646033121 0ustar marinemarine Uses of Class melting.otherCorrections.formamideCorrections.FormamideLinearMethod (MELTING Java 5 API)

Uses of Class
melting.otherCorrections.formamideCorrections.FormamideLinearMethod

No usage of melting.otherCorrections.formamideCorrections.FormamideLinearMethod
MELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/package-summary.html0000644000175000017500000001200712371207646030614 0ustar marinemarine melting.otherCorrections.formamideCorrections

Package melting.otherCorrections.formamideCorrections

MELTING5.2.0/javadoc/melting/otherCorrections/formamideCorrections/FormamideLinearMethod.html0000644000175000017500000003157012371207646031733 0ustar marinemarine FormamideLinearMethod
melting.otherCorrections.formamideCorrections

Class FormamideLinearMethod

  • java.lang.Object
    • melting.otherCorrections.formamideCorrections.FormamideLinearMethod
  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class FormamideLinearMethod
    extends java.lang.Object
    implements CorrectionMethod, NamedMethod
    This class represents the linear formamide correction model lincorr. It implements the CorrectionMethod interface. McConaughy, B.L., Laird, C.D. and McCarthy, B.I., 1969, Biochemistry 8, 3289-3295. Record, M.T., Jr, 1967, Biopolymers, 5, 975-992. Casey J., and Davidson N., 1977, Nucleic acids research, 4, 1539-1532. Hutton Jr, 1977, Nucleic acids research, 4, 3537-3555.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult correctMeltingResults(Environment environment)
      This method is called to correct the computed melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable(Environment environment)
      Check if the environment chosen by the user is a applicable with the correction model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • FormamideLinearMethod

        public FormamideLinearMethod()
    • Method Detail

      • isApplicable

        public boolean isApplicable(Environment environment)
        Description copied from interface: CorrectionMethod
        Check if the environment chosen by the user is a applicable with the correction model.
        Specified by:
        isApplicable in interface CorrectionMethod
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/0000755000175000017500000000000012371207646023637 5ustar marinemarineMELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/Musielski81DMSOCorrection.html0000644000175000017500000002767412371207646031376 0ustar marinemarine Musielski81DMSOCorrection
melting.otherCorrections.dmsoCorrections

Class Musielski81DMSOCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Musielski81DMSOCorrection
    extends DNADMSOCorrections
    implements NamedMethod
    This class represents the DMSO correction model mus81. It extends DNADMSOCorrections. Musielski H., Mann W, Laue R, Michel S, "Influence of dimethylsulfoxide on transcription by bacteriophage T3-induced RNA polymerase.", Z allg Microbiol 1981; 21, 447-456.
    • Constructor Detail

      • Musielski81DMSOCorrection

        public Musielski81DMSOCorrection()
    • Method Detail

      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/package-frame.html0000644000175000017500000000244012371207646027210 0ustar marinemarine melting.otherCorrections.dmsoCorrections

melting.otherCorrections.dmsoCorrections

MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/Ahsen01DMSOCorrection.html0000644000175000017500000002774112371207646030452 0ustar marinemarine Ahsen01DMSOCorrection
melting.otherCorrections.dmsoCorrections

Class Ahsen01DMSOCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Ahsen01DMSOCorrection
    extends DNADMSOCorrections
    implements NamedMethod
    This class represents the DMSO correction model ahs01. It extends DNADMSOCorrections. Nicolas Von Ahsen, Carl T Wittwer and Ekkehard Schutz, "Oligonucleotide melting temperatures under PCR conditions : deoxynucleotide Triphosphate and Dimethyl sulfoxide concentrations with comparison to alternative empirical formulas", 2001, Clinical Chemistry, 47, 1956-1961.
    • Constructor Detail

      • Ahsen01DMSOCorrection

        public Ahsen01DMSOCorrection()
    • Method Detail

      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/Escara80DMSOCorrection.html0000644000175000017500000003036112371207646030611 0ustar marinemarine Escara80DMSOCorrection
melting.otherCorrections.dmsoCorrections

Class Escara80DMSOCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Escara80DMSOCorrection
    extends DNADMSOCorrections
    implements NamedMethod
    This class represents the DMSO correction model esc80. It extends DNADMSOCorrections. Escara JF, Hutton Jr, "Thermal stability and renaturation of DNA in dimethyl sulfoxide solutions: acceleration of the renaturation rate" Biopolymers, 1980, 19, 1315-1327.
    • Constructor Detail

      • Escara80DMSOCorrection

        public Escara80DMSOCorrection()
    • Method Detail

      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/package-tree.html0000644000175000017500000001430112371207646027054 0ustar marinemarine melting.otherCorrections.dmsoCorrections Class Hierarchy

Hierarchy For Package melting.otherCorrections.dmsoCorrections

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/package-use.html0000644000175000017500000000750212371207646026716 0ustar marinemarine Uses of Package melting.otherCorrections.dmsoCorrections (MELTING Java 5 API)

Uses of Package
melting.otherCorrections.dmsoCorrections

No usage of melting.otherCorrections.dmsoCorrections
MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/Cullen76DMSOCorrection.html0000644000175000017500000003030012371207646030633 0ustar marinemarine Cullen76DMSOCorrection
melting.otherCorrections.dmsoCorrections

Class Cullen76DMSOCorrection

  • All Implemented Interfaces:
    CorrectionMethod, NamedMethod


    public class Cullen76DMSOCorrection
    extends DNADMSOCorrections
    implements NamedMethod
    This class represents the DMSO correction model cul76. It extends DNADMSOCorrections. Cullen Br, Bick Md, "Thermal denaturation of DNA from bromodeoxyuridine substitued cells." Nucleic acids research, 1976, 3, 49-62.
    • Constructor Detail

      • Cullen76DMSOCorrection

        public Cullen76DMSOCorrection()
    • Method Detail

      • correctMeltingResults

        public ThermoResult correctMeltingResults(Environment environment)
        Description copied from interface: CorrectionMethod
        This method is called to correct the computed melting temperature.
        Specified by:
        correctMeltingResults in interface CorrectionMethod
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/class-use/0000755000175000017500000000000012371207646025536 5ustar marinemarine././@LongLink0000000000000000000000000000014700000000000011567 Lustar rootrootMELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/class-use/Musielski81DMSOCorrection.htmlMELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/class-use/Musielski81DMSOCorrection.ht0000644000175000017500000001056412371207646032732 0ustar marinemarine Uses of Class melting.otherCorrections.dmsoCorrections.Musielski81DMSOCorrection (MELTING Java 5 API)

Uses of Class
melting.otherCorrections.dmsoCorrections.Musielski81DMSOCorrection

No usage of melting.otherCorrections.dmsoCorrections.Musielski81DMSOCorrection
MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/class-use/Ahsen01DMSOCorrection.html0000644000175000017500000001051012371207646032333 0ustar marinemarine Uses of Class melting.otherCorrections.dmsoCorrections.Ahsen01DMSOCorrection (MELTING Java 5 API)

Uses of Class
melting.otherCorrections.dmsoCorrections.Ahsen01DMSOCorrection

No usage of melting.otherCorrections.dmsoCorrections.Ahsen01DMSOCorrection
MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/class-use/Escara80DMSOCorrection.html0000644000175000017500000001052312371207646032506 0ustar marinemarine Uses of Class melting.otherCorrections.dmsoCorrections.Escara80DMSOCorrection (MELTING Java 5 API)

Uses of Class
melting.otherCorrections.dmsoCorrections.Escara80DMSOCorrection

No usage of melting.otherCorrections.dmsoCorrections.Escara80DMSOCorrection
MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/class-use/Cullen76DMSOCorrection.html0000644000175000017500000001052312371207646032537 0ustar marinemarine Uses of Class melting.otherCorrections.dmsoCorrections.Cullen76DMSOCorrection (MELTING Java 5 API)

Uses of Class
melting.otherCorrections.dmsoCorrections.Cullen76DMSOCorrection

No usage of melting.otherCorrections.dmsoCorrections.Cullen76DMSOCorrection
MELTING5.2.0/javadoc/melting/otherCorrections/dmsoCorrections/package-summary.html0000644000175000017500000001317112371207646027616 0ustar marinemarine melting.otherCorrections.dmsoCorrections

Package melting.otherCorrections.dmsoCorrections

MELTING5.2.0/javadoc/melting/BatchMain.html0000644000175000017500000002145612371207646017652 0ustar marinemarine BatchMain
melting

Class BatchMain

  • java.lang.Object
    • melting.BatchMain


  • public class BatchMain
    extends java.lang.Object
    • Constructor Summary

      Constructors 
      Constructor and Description
      BatchMain() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      static void readFile(java.io.InputStream is, java.io.OutputStream os, java.lang.String[] defaultArgs) 
      static void runMelting(java.io.OutputStream os, java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • BatchMain

        public BatchMain()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
      • readFile

        public static void readFile(java.io.InputStream is,
                    java.io.OutputStream os,
                    java.lang.String[] defaultArgs)
                             throws java.io.IOException
        Throws:
        java.io.IOException
      • runMelting

        public static void runMelting(java.io.OutputStream os,
                      java.lang.String[] args)
MELTING5.2.0/javadoc/melting/package-summary.html0000644000175000017500000001450412371207646021106 0ustar marinemarine melting

Package melting

  • Class Summary 
    Class Description
    BatchMain  
    CompatibleMain  
    DataCollect
    This class is useful to extract the different thermodynamic parameters from the HashMap which contains them.
    Environment
    This class represents the environment of the sequences for which we want to know the melting temperature.
    FileReader
    This class is useful to parse the xml files containing the thermodynamic parameters and load the data (stock them in a map).
    Helper
    This class contains useful public static methods.
    Main
    The Melting main class which contains the public static void main(String[] args) method.
    MeltingFormatter
    This class extends Formatter.
    Thermodynamics
    This class represents the thermodynamic energy.
    ThermoResult
    This class extends Thermodynamics.
MELTING5.2.0/javadoc/melting/methodInterfaces/0000755000175000017500000000000012371207646020412 5ustar marinemarineMELTING5.2.0/javadoc/melting/methodInterfaces/PatternComputationMethod.html0000644000175000017500000005751512371207646026316 0ustar marinemarine PatternComputationMethod
melting.methodInterfaces

Interface PatternComputationMethod

    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) 
      DataCollect getCollector()
      This method is called to get the DataCollect of the implemented class.
      java.lang.String getDataFileName(java.lang.String methodName) 
      void initialiseFileName(java.lang.String methodName)
      If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
      boolean isApplicable(Environment environment, int pos1, int pos2) 
      boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)
      Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
      void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
      To load the necessary thermodynamic parameters of the implemented class.
      void loadFile(java.lang.String name, DataCollect collector)
      To load the thermodynamic parameters from the file "name" and stock them in the map of a DataCollect object.
    • Method Detail

      • isApplicable

        boolean isApplicable(Environment environment,
                           int pos1,
                           int pos2)
        Parameters:
        environment -
        pos1. - Start position of the pattern in the sequence.
        pos2. - End position of the pattern in the sequence.
        Returns:
        false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning message will appear.
      • computeThermodynamics

        ThermoResult computeThermodynamics(NucleotidSequences sequences,
                                         int pos1,
                                         int pos2,
                                         ThermoResult result)
        Parameters:
        sequences - which contains the sequences entered by the user.
        pos1. - Start position of the pattern in the sequence.
        pos2. - End position of the pattern in the sequence.
        result - which contains the computed enthalpy, entropy and melting temperature.
        Returns:
        ThermoResult result which contains the incremented enthalpy and entropy values.
      • isMissingParameters

        boolean isMissingParameters(NucleotidSequences sequences,
                                  int pos1,
                                  int pos2)
        Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern at the positions pos1 and pos2.
        Parameters:
        sequences - which contains the sequences entered by the user.
        pos1. - Start position of the pattern in the sequence.
        pos2. - End position of the pattern in the sequence.
        Returns:
        false if one necessary thermodynamic parameter is missing.
      • getCollector

        DataCollect getCollector()
        This method is called to get the DataCollect of the implemented class.
        Returns:
        DataCollect object of the implemented class.
      • loadData

        void loadData(java.util.HashMap<java.lang.String,java.lang.String> options)
        To load the necessary thermodynamic parameters of the implemented class.
        Parameters:
        options - which contains the current options. (default options and options entered by the user)
      • loadFile

        void loadFile(java.lang.String name,
                    DataCollect collector)
        To load the thermodynamic parameters from the file "name" and stock them in the map of a DataCollect object.
        Parameters:
        name - : the file name where to find the thermodynamic parameters
        collector - : The object which stocks the different thermodynamic parameters in a map.
      • getDataFileName

        java.lang.String getDataFileName(java.lang.String methodName)
        Parameters:
        methodName - : method or model name entered by the user.
        Returns:
        the file name entered by the user if he wrote a name file preceded by ":" in the method or model name otherwise the default file name of the model.
      • initialiseFileName

        void initialiseFileName(java.lang.String methodName)
        If a file name is entered by the user, the file name of the model becomes the file name entered by the user, otherwise the default file name of the model is used.
        Parameters:
        methodName - : method or model name entered by the user.
MELTING5.2.0/javadoc/melting/methodInterfaces/MeltingComputationMethod.html0000644000175000017500000002651112371207646026270 0ustar marinemarine MeltingComputationMethod
melting.methodInterfaces

Interface MeltingComputationMethod

    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computesThermodynamics()
      This method is called to compute the melting temperature.
      RegisterMethods getRegister()
      This method is called to get the RegisterMethod of the implemented class.
      boolean isApplicable()
      This method is called to check that the options entered by the users are applicable with the used model (class).
      void setUpVariables(java.util.HashMap<java.lang.String,java.lang.String> options)
      Creates the Environment object and set up the variables of the chosen model.
    • Method Detail

      • computesThermodynamics

        ThermoResult computesThermodynamics()
        This method is called to compute the melting temperature.
        Returns:
        ThermoResult containing the computed enthalpy, entropy and melting temperature.
      • isApplicable

        boolean isApplicable()
        This method is called to check that the options entered by the users are applicable with the used model (class).
        Returns:
        false if at least one chosen option makes the model completely false. If one chosen option may lead to less reliable results, a warning message will appear. (ex : wrong hybridization type)
      • setUpVariables

        void setUpVariables(java.util.HashMap<java.lang.String,java.lang.String> options)
        Creates the Environment object and set up the variables of the chosen model.
        Parameters:
        options - containing all the options (default options and options entered by the user)
      • getRegister

        RegisterMethods getRegister()
        This method is called to get the RegisterMethod of the implemented class.
        Returns:
        the RegisterMethod of the implemented class.
MELTING5.2.0/javadoc/melting/methodInterfaces/package-frame.html0000644000175000017500000000252412371207646023766 0ustar marinemarine melting.methodInterfaces

melting.methodInterfaces

MELTING5.2.0/javadoc/melting/methodInterfaces/NamedMethod.html0000644000175000017500000004612412371207646023474 0ustar marinemarine NamedMethod
melting.methodInterfaces

Interface NamedMethod

    • Method Summary

      Methods 
      Modifier and Type Method and Description
      java.lang.String getName() 
    • Method Detail

      • getName

        java.lang.String getName()
MELTING5.2.0/javadoc/melting/methodInterfaces/SodiumEquivalentMethod.html0000644000175000017500000002311212371207646025736 0ustar marinemarine SodiumEquivalentMethod
melting.methodInterfaces

Interface SodiumEquivalentMethod

    • Method Summary

      Methods 
      Modifier and Type Method and Description
      double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP)
      This method is called to convert an initial sodium concentration in a new equivalent sodium concentration which takes in account the other cation concentrations.
      boolean isApplicable(java.util.HashMap<java.lang.String,java.lang.String> options)
      Check if the model to compute an equivalent sodium cencentration is applicable with the options entered by the user.
    • Method Detail

      • computeSodiumEquivalent

        double computeSodiumEquivalent(double Na,
                                     double Mg,
                                     double K,
                                     double Tris,
                                     double dNTP)
        This method is called to convert an initial sodium concentration in a new equivalent sodium concentration which takes in account the other cation concentrations.
        Parameters:
        Na - : sodium concentration entered by the user
        Mg - : magnesium concentration entered by the user
        K - : potassium concentration entered by the user
        Tris - : Tris buffer concentration entered by the user.
        dNTP - : dNTP concentration entered by the user
        Returns:
        double NaEq. It is the equivalent sodium computed concentration
      • isApplicable

        boolean isApplicable(java.util.HashMap<java.lang.String,java.lang.String> options)
        Check if the model to compute an equivalent sodium cencentration is applicable with the options entered by the user.
        Parameters:
        options - which contains the options. (default options and options entered by the user)
        Returns:
        false if one of the options entered by the user make the model inapplicable. If one of the options can make the results less reliable, a warning message will appear.
MELTING5.2.0/javadoc/melting/methodInterfaces/package-tree.html0000644000175000017500000001176412371207646023641 0ustar marinemarine melting.methodInterfaces Class Hierarchy

Hierarchy For Package melting.methodInterfaces

Package Hierarchies:

Interface Hierarchy

MELTING5.2.0/javadoc/melting/methodInterfaces/package-use.html0000644000175000017500000010661512371207646023476 0ustar marinemarine Uses of Package melting.methodInterfaces (MELTING Java 5 API)

Uses of Package
melting.methodInterfaces

MELTING5.2.0/javadoc/melting/methodInterfaces/class-use/0000755000175000017500000000000012371207646022311 5ustar marinemarineMELTING5.2.0/javadoc/melting/methodInterfaces/class-use/PatternComputationMethod.html0000644000175000017500000011725312371207646030211 0ustar marinemarine Uses of Interface melting.methodInterfaces.PatternComputationMethod (MELTING Java 5 API)

Uses of Interface
melting.methodInterfaces.PatternComputationMethod

MELTING5.2.0/javadoc/melting/methodInterfaces/class-use/MeltingComputationMethod.html0000644000175000017500000003672512371207646030177 0ustar marinemarine Uses of Interface melting.methodInterfaces.MeltingComputationMethod (MELTING Java 5 API)

Uses of Interface
melting.methodInterfaces.MeltingComputationMethod

MELTING5.2.0/javadoc/melting/methodInterfaces/class-use/SodiumEquivalentMethod.html0000644000175000017500000002262712371207646027647 0ustar marinemarine Uses of Interface melting.methodInterfaces.SodiumEquivalentMethod (MELTING Java 5 API)

Uses of Interface
melting.methodInterfaces.SodiumEquivalentMethod

MELTING5.2.0/javadoc/melting/methodInterfaces/class-use/CorrectionMethod.html0000644000175000017500000006020212371207646026447 0ustar marinemarine Uses of Interface melting.methodInterfaces.CorrectionMethod (MELTING Java 5 API)

Uses of Interface
melting.methodInterfaces.CorrectionMethod

MELTING5.2.0/javadoc/melting/methodInterfaces/CorrectionMethod.html0000644000175000017500000003140312371207646024551 0ustar marinemarine CorrectionMethod
melting.methodInterfaces

Interface CorrectionMethod

    • Method Detail

      • isApplicable

        boolean isApplicable(Environment environment)
        Check if the environment chosen by the user is a applicable with the correction model.
        Parameters:
        environment -
        Returns:
        false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear.
      • correctMeltingResults

        ThermoResult correctMeltingResults(Environment environment)
        This method is called to correct the computed melting temperature.
        Parameters:
        environment -
        Returns:
        ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature).
MELTING5.2.0/javadoc/melting/methodInterfaces/package-summary.html0000644000175000017500000001362112371207646024371 0ustar marinemarine melting.methodInterfaces

Package melting.methodInterfaces

  • Interface Summary 
    Interface Description
    CorrectionMethod
    This interface is implemented by classes which contain methods to correct the melting temperature.
    MeltingComputationMethod
    This interface is implemented by classes which contain methods to compute the melting temperature.
    NamedMethod
    An interface representing a method that can be used in the MELTING software.
    PatternComputationMethod
    This interface is implemented by classes which contain a method or model to compute the pattern enthalpy and entropy.
    SodiumEquivalentMethod
    This interface is implemented by classes which contain a method to compute an equivalent sodium concentration when other ions are present.
MELTING5.2.0/javadoc/melting/Main.html0000644000175000017500000002306612371207646016707 0ustar marinemarine Main
melting

Class Main

  • java.lang.Object
    • melting.Main


  • public class Main
    extends java.lang.Object
    The Melting main class which contains the public static void main(String[] args) method.
    • Constructor Summary

      Constructors 
      Constructor and Description
      Main() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static ThermoResult getMeltingResults(java.lang.String[] args, OptionManagement optionManager)
      Compute the entropy, enthalpy and melting temperature, and return these results.
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Main

        public Main()
    • Method Detail

      • getMeltingResults

        public static ThermoResult getMeltingResults(java.lang.String[] args,
                                     OptionManagement optionManager)
        Compute the entropy, enthalpy and melting temperature, and return these results.
        Parameters:
        args - options (entered by the user) that determine the sequence, hybridization type and other features of the environment.
        optionManager - the OptionManagement which allows the program to manage the different options entered by the user.
        Returns:
        The results of the Melting computation.
      • main

        public static void main(java.lang.String[] args)
        Parameters:
        args - : contains the options entered by the user.
MELTING5.2.0/javadoc/melting/approximativeMethods/0000755000175000017500000000000012371207646021342 5ustar marinemarineMELTING5.2.0/javadoc/melting/approximativeMethods/Wetmur91.html0000644000175000017500000003021112371207646023662 0ustar marinemarine Wetmur91
melting.approximativeMethods

Class Wetmur91

  • All Implemented Interfaces:
    MeltingComputationMethod
    Direct Known Subclasses:
    WetmurDNA91, WetmurDNARNA91, WetmurRNA91


    public abstract class Wetmur91
    extends ApproximativeMode
    This class represents the model from Wetmur 1991. It extends ApproximativeMode. James G. Wetmur, "DNA Probes : applications of the principles of nucleic acid hybridization", 1991, Critical reviews in biochemistry and molecular biology, 26, 227-259
MELTING5.2.0/javadoc/melting/approximativeMethods/WetmurDNARNA91.html0000644000175000017500000003511212371207646024553 0ustar marinemarine WetmurDNARNA91
melting.approximativeMethods

Class WetmurDNARNA91

    • Constructor Detail

      • WetmurDNARNA91

        public WetmurDNARNA91()
    • Method Detail

      • isApplicable

        public boolean isApplicable()
        Description copied from interface: MeltingComputationMethod
        This method is called to check that the options entered by the users are applicable with the used model (class).
        Specified by:
        isApplicable in interface MeltingComputationMethod
        Overrides:
        isApplicable in class ApproximativeMode
        Returns:
        false if at least one chosen option makes the model completely false. If one chosen option may lead to less reliable results, a warning message will appear. (ex : wrong hybridization type)
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/approximativeMethods/MarmurChester62_93_corr.html0000644000175000017500000002564612371207646026536 0ustar marinemarine MarmurChester62_93_corr
melting.approximativeMethods

Class MarmurChester62_93_corr

    • Constructor Detail

      • MarmurChester62_93_corr

        public MarmurChester62_93_corr()
        Sets up the private variables for the corrected method. The parameter for the corrected version is 535.
MELTING5.2.0/javadoc/melting/approximativeMethods/package-frame.html0000644000175000017500000000373212371207646024720 0ustar marinemarine melting.approximativeMethods

melting.approximativeMethods

MELTING5.2.0/javadoc/melting/approximativeMethods/MarmurChester62_93.html0000644000175000017500000004627012371207646025505 0ustar marinemarine MarmurChester62_93
melting.approximativeMethods

Class MarmurChester62_93

  • All Implemented Interfaces:
    MeltingComputationMethod, NamedMethod
    Direct Known Subclasses:
    MarmurChester62_93_corr


    public class MarmurChester62_93
    extends ApproximativeMode
    implements NamedMethod
    This class represents the model che93. It extends ApproximativeMode. Marmur J, Doty P, "Determination of the base composition of deoxyribonucleic acid from its thermal denaturation temperature", 1962, Journal of molecular biology, 5, 109-118. Chester N, Marshak DR, "dimethyl sulfoxide-mediated primer Tm reduction : a method for analyzing the role of renaturation temperature in the polymerase chain reaction", 1993, Analytical Biochemistry, 209, 284-290.
    • Constructor Summary

      Constructors 
      Constructor and Description
      MarmurChester62_93()
      Sets up the private variables for the uncorrected version.
      MarmurChester62_93(double parameter, java.lang.String methodName)
      Sets up the private variables: parameter and methodName.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computesThermodynamics()
      This method is called to compute the melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable()
      This method is called to check that the options entered by the users are applicable with the used model (class).
      protected boolean isNaEqPossible()
      to check if a sodium equivalence is necessary.
      void setUpVariables(java.util.HashMap<java.lang.String,java.lang.String> options)
      Creates the Environment object and set up the variables of the chosen model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MarmurChester62_93

        public MarmurChester62_93(double parameter,
                          java.lang.String methodName)
        Sets up the private variables: parameter and methodName.
        Parameters:
        parameter - 535 for the corrected version, 650 for the uncorrected version.
        methodName - The name of the method.
      • MarmurChester62_93

        public MarmurChester62_93()
        Sets up the private variables for the uncorrected version. The parameter for the uncorrected version is 650.
    • Method Detail

      • isApplicable

        public boolean isApplicable()
        Description copied from interface: MeltingComputationMethod
        This method is called to check that the options entered by the users are applicable with the used model (class).
        Specified by:
        isApplicable in interface MeltingComputationMethod
        Overrides:
        isApplicable in class ApproximativeMode
        Returns:
        false if at least one chosen option makes the model completely false. If one chosen option may lead to less reliable results, a warning message will appear. (ex : wrong hybridization type)
      • setUpVariables

        public void setUpVariables(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: MeltingComputationMethod
        Creates the Environment object and set up the variables of the chosen model.
        Specified by:
        setUpVariables in interface MeltingComputationMethod
        Overrides:
        setUpVariables in class ApproximativeMode
        Parameters:
        options - containing all the options (default options and options entered by the user)
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
      • isNaEqPossible

        protected boolean isNaEqPossible()
        Description copied from class: ApproximativeMode
        to check if a sodium equivalence is necessary. (when other ions are present)
        Overrides:
        isNaEqPossible in class ApproximativeMode
        Returns:
        true if sodium equivalence is necessary.
MELTING5.2.0/javadoc/melting/approximativeMethods/WetmurRNA91.html0000644000175000017500000003437412371207646024241 0ustar marinemarine WetmurRNA91
melting.approximativeMethods

Class WetmurRNA91

    • Constructor Summary

      Constructors 
      Constructor and Description
      WetmurRNA91() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computesThermodynamics()
      This method is called to compute the melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable()
      This method is called to check that the options entered by the users are applicable with the used model (class).
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • WetmurRNA91

        public WetmurRNA91()
    • Method Detail

      • isApplicable

        public boolean isApplicable()
        Description copied from interface: MeltingComputationMethod
        This method is called to check that the options entered by the users are applicable with the used model (class).
        Specified by:
        isApplicable in interface MeltingComputationMethod
        Overrides:
        isApplicable in class ApproximativeMode
        Returns:
        false if at least one chosen option makes the model completely false. If one chosen option may lead to less reliable results, a warning message will appear. (ex : wrong hybridization type)
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/approximativeMethods/package-tree.html0000644000175000017500000001720412371207646024564 0ustar marinemarine melting.approximativeMethods Class Hierarchy

Hierarchy For Package melting.approximativeMethods

Package Hierarchies:

Class Hierarchy

MELTING5.2.0/javadoc/melting/approximativeMethods/package-use.html0000644000175000017500000001310012371207646024410 0ustar marinemarine Uses of Package melting.approximativeMethods (MELTING Java 5 API)

Uses of Package
melting.approximativeMethods

MELTING5.2.0/javadoc/melting/approximativeMethods/ApproximativeMode.html0000644000175000017500000004360712371207646025677 0ustar marinemarine ApproximativeMode
melting.approximativeMethods

Class ApproximativeMode

  • java.lang.Object
    • melting.approximativeMethods.ApproximativeMode
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      protected Environment environment
      environment containing the sequences, ion and agent concentrations and the options (default options and options entered by the user)
      protected RegisterMethods register
      RegisterMethods register : registers all the pattern computation methods implemented by Melting
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computesThermodynamics()
      This method is called to compute the melting temperature.
      RegisterMethods getRegister()
      This method is called to get the RegisterMethod of the implemented class.
      boolean isApplicable()
      This method is called to check that the options entered by the users are applicable with the used model (class).
      protected boolean isNaEqPossible()
      to check if a sodium equivalence is necessary.
      void setUpVariables(java.util.HashMap<java.lang.String,java.lang.String> options)
      Creates the Environment object and set up the variables of the chosen model.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • environment

        protected Environment environment
        environment containing the sequences, ion and agent concentrations and the options (default options and options entered by the user)
      • register

        protected RegisterMethods register
        RegisterMethods register : registers all the pattern computation methods implemented by Melting
    • Constructor Detail

      • ApproximativeMode

        public ApproximativeMode()
    • Method Detail

      • isApplicable

        public boolean isApplicable()
        Description copied from interface: MeltingComputationMethod
        This method is called to check that the options entered by the users are applicable with the used model (class).
        Specified by:
        isApplicable in interface MeltingComputationMethod
        Returns:
        false if at least one chosen option makes the model completely false. If one chosen option may lead to less reliable results, a warning message will appear. (ex : wrong hybridization type)
      • setUpVariables

        public void setUpVariables(java.util.HashMap<java.lang.String,java.lang.String> options)
        Description copied from interface: MeltingComputationMethod
        Creates the Environment object and set up the variables of the chosen model.
        Specified by:
        setUpVariables in interface MeltingComputationMethod
        Parameters:
        options - containing all the options (default options and options entered by the user)
      • isNaEqPossible

        protected boolean isNaEqPossible()
        to check if a sodium equivalence is necessary. (when other ions are present)
        Returns:
        true if sodium equivalence is necessary.
MELTING5.2.0/javadoc/melting/approximativeMethods/class-use/0000755000175000017500000000000012371207646023241 5ustar marinemarineMELTING5.2.0/javadoc/melting/approximativeMethods/class-use/Wetmur91.html0000644000175000017500000001501512371207646025566 0ustar marinemarine Uses of Class melting.approximativeMethods.Wetmur91 (MELTING Java 5 API)

Uses of Class
melting.approximativeMethods.Wetmur91

MELTING5.2.0/javadoc/melting/approximativeMethods/class-use/WetmurDNARNA91.html0000644000175000017500000001011212371207646026443 0ustar marinemarine Uses of Class melting.approximativeMethods.WetmurDNARNA91 (MELTING Java 5 API)

Uses of Class
melting.approximativeMethods.WetmurDNARNA91

No usage of melting.approximativeMethods.WetmurDNARNA91
MELTING5.2.0/javadoc/melting/approximativeMethods/class-use/MarmurChester62_93.html0000644000175000017500000001405312371207646027376 0ustar marinemarine Uses of Class melting.approximativeMethods.MarmurChester62_93 (MELTING Java 5 API)

Uses of Class
melting.approximativeMethods.MarmurChester62_93

MELTING5.2.0/javadoc/melting/approximativeMethods/class-use/WetmurRNA91.html0000644000175000017500000001005112371207646026122 0ustar marinemarine Uses of Class melting.approximativeMethods.WetmurRNA91 (MELTING Java 5 API)

Uses of Class
melting.approximativeMethods.WetmurRNA91

No usage of melting.approximativeMethods.WetmurRNA91
MELTING5.2.0/javadoc/melting/approximativeMethods/class-use/ApproximativeMode.html0000644000175000017500000002171112371207646027566 0ustar marinemarine Uses of Class melting.approximativeMethods.ApproximativeMode (MELTING Java 5 API)

Uses of Class
melting.approximativeMethods.ApproximativeMode

MELTING5.2.0/javadoc/melting/approximativeMethods/class-use/Owen69.html0000644000175000017500000000776212371207646025232 0ustar marinemarine Uses of Class melting.approximativeMethods.Owen69 (MELTING Java 5 API)

Uses of Class
melting.approximativeMethods.Owen69

No usage of melting.approximativeMethods.Owen69
MELTING5.2.0/javadoc/melting/approximativeMethods/class-use/MarmurSchildkrautDoty.html0000644000175000017500000001022712371207646030432 0ustar marinemarine Uses of Class melting.approximativeMethods.MarmurSchildkrautDoty (MELTING Java 5 API)

Uses of Class
melting.approximativeMethods.MarmurSchildkrautDoty

No usage of melting.approximativeMethods.MarmurSchildkrautDoty
MELTING5.2.0/javadoc/melting/approximativeMethods/class-use/WetmurDNA91.html0000644000175000017500000001005112371207646026104 0ustar marinemarine Uses of Class melting.approximativeMethods.WetmurDNA91 (MELTING Java 5 API)

Uses of Class
melting.approximativeMethods.WetmurDNA91

No usage of melting.approximativeMethods.WetmurDNA91
MELTING5.2.0/javadoc/melting/approximativeMethods/class-use/Ahsen01.html0000644000175000017500000000777512371207646025346 0ustar marinemarine Uses of Class melting.approximativeMethods.Ahsen01 (MELTING Java 5 API)

Uses of Class
melting.approximativeMethods.Ahsen01

No usage of melting.approximativeMethods.Ahsen01
MELTING5.2.0/javadoc/melting/approximativeMethods/class-use/Santalucia98.html0000644000175000017500000001006412371207646026375 0ustar marinemarine Uses of Class melting.approximativeMethods.Santalucia98 (MELTING Java 5 API)

Uses of Class
melting.approximativeMethods.Santalucia98

No usage of melting.approximativeMethods.Santalucia98
MELTING5.2.0/javadoc/melting/approximativeMethods/package-summary.html0000644000175000017500000001615312371207646025324 0ustar marinemarine melting.approximativeMethods

Package melting.approximativeMethods

MELTING5.2.0/javadoc/melting/approximativeMethods/Owen69.html0000644000175000017500000003562212371207646023327 0ustar marinemarine Owen69
melting.approximativeMethods

Class Owen69

  • All Implemented Interfaces:
    MeltingComputationMethod, NamedMethod


    public class Owen69
    extends ApproximativeMode
    implements NamedMethod
    This class represents the model owe69. It extends Approximative. Owen RJ, Hill LR, Lapage SP. Determination of DNA base compositions from melting profiles in dilute buffers. Biopolymers 1969; 7:503–16. Frank-Kamenetskii MD. Simplification of the empirical relationship between melting temperature of DNA, its GC content and concentration of sodium ions in solution. Biopolymers 1971;10:2623– 4. Blake RD. Denaturation of DNA. In: Meyers RA, ed. Encyclopedia of molecular biology and molecular medicine, Vol. 2. Weinheim, Germany: VCH Verlagsgesellschaft, 1996:1–19. Blake RD, Delcourt SG. Thermal stability of DNA. Nucleic Acids Res 1998;26:3323–32.
    • Constructor Summary

      Constructors 
      Constructor and Description
      Owen69() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computesThermodynamics()
      This method is called to compute the melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable()
      This method is called to check that the options entered by the users are applicable with the used model (class).
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • Owen69

        public Owen69()
MELTING5.2.0/javadoc/melting/approximativeMethods/MarmurSchildkrautDoty.html0000644000175000017500000003726412371207646026545 0ustar marinemarine MarmurSchildkrautDoty
melting.approximativeMethods

Class MarmurSchildkrautDoty

  • All Implemented Interfaces:
    MeltingComputationMethod, NamedMethod


    public class MarmurSchildkrautDoty
    extends ApproximativeMode
    implements NamedMethod
    This class represents the model schdot. It extends ApproximativeMode. James G. Wetmur, "DNA Probes : applications of the principles of nucleic acid hybridization", 1991, Critical reviews in biochemistry and molecular biology, 26, 227-259 Marmur J, Doty P, "Determination of the base composition of deoxyribonucleic acid from its thermal denaturation temperature", 1962, Journal of molecular biology, 5, 109-118. Chester N, Marshak DR, "dimethyl sulfoxide-mediated primer Tm reduction : a method for analyzing the role of renaturation temperature in the polymerase chain reaction", 1993, Analytical Biochemistry, 209, 284-290. Schildkraut C, Lifson S, "Dependance of the melting temperature of DNA on salt concentration", 1965, Biopolymers, 3, 95-110. Wahl GM, Berger SL, Kimmel AR. Molecular hybridization of immobilized nucleic acids: theoretical concepts and practical considerations. Methods Enzymol 1987;152:399 – 407. Britten RJ, Graham DE, Neufeld BR. Analysis of repeating DNA sequences by reassociation. Methods Enzymol 1974;29:363–418. Hall TJ, Grula JW, Davidson EH, Britten RJ. Evolution of sea urchin non-repetitive DNA. J Mol Evol 1980;16:95–110.
    • Constructor Detail

      • MarmurSchildkrautDoty

        public MarmurSchildkrautDoty()
MELTING5.2.0/javadoc/melting/approximativeMethods/WetmurDNA91.html0000644000175000017500000003501612371207646024215 0ustar marinemarine WetmurDNA91
melting.approximativeMethods

Class WetmurDNA91

    • Constructor Summary

      Constructors 
      Constructor and Description
      WetmurDNA91() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computesThermodynamics()
      This method is called to compute the melting temperature.
      java.lang.String getName()
      Gets the full name of the method.
      boolean isApplicable()
      This method is called to check that the options entered by the users are applicable with the used model (class).
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • WetmurDNA91

        public WetmurDNA91()
    • Method Detail

      • isApplicable

        public boolean isApplicable()
        Description copied from interface: MeltingComputationMethod
        This method is called to check that the options entered by the users are applicable with the used model (class).
        Specified by:
        isApplicable in interface MeltingComputationMethod
        Overrides:
        isApplicable in class ApproximativeMode
        Returns:
        false if at least one chosen option makes the model completely false. If one chosen option may lead to less reliable results, a warning message will appear. (ex : wrong hybridization type)
      • getName

        public java.lang.String getName()
        Gets the full name of the method.
        Specified by:
        getName in interface NamedMethod
        Returns:
        The full name of the method.
MELTING5.2.0/javadoc/melting/approximativeMethods/Ahsen01.html0000644000175000017500000003447512371207646023444 0ustar marinemarine Ahsen01
melting.approximativeMethods

Class Ahsen01

  • All Implemented Interfaces:
    MeltingComputationMethod, NamedMethod


    public class Ahsen01
    extends ApproximativeMode
    implements NamedMethod
    This class represents the approxiamtive model ahs01. It extends ApproximativeMode. Nicolas Von Ahsen, Carl T Wittwer and Ekkehard Schutz, "Oligonucleotide melting temperatures under PCR conditions : deoxynucleotide Triphosphate and Dimethyl sulfoxide concentrations with comparison to alternative empirical formulas", 2001, Clinical Chemistry, 47, 1956-1961.
    • Constructor Summary

      Constructors 
      Constructor and Description
      Ahsen01() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      ThermoResult computesThermodynamics()
      This method is called to compute the melting temperature.
      java.lang.String getName()
      Gets the name of the method.
      boolean isApplicable()
      This method is called to check that the options entered by the users are applicable with the used model (class).
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
MELTING5.2.0/javadoc/melting/approximativeMethods/Santalucia98.html0000644000175000017500000003504012371207646024477 0ustar marinemarine Santalucia98
melting.approximativeMethods

Class Santalucia98

  • All Implemented Interfaces:
    MeltingComputationMethod, NamedMethod


    public class Santalucia98
    extends ApproximativeMode
    implements NamedMethod
    This class represents the model san98. It extends ApproximativeMode. Santalucia J Jr, "A unified view of polymer, dumbbel, and oligonucleotide DNA nearest-neighbor thermodynamics", Proc Nacl Acad Sci USA 1998, 95, 1460-1465.
    • Constructor Detail

      • Santalucia98

        public Santalucia98()
MELTING5.2.0/javadoc/melting/handlers/0000755000175000017500000000000012371207646016726 5ustar marinemarineMELTING5.2.0/javadoc/melting/handlers/package-frame.html0000644000175000017500000000203612371207646022300 0ustar marinemarine melting.handlers

melting.handlers

MELTING5.2.0/javadoc/melting/handlers/NodeHandler.html0000644000175000017500000002632112371207646022003 0ustar marinemarine NodeHandler
melting.handlers

Class NodeHandler

  • java.lang.Object
    • org.xml.sax.helpers.DefaultHandler
      • melting.handlers.NodeHandler
  • All Implemented Interfaces:
    org.xml.sax.ContentHandler, org.xml.sax.DTDHandler, org.xml.sax.EntityResolver, org.xml.sax.ErrorHandler
    Direct Known Subclasses:
    DataHandler, EnergyHandler, ThermoHandler


    public abstract class NodeHandler
    extends org.xml.sax.helpers.DefaultHandler
    This class represents a Handler for any node of the data xml files. It extends DefaultHanlder.
    • Field Summary

      Fields 
      Modifier and Type Field and Description
      protected NodeHandler subHandler
      NodeHandler subHandler : the Handler for the subnode.
    • Constructor Summary

      Constructors 
      Constructor and Description
      NodeHandler() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      protected void completedNode()
      if the node is completed, the boolean completed becomes true.
      boolean hasCompletedNode()
      To check if a node is completed.
      • Methods inherited from class org.xml.sax.helpers.DefaultHandler

        characters, endDocument, endElement, endPrefixMapping, error, fatalError, ignorableWhitespace, notationDecl, processingInstruction, resolveEntity, setDocumentLocator, skippedEntity, startDocument, startElement, startPrefixMapping, unparsedEntityDecl, warning
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Field Detail

      • subHandler

        protected NodeHandler subHandler
        NodeHandler subHandler : the Handler for the subnode.
    • Constructor Detail

      • NodeHandler

        public NodeHandler()
    • Method Detail

      • hasCompletedNode

        public boolean hasCompletedNode()
        To check if a node is completed.
        Returns:
        true if the node is completed.
      • completedNode

        protected void completedNode()
        if the node is completed, the boolean completed becomes true.
MELTING5.2.0/javadoc/melting/handlers/package-tree.html0000644000175000017500000001146212371207646022150 0ustar marinemarine melting.handlers Class Hierarchy

Hierarchy For Package melting.handlers

Package Hierarchies:

Class Hierarchy

  • java.lang.Object
    • org.xml.sax.helpers.DefaultHandler (implements org.xml.sax.ContentHandler, org.xml.sax.DTDHandler, org.xml.sax.EntityResolver, org.xml.sax.ErrorHandler)
MELTING5.2.0/javadoc/melting/handlers/package-use.html0000644000175000017500000001162612371207646022007 0ustar marinemarine Uses of Package melting.handlers (MELTING Java 5 API)

Uses of Package
melting.handlers

MELTING5.2.0/javadoc/melting/handlers/class-use/0000755000175000017500000000000012371207646020625 5ustar marinemarineMELTING5.2.0/javadoc/melting/handlers/class-use/NodeHandler.html0000644000175000017500000001644112371207646023704 0ustar marinemarine Uses of Class melting.handlers.NodeHandler (MELTING Java 5 API)

Uses of Class
melting.handlers.NodeHandler

MELTING5.2.0/javadoc/melting/handlers/class-use/DataHandler.html0000644000175000017500000000764512371207646023676 0ustar marinemarine Uses of Class melting.handlers.DataHandler (MELTING Java 5 API)

Uses of Class
melting.handlers.DataHandler

No usage of melting.handlers.DataHandler
MELTING5.2.0/javadoc/melting/handlers/class-use/EnergyHandler.html0000644000175000017500000000767312371207646024257 0ustar marinemarine Uses of Class melting.handlers.EnergyHandler (MELTING Java 5 API)

Uses of Class
melting.handlers.EnergyHandler

No usage of melting.handlers.EnergyHandler
MELTING5.2.0/javadoc/melting/handlers/class-use/ThermoHandler.html0000644000175000017500000000767312371207646024264 0ustar marinemarine Uses of Class melting.handlers.ThermoHandler (MELTING Java 5 API)

Uses of Class
melting.handlers.ThermoHandler

No usage of melting.handlers.ThermoHandler
MELTING5.2.0/javadoc/melting/handlers/DataHandler.html0000644000175000017500000003414212371207646021767 0ustar marinemarine DataHandler
melting.handlers

Class DataHandler

  • All Implemented Interfaces:
    org.xml.sax.ContentHandler, org.xml.sax.DTDHandler, org.xml.sax.EntityResolver, org.xml.sax.ErrorHandler


    public class DataHandler
    extends NodeHandler
    This class represents a Handler to parse the Data nodes in the xml files. It extends NodeHandler.
    • Constructor Summary

      Constructors 
      Constructor and Description
      DataHandler() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      void characters(char[] ch, int start, int length) 
      void endElement(java.lang.String uri, java.lang.String localName, java.lang.String name) 
      java.util.HashMap<java.lang.String,Thermodynamics> getMap()
      This method is called to get the map of DataHandler.
      java.lang.String getType()
      This method is called to get the type String of DataHandler.
      void startElement(java.lang.String uri, java.lang.String localName, java.lang.String name, org.xml.sax.Attributes attributes) 
      • Methods inherited from class org.xml.sax.helpers.DefaultHandler

        endDocument, endPrefixMapping, error, fatalError, ignorableWhitespace, notationDecl, processingInstruction, resolveEntity, setDocumentLocator, skippedEntity, startDocument, startPrefixMapping, unparsedEntityDecl, warning
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • DataHandler

        public DataHandler()
    • Method Detail

      • getMap

        public java.util.HashMap<java.lang.String,Thermodynamics> getMap()
        This method is called to get the map of DataHandler.
        Returns:
        the map of DataHandler.
      • getType

        public java.lang.String getType()
        This method is called to get the type String of DataHandler.
        Returns:
        the 'type' of the DataHandler.
      • startElement

        public void startElement(java.lang.String uri,
                        java.lang.String localName,
                        java.lang.String name,
                        org.xml.sax.Attributes attributes)
                          throws org.xml.sax.SAXException
        Specified by:
        startElement in interface org.xml.sax.ContentHandler
        Overrides:
        startElement in class org.xml.sax.helpers.DefaultHandler
        Throws:
        org.xml.sax.SAXException
      • characters

        public void characters(char[] ch,
                      int start,
                      int length)
                        throws org.xml.sax.SAXException
        Specified by:
        characters in interface org.xml.sax.ContentHandler
        Overrides:
        characters in class org.xml.sax.helpers.DefaultHandler
        Throws:
        org.xml.sax.SAXException
      • endElement

        public void endElement(java.lang.String uri,
                      java.lang.String localName,
                      java.lang.String name)
                        throws org.xml.sax.SAXException
        Specified by:
        endElement in interface org.xml.sax.ContentHandler
        Overrides:
        endElement in class org.xml.sax.helpers.DefaultHandler
        Throws:
        org.xml.sax.SAXException
MELTING5.2.0/javadoc/melting/handlers/package-summary.html0000644000175000017500000001237112371207646022706 0ustar marinemarine melting.handlers

Package melting.handlers

  • Class Summary 
    Class Description
    DataHandler
    This class represents a Handler to parse the Data nodes in the xml files.
    EnergyHandler
    This class represents a Handler to parse the enthalpy or entropy nodes in the xml files.
    NodeHandler
    This class represents a Handler for any node of the data xml files.
    ThermoHandler
    This class represents a Handler to parse the subnodes to the data nodes in the xml files.
MELTING5.2.0/javadoc/melting/handlers/EnergyHandler.html0000644000175000017500000003427512371207646022356 0ustar marinemarine EnergyHandler
melting.handlers

Class EnergyHandler

  • All Implemented Interfaces:
    org.xml.sax.ContentHandler, org.xml.sax.DTDHandler, org.xml.sax.EntityResolver, org.xml.sax.ErrorHandler


    public class EnergyHandler
    extends NodeHandler
    This class represents a Handler to parse the enthalpy or entropy nodes in the xml files. It extends NodeHandler.
    • Constructor Summary

      Constructors 
      Constructor and Description
      EnergyHandler() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      void characters(char[] ch, int start, int length) 
      void endElement(java.lang.String uri, java.lang.String localName, java.lang.String name) 
      double getEnergy()
      This method is called to get the energy of EnergyHandler.
      boolean getHasEnergy()
      This method is called to get the hasEnergy of EnergyHandler.
      void startElement(java.lang.String uri, java.lang.String localName, java.lang.String name, org.xml.sax.Attributes attributes) 
      • Methods inherited from class org.xml.sax.helpers.DefaultHandler

        endDocument, endPrefixMapping, error, fatalError, ignorableWhitespace, notationDecl, processingInstruction, resolveEntity, setDocumentLocator, skippedEntity, startDocument, startPrefixMapping, unparsedEntityDecl, warning
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • EnergyHandler

        public EnergyHandler()
    • Method Detail

      • getEnergy

        public double getEnergy()
        This method is called to get the energy of EnergyHandler.
        Returns:
        double : the energy of EnergyHandler.
      • getHasEnergy

        public boolean getHasEnergy()
        This method is called to get the hasEnergy of EnergyHandler.
        Returns:
        double : the energy of EnergyHandler.
      • startElement

        public void startElement(java.lang.String uri,
                        java.lang.String localName,
                        java.lang.String name,
                        org.xml.sax.Attributes attributes)
                          throws org.xml.sax.SAXException
        Specified by:
        startElement in interface org.xml.sax.ContentHandler
        Overrides:
        startElement in class org.xml.sax.helpers.DefaultHandler
        Throws:
        org.xml.sax.SAXException
      • characters

        public void characters(char[] ch,
                      int start,
                      int length)
                        throws org.xml.sax.SAXException
        Specified by:
        characters in interface org.xml.sax.ContentHandler
        Overrides:
        characters in class org.xml.sax.helpers.DefaultHandler
        Throws:
        org.xml.sax.SAXException
      • endElement

        public void endElement(java.lang.String uri,
                      java.lang.String localName,
                      java.lang.String name)
                        throws org.xml.sax.SAXException
        Specified by:
        endElement in interface org.xml.sax.ContentHandler
        Overrides:
        endElement in class org.xml.sax.helpers.DefaultHandler
        Throws:
        org.xml.sax.SAXException
MELTING5.2.0/javadoc/melting/handlers/ThermoHandler.html0000644000175000017500000004264212371207646022360 0ustar marinemarine ThermoHandler
melting.handlers

Class ThermoHandler

  • All Implemented Interfaces:
    org.xml.sax.ContentHandler, org.xml.sax.DTDHandler, org.xml.sax.EntityResolver, org.xml.sax.ErrorHandler


    public class ThermoHandler
    extends NodeHandler
    This class represents a Handler to parse the subnodes to the data nodes in the xml files. It extends the NodeHandler class
    • Constructor Summary

      Constructors 
      Constructor and Description
      ThermoHandler(java.lang.String nodeName)
      creates a ThermoHandler object and initialises the instance variables of this object.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      void characters(char[] ch, int start, int length) 
      void endElement(java.lang.String uri, java.lang.String localName, java.lang.String name) 
      java.util.HashMap<java.lang.String,java.lang.String> getAttribut()
      This method is called to get the attribut HashMap of the ThermoHandler object.
      java.lang.Double getEnthalpy()
      This method is called to get the enthalpy double value of the ThermoHandler object.
      java.lang.Double getEntropy()
      This method is called to get the entropy double value of the ThermoHandler object.
      java.lang.String getName()
      This method is called to get the name String of the ThermoHandler object.
      Thermodynamics getThermo()
      This method is called to get the Thermodynamics of the ThermoHandler object.
      void initialiseAttributes()
      initialises the attribut HashMap of the ThermoHandler object.
      void startElement(java.lang.String uri, java.lang.String localName, java.lang.String name, org.xml.sax.Attributes attributes) 
      • Methods inherited from class org.xml.sax.helpers.DefaultHandler

        endDocument, endPrefixMapping, error, fatalError, ignorableWhitespace, notationDecl, processingInstruction, resolveEntity, setDocumentLocator, skippedEntity, startDocument, startPrefixMapping, unparsedEntityDecl, warning
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • ThermoHandler

        public ThermoHandler(java.lang.String nodeName)
        creates a ThermoHandler object and initialises the instance variables of this object.
        Parameters:
        nodeName - : node name
    • Method Detail

      • getName

        public java.lang.String getName()
        This method is called to get the name String of the ThermoHandler object.
        Returns:
        the name String of the ThermoHandler object.
      • getEnthalpy

        public java.lang.Double getEnthalpy()
        This method is called to get the enthalpy double value of the ThermoHandler object.
        Returns:
        the enthalpy double value of the ThermoHandler object.
      • getEntropy

        public java.lang.Double getEntropy()
        This method is called to get the entropy double value of the ThermoHandler object.
        Returns:
        the entropy double value of the ThermoHandler object.
      • getThermo

        public Thermodynamics getThermo()
        This method is called to get the Thermodynamics of the ThermoHandler object.
        Returns:
        the Thermodynamics of the ThermoHandler object.
      • getAttribut

        public java.util.HashMap<java.lang.String,java.lang.String> getAttribut()
        This method is called to get the attribut HashMap of the ThermoHandler object.
        Returns:
        the attribut HashMap of the ThermoHandler object.
      • initialiseAttributes

        public void initialiseAttributes()
        initialises the attribut HashMap of the ThermoHandler object.
      • startElement

        public void startElement(java.lang.String uri,
                        java.lang.String localName,
                        java.lang.String name,
                        org.xml.sax.Attributes attributes)
                          throws org.xml.sax.SAXException
        Specified by:
        startElement in interface org.xml.sax.ContentHandler
        Overrides:
        startElement in class org.xml.sax.helpers.DefaultHandler
        Throws:
        org.xml.sax.SAXException
      • characters

        public void characters(char[] ch,
                      int start,
                      int length)
                        throws org.xml.sax.SAXException
        Specified by:
        characters in interface org.xml.sax.ContentHandler
        Overrides:
        characters in class org.xml.sax.helpers.DefaultHandler
        Throws:
        org.xml.sax.SAXException
      • endElement

        public void endElement(java.lang.String uri,
                      java.lang.String localName,
                      java.lang.String name)
                        throws org.xml.sax.SAXException
        Specified by:
        endElement in interface org.xml.sax.ContentHandler
        Overrides:
        endElement in class org.xml.sax.helpers.DefaultHandler
        Throws:
        org.xml.sax.SAXException
MELTING5.2.0/javadoc/melting/CompatibleMain.html0000644000175000017500000001740712371207646020711 0ustar marinemarine CompatibleMain
melting

Class CompatibleMain

  • java.lang.Object
    • melting.CompatibleMain


  • public class CompatibleMain
    extends java.lang.Object
    • Constructor Summary

      Constructors 
      Constructor and Description
      CompatibleMain() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • CompatibleMain

        public CompatibleMain()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
        Parameters:
        args - : contains the options entered by the user.
MELTING5.2.0/javadoc/package-list0000644000175000017500000000171712371207646015764 0ustar marinemarineexamples melting melting.approximativeMethods melting.configuration melting.correctionMethods melting.exceptions melting.handlers melting.ionCorrection.magnesiumCorrections melting.ionCorrection.mixedNaMgCorrections melting.ionCorrection.sodiumCorrections melting.ionCorrection.sodiumEquivalence melting.methodInterfaces melting.nearestNeighborModel melting.otherCorrections.dmsoCorrections melting.otherCorrections.formamideCorrections melting.patternModels melting.patternModels.InternalLoops melting.patternModels.cngPatterns melting.patternModels.cricksPair melting.patternModels.longBulge melting.patternModels.longDanglingEnds melting.patternModels.secondDanglingEnds melting.patternModels.singleBulge melting.patternModels.singleDanglingEnds melting.patternModels.singleMismatch melting.patternModels.specificAcids melting.patternModels.tandemMismatches melting.patternModels.wobble melting.sequences meltinggui meltinggui.dialogs meltinggui.frames meltinggui.widgets MELTING5.2.0/javadoc/stylesheet.css0000644000175000017500000002560312371207646016400 0ustar marinemarine/* Javadoc style sheet */ /* Overall document style */ body { background-color:#ffffff; color:#353833; font-family:Arial, Helvetica, sans-serif; font-size:76%; margin:0; } a:link, a:visited { text-decoration:none; color:#4c6b87; } a:hover, a:focus { text-decoration:none; color:#bb7a2a; } a:active { text-decoration:none; color:#4c6b87; } a[name] { color:#353833; } a[name]:hover { text-decoration:none; color:#353833; } pre { font-size:1.3em; } h1 { font-size:1.8em; } h2 { font-size:1.5em; } h3 { font-size:1.4em; } h4 { font-size:1.3em; } h5 { font-size:1.2em; } h6 { font-size:1.1em; } ul { list-style-type:disc; } code, tt { font-size:1.2em; } dt code { font-size:1.2em; } table tr td dt code { font-size:1.2em; vertical-align:top; } sup { font-size:.6em; } /* Document title and Copyright styles */ .clear { clear:both; height:0px; overflow:hidden; } .aboutLanguage { float:right; padding:0px 21px; font-size:.8em; z-index:200; margin-top:-7px; } .legalCopy { margin-left:.5em; } .bar a, .bar a:link, .bar a:visited, .bar a:active { color:#FFFFFF; text-decoration:none; } .bar a:hover, .bar a:focus { color:#bb7a2a; } .tab { background-color:#0066FF; background-image:url(resources/titlebar.gif); background-position:left top; background-repeat:no-repeat; color:#ffffff; padding:8px; width:5em; font-weight:bold; } /* Navigation bar styles */ .bar { background-image:url(resources/background.gif); background-repeat:repeat-x; color:#FFFFFF; padding:.8em .5em .4em .8em; height:auto;/*height:1.8em;*/ font-size:1em; margin:0; } .topNav { background-image:url(resources/background.gif); background-repeat:repeat-x; color:#FFFFFF; float:left; padding:0; width:100%; clear:right; height:2.8em; padding-top:10px; overflow:hidden; } .bottomNav { margin-top:10px; background-image:url(resources/background.gif); background-repeat:repeat-x; color:#FFFFFF; float:left; padding:0; width:100%; clear:right; height:2.8em; padding-top:10px; overflow:hidden; } .subNav { background-color:#dee3e9; border-bottom:1px solid #9eadc0; float:left; width:100%; overflow:hidden; } .subNav div { clear:left; float:left; padding:0 0 5px 6px; 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padding-top:8px; padding-left:8px; display:block; float:left; background-image:url(resources/titlebar.gif); height:18px; } .overviewSummary .tabEnd, .packageSummary .tabEnd, .contentContainer ul.blockList li.blockList .tabEnd, .summary .tabEnd, .classUseContainer .tabEnd, .constantValuesContainer .tabEnd { width:10px; background-image:url(resources/titlebar_end.gif); background-repeat:no-repeat; background-position:top right; position:relative; float:left; } ul.blockList ul.blockList li.blockList table { margin:0 0 12px 0px; width:100%; } .tableSubHeadingColor { background-color: #EEEEFF; } .altColor { background-color:#eeeeef; } .rowColor { background-color:#ffffff; } .overviewSummary td, .packageSummary td, .contentContainer ul.blockList li.blockList td, .summary td, .classUseContainer td, .constantValuesContainer td { text-align:left; padding:3px 3px 3px 7px; } th.colFirst, th.colLast, th.colOne, .constantValuesContainer th { background:#dee3e9; border-top:1px solid #9eadc0; border-bottom:1px solid #9eadc0; text-align:left; padding:3px 3px 3px 7px; } td.colOne a:link, td.colOne a:active, td.colOne a:visited, td.colOne a:hover, td.colFirst a:link, td.colFirst a:active, td.colFirst a:visited, td.colFirst a:hover, td.colLast a:link, td.colLast a:active, td.colLast a:visited, td.colLast a:hover, .constantValuesContainer td a:link, .constantValuesContainer td a:active, .constantValuesContainer td a:visited, .constantValuesContainer td a:hover { font-weight:bold; } td.colFirst, th.colFirst { border-left:1px solid #9eadc0; white-space:nowrap; } td.colLast, th.colLast { border-right:1px solid #9eadc0; } td.colOne, th.colOne { border-right:1px solid #9eadc0; border-left:1px solid #9eadc0; } table.overviewSummary { padding:0px; margin-left:0px; } table.overviewSummary td.colFirst, table.overviewSummary th.colFirst, table.overviewSummary td.colOne, table.overviewSummary th.colOne { width:25%; vertical-align:middle; } table.packageSummary td.colFirst, table.overviewSummary th.colFirst { width:25%; vertical-align:middle; } /* Content styles */ .description pre { margin-top:0; } .deprecatedContent { margin:0; padding:10px 0; } .docSummary { padding:0; } /* Formatting effect styles */ .sourceLineNo { color:green; padding:0 30px 0 0; } h1.hidden { visibility:hidden; overflow:hidden; font-size:.9em; } .block { display:block; margin:3px 0 0 0; } .strong { font-weight:bold; } MELTING5.2.0/javadoc/deprecated-list.html0000644000175000017500000001011312371207646017422 0ustar marinemarine Deprecated List

Deprecated API

Contents

MELTING5.2.0/javadoc/index.html0000644000175000017500000000516712371207646015475 0ustar marinemarine Generated Documentation (Untitled) <noscript> <div>JavaScript is disabled on your browser.</div> </noscript> <h2>Frame Alert</h2> <p>This document is designed to be viewed using the frames feature. If you see this message, you are using a non-frame-capable web client. Link to <a href="overview-summary.html">Non-frame version</a>.</p> MELTING5.2.0/javadoc/allclasses-noframe.html0000644000175000017500000006264312371207646020143 0ustar marinemarine All Classes

All Classes

MELTING5.2.0/javadoc/serialized-form.html0000644000175000017500000006307012371207646017457 0ustar marinemarine Serialized Form

Serialized Form

  • Package melting.exceptions

  • Package meltinggui

    • Class meltinggui.MeltingGui extends javax.swing.JFrame implements Serializable

      • Serialized Fields

        • outerFrame

          OuterFrame outerFrame
          Frame holding all the other components.
        • commandLineText

          java.lang.String commandLineText
          The text that would be entered into the command line were the user using the command line.
        • mandatoryCommandLineText

          java.lang.String mandatoryCommandLineText
          The mandatory part of the command line text.
        • generalCommandLineText

          java.lang.String generalCommandLineText
          The optional part of the command line text.
    • Class meltinggui.MeltingLayout extends java.lang.Object implements Serializable

      • Serialized Fields

        • parent

          java.awt.Container parent
          The parent Container.
        • hgap

          int hgap
          The horizontal gap between components.
        • vgap

          int vgap
          The vertical gap between components.
        • isValid

          boolean isValid
          Whether or not the layout is valid.
        • componentGroupTypes

          java.util.Map<K,V> componentGroupTypes
          Maps from components to the group they are in (label group or input group).
        • componentLines

          java.util.LinkedList<E> componentLines
          List of component lines: each line is made up of a label group and a input group.
  • Package meltinggui.dialogs

  • Package meltinggui.frames

    • Class meltinggui.frames.ErrorFrame extends javax.swing.JInternalFrame implements Serializable

      • Serialized Fields

        • centerBox

          javax.swing.Box centerBox
          Panel for holding all the widgets.
        • titleLabel

          javax.swing.JLabel titleLabel
          Label with the title - 'An error has occurred.' on it.
        • exceptionLogTextArea

          javax.swing.JTextArea exceptionLogTextArea
          Text area for displaying error messages.
        • exceptionLogScrollPane

          javax.swing.JScrollPane exceptionLogScrollPane
          Scroll pane for holding the text area.
    • Class meltinggui.frames.FrameScreenPosition extends java.lang.Object implements Serializable

      • Serialized Fields

        • frameBounds

          java.awt.Rectangle frameBounds
          The bounds of the frame.
        • maximized

          boolean maximized
          Whether the frame is maximized.
        • iconified

          boolean iconified
          Whether the frame is iconified.
        • visible

          boolean visible
          Whether the frame is visible.
    • Class meltinggui.frames.GuiScreenPositions extends java.lang.Object implements Serializable

      • Serialized Fields

        • outerFrameScreenPosition

          FrameScreenPosition outerFrameScreenPosition
          The screen position of the outer frame.
        • meltingFrameScreenPosition

          FrameScreenPosition meltingFrameScreenPosition
          The screen position of the MELTING frame.
        • errorFrameScreenPosition

          FrameScreenPosition errorFrameScreenPosition
          The screen position of the error frame.
    • Class meltinggui.frames.MeltingFrame extends javax.swing.JInternalFrame implements Serializable

      • Serialized Fields

        • observable

          MeltingObservable observable
          Observable used to send messages back to all observers.
        • commandLineText

          java.lang.String commandLineText
          The text that would be entered into the command line were the user using the command line. Only mandatory options (-C -S -E -P -H) are included.
        • mainPanel

          javax.swing.JPanel mainPanel
        • sequencesPanel

          javax.swing.JPanel sequencesPanel
        • sequenceDialog

          SequenceDialog sequenceDialog
        • hybridizationPanel

          javax.swing.JPanel hybridizationPanel
        • hybridizationDialog

          HybridizationDialog hybridizationDialog
        • oligomerConcentrationPanel

          javax.swing.JPanel oligomerConcentrationPanel
        • oligomerConcentrationDialog

          OligomerConcentrationDialog oligomerConcentrationDialog
        • ionConcentrationsPanel

          javax.swing.JPanel ionConcentrationsPanel
        • ionConcentrationDialog

          IonConcentrationDialog ionConcentrationDialog
        • buttonsPanel

          javax.swing.JPanel buttonsPanel
        • getThermodynamicsButton

          javax.swing.JButton getThermodynamicsButton
        • moreOptionsButton

          javax.swing.JToggleButton moreOptionsButton
        • commandLinePanel

          javax.swing.JPanel commandLinePanel
        • commandLineTextArea

          javax.swing.JTextArea commandLineTextArea
        • resultsPanelPanel

          javax.swing.JPanel resultsPanelPanel
        • resultsPanel

          ResultsPanel resultsPanel
    • Class meltinggui.frames.OuterFrame extends javax.swing.JFrame implements Serializable

      • Serialized Fields

        • desktopPane

          javax.swing.JDesktopPane desktopPane
          Desktop for putting the different frames on.
        • meltingFrame

          MeltingFrame meltingFrame
          Instance of the principle MELTING frame.
        • errorFrame

          ErrorFrame errorFrame
          Error frame for displaying errors.
        • screenPositionsPath

          java.lang.String screenPositionsPath
          The full path to the screen positions file.
  • Package meltinggui.widgets

MELTING5.2.0/javadoc/overview-tree.html0000644000175000017500000017456212371207646017177 0ustar marinemarine Class Hierarchy

Class Hierarchy

Interface Hierarchy

Enum Hierarchy

MELTING5.2.0/javadoc/constant-values.html0000644000175000017500000004553212371207646017514 0ustar marinemarine Constant Field Values

Constant Field Values

Contents

melting.configuration.*

melting.patternModels.*

  • melting.patternModels.singleMismatch.Watkins11mm 
    Modifier and Type Constant Field Value
    public static final java.lang.String defaultFileName "Watkins2011mm.xml"
MELTING5.2.0/javadoc/overview-frame.html0000644000175000017500000001110512371207646017311 0ustar marinemarine Overview List

 

MELTING5.2.0/javadoc/examples/0000755000175000017500000000000012371207646015305 5ustar marinemarineMELTING5.2.0/javadoc/examples/MainTestAzobenzene.html0000644000175000017500000001755612371207646021756 0ustar marinemarine MainTestAzobenzene
examples

Class MainTestAzobenzene

  • java.lang.Object
    • examples.MainTestAzobenzene


  • public class MainTestAzobenzene
    extends java.lang.Object
    This class exists to test the different azobenzene methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestAzobenzene

        public MainTestAzobenzene()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTest.html0000644000175000017500000013131512371207646017723 0ustar marinemarine MainTest
examples

Class MainTest

  • java.lang.Object
    • examples.MainTest


  • public class MainTest
    extends java.lang.Object
    This class contains the different method tests.
    • Constructor Summary

      Constructors 
      Constructor and Description
      MainTest() 
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void displayResults(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String solution, java.lang.String nucleotides, java.lang.String option)
      displays the computed and experimental melting temperature for each method or model to test.
      static void displayResultsDanglingEndMeltingC(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String ion, java.lang.String nucleotides)
      displays the computed and experimental melting temperature for single dangling ends.
      static void displayResultsDNA_RNAMelting4_3(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String ion, java.lang.String nucleotides)
      displays the computed and experimental melting temperature for DNA/RNA duplexes.
      static void displayResultsDNA_RNAMeltingC(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String ion, java.lang.String nucleotides)
      displays the computed and experimental melting temperature for DNA/RNA duplexes.
      static void displayResultsInosineMelting4_3WithComplementarySequence(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String solution, java.lang.String nucleotides)
      displays the computed and experimental melting temperature for each method or model to test.
      static void displayResultsLongDanglingEnd(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String solution, java.lang.String nucleotides, java.lang.String option)
      displays the computed and experimental melting temperature for each dangling end method or model.
      static void displayResultsMagnesium(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String nucleotides, java.lang.String option)
      displays the computed and experimental melting temperature for each method or model to test with different magnesium concentrations.
      static void displayResultsMeltingC(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String ion, java.lang.String nucleotides)
      displays the computed and experimental melting temperature for each method or model to test.
      static void displayResultsMeltingC4_3(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String ion, java.lang.String nucleotides)
      displays the computed and experimental melting temperature for each method or model to test.
      static void displayResultsMeltingC4_3SelfComplementary(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String ion, java.lang.String nucleotides)
      displays the computed and experimental melting temperature for each method or model to test.
      static void displayResultsMeltingCSelfComplementary(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String ion, java.lang.String nucleotides)
      displays the computed and experimental melting temperature for each method or model to test.
      static void displayResultsMismatchMeltingCWithComplementarySequence(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String ion, java.lang.String nucleotides)
      displays the computed and experimental melting temperature for single mismatches.
      static void displayResultsNaEq(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String nucleotides, java.lang.String option)
      displays the computed and experimental melting temperature for each NaEq method or model to test with different magnesium concentrations.
      static void displayResultsNaEq(java.util.Properties properties, java.lang.String hybridization)
      displays the computed and experimental melting temperature with MELTING 4.2 approximative formula and with different magnesium concentrations.
      static void displayResultsSelf(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String solution, java.lang.String nucleotides, java.lang.String option)
      displays the computed and experimental melting temperature for each method or model to test.
      static void displayResultsSodium(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String nucleotides, java.lang.String option)
      displays the computed and experimental melting temperature for each method or model to test with different sodium concentrations.
      static void displayResultsWithComplementarySequence(java.util.Properties properties, java.util.ArrayList<java.lang.String> methodNames, java.lang.String hybridization, java.lang.String solution, java.lang.String nucleotides, java.lang.String option)
      displays the computed and experimental melting temperature for each method or model to test.
      static double getC4_3MeltingResult(java.lang.String args)
      to run melting 4.3 and get the results
      static double getCMeltingResult(java.lang.String args)
      to run melting 4.2 and get the results
      static double getMeltingTest(java.lang.String[] args)
      computes the enthalpy, entropy and melting temperature with the options in String [] args.
      static java.util.Properties loadSequencesTest(java.lang.String fileName)
      loads the data from the file and stocks them in a Properties object.
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTest

        public MainTest()
    • Method Detail

      • loadSequencesTest

        public static java.util.Properties loadSequencesTest(java.lang.String fileName)
        loads the data from the file and stocks them in a Properties object.
        Parameters:
        fileName - : name or pathway of the file containing the experimental data.
        Returns:
        Properties containing the experimental data from the file.
      • getMeltingTest

        public static double getMeltingTest(java.lang.String[] args)
        computes the enthalpy, entropy and melting temperature with the options in String [] args.
        Parameters:
        args - : contains the test options
        Returns:
        double : melting temperature.
      • displayResults

        public static void displayResults(java.util.Properties properties,
                          java.util.ArrayList<java.lang.String> methodNames,
                          java.lang.String hybridization,
                          java.lang.String solution,
                          java.lang.String nucleotides,
                          java.lang.String option)
        displays the computed and experimental melting temperature for each method or model to test.
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        solution - : contains the different ion and agent concentrations
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
      • displayResultsSodium

        public static void displayResultsSodium(java.util.Properties properties,
                                java.util.ArrayList<java.lang.String> methodNames,
                                java.lang.String hybridization,
                                java.lang.String nucleotides,
                                java.lang.String option)
        displays the computed and experimental melting temperature for each method or model to test with different sodium concentrations.
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
      • displayResultsMagnesium

        public static void displayResultsMagnesium(java.util.Properties properties,
                                   java.util.ArrayList<java.lang.String> methodNames,
                                   java.lang.String hybridization,
                                   java.lang.String nucleotides,
                                   java.lang.String option)
        displays the computed and experimental melting temperature for each method or model to test with different magnesium concentrations.
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
      • displayResultsNaEq

        public static void displayResultsNaEq(java.util.Properties properties,
                              java.util.ArrayList<java.lang.String> methodNames,
                              java.lang.String hybridization,
                              java.lang.String nucleotides,
                              java.lang.String option)
        displays the computed and experimental melting temperature for each NaEq method or model to test with different magnesium concentrations.
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
      • displayResultsNaEq

        public static void displayResultsNaEq(java.util.Properties properties,
                              java.lang.String hybridization)
        displays the computed and experimental melting temperature with MELTING 4.2 approximative formula and with different magnesium concentrations.
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
      • displayResultsLongDanglingEnd

        public static void displayResultsLongDanglingEnd(java.util.Properties properties,
                                         java.util.ArrayList<java.lang.String> methodNames,
                                         java.lang.String hybridization,
                                         java.lang.String solution,
                                         java.lang.String nucleotides,
                                         java.lang.String option)
        displays the computed and experimental melting temperature for each dangling end method or model.
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        solution - : contains the different ion and agent concentrations
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
      • displayResultsWithComplementarySequence

        public static void displayResultsWithComplementarySequence(java.util.Properties properties,
                                                   java.util.ArrayList<java.lang.String> methodNames,
                                                   java.lang.String hybridization,
                                                   java.lang.String solution,
                                                   java.lang.String nucleotides,
                                                   java.lang.String option)
        displays the computed and experimental melting temperature for each method or model to test. In the experimental data, the complementary sequence is given.
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        solution - : contains the different ion and agent concentrations
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
      • displayResultsInosineMelting4_3WithComplementarySequence

        public static void displayResultsInosineMelting4_3WithComplementarySequence(java.util.Properties properties,
                                                                    java.util.ArrayList<java.lang.String> methodNames,
                                                                    java.lang.String hybridization,
                                                                    java.lang.String solution,
                                                                    java.lang.String nucleotides)
        displays the computed and experimental melting temperature for each method or model to test. (melting 4.3) In the experimental data, the complementary sequence is given.
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        solution - : contains the different ion and agent concentrations
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
      • displayResultsMismatchMeltingCWithComplementarySequence

        public static void displayResultsMismatchMeltingCWithComplementarySequence(java.util.Properties properties,
                                                                   java.util.ArrayList<java.lang.String> methodNames,
                                                                   java.lang.String hybridization,
                                                                   java.lang.String ion,
                                                                   java.lang.String nucleotides)
        displays the computed and experimental melting temperature for single mismatches. (melting 4.2)
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        ion - : contains the different ion concentrations
        nucleotides - : oligomer concentration
      • displayResultsDanglingEndMeltingC

        public static void displayResultsDanglingEndMeltingC(java.util.Properties properties,
                                             java.util.ArrayList<java.lang.String> methodNames,
                                             java.lang.String hybridization,
                                             java.lang.String ion,
                                             java.lang.String nucleotides)
        displays the computed and experimental melting temperature for single dangling ends. (melting 4.2)
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        ion - : contains the different ion concentrations
        nucleotides - : oligomer concentration
      • displayResultsSelf

        public static void displayResultsSelf(java.util.Properties properties,
                              java.util.ArrayList<java.lang.String> methodNames,
                              java.lang.String hybridization,
                              java.lang.String solution,
                              java.lang.String nucleotides,
                              java.lang.String option)
        displays the computed and experimental melting temperature for each method or model to test. The experimental data are for self complementary sequences.
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        solution - : contains the different ion and agent concentrations
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
      • getCMeltingResult

        public static double getCMeltingResult(java.lang.String args)
        to run melting 4.2 and get the results
        Parameters:
        args - : contains test options
        Returns:
        double : computed melting temperature
      • getC4_3MeltingResult

        public static double getC4_3MeltingResult(java.lang.String args)
        to run melting 4.3 and get the results
        Parameters:
        args - : contains test options
        Returns:
        double : computed melting temperature
      • displayResultsMeltingC

        public static void displayResultsMeltingC(java.util.Properties properties,
                                  java.util.ArrayList<java.lang.String> methodNames,
                                  java.lang.String hybridization,
                                  java.lang.String ion,
                                  java.lang.String nucleotides)
        displays the computed and experimental melting temperature for each method or model to test. (melting 4.2)
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        ion - : contains the different ion concentrations
        nucleotides - : oligomer concentration
      • displayResultsDNA_RNAMeltingC

        public static void displayResultsDNA_RNAMeltingC(java.util.Properties properties,
                                         java.util.ArrayList<java.lang.String> methodNames,
                                         java.lang.String hybridization,
                                         java.lang.String ion,
                                         java.lang.String nucleotides)
        displays the computed and experimental melting temperature for DNA/RNA duplexes. (melting 4.2)
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        ion - : contains the different ion concentrations
        nucleotides - : oligomer concentration
      • displayResultsDNA_RNAMelting4_3

        public static void displayResultsDNA_RNAMelting4_3(java.util.Properties properties,
                                           java.util.ArrayList<java.lang.String> methodNames,
                                           java.lang.String hybridization,
                                           java.lang.String ion,
                                           java.lang.String nucleotides)
        displays the computed and experimental melting temperature for DNA/RNA duplexes. (melting 4.3)
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        ion - : contains the different ion concentrations
        nucleotides - : oligomer concentration
      • displayResultsMeltingC4_3

        public static void displayResultsMeltingC4_3(java.util.Properties properties,
                                     java.util.ArrayList<java.lang.String> methodNames,
                                     java.lang.String hybridization,
                                     java.lang.String ion,
                                     java.lang.String nucleotides)
        displays the computed and experimental melting temperature for each method or model to test. (melting 4.3)
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        ion - : contains the different ion concentrations
        nucleotides - : oligomer concentration
      • displayResultsMeltingCSelfComplementary

        public static void displayResultsMeltingCSelfComplementary(java.util.Properties properties,
                                                   java.util.ArrayList<java.lang.String> methodNames,
                                                   java.lang.String hybridization,
                                                   java.lang.String ion,
                                                   java.lang.String nucleotides)
        displays the computed and experimental melting temperature for each method or model to test. (melting 4.2)
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        solution - : contains the different ion and agent concentrations
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
      • displayResultsMeltingC4_3SelfComplementary

        public static void displayResultsMeltingC4_3SelfComplementary(java.util.Properties properties,
                                                      java.util.ArrayList<java.lang.String> methodNames,
                                                      java.lang.String hybridization,
                                                      java.lang.String ion,
                                                      java.lang.String nucleotides)
        displays the computed and experimental melting temperature for each method or model to test. (melting 4.3)
        Parameters:
        properties - : contains the experimental data.
        methodNames - : contains all the method or model to test with the experimental data.
        hybridization - : type of hybridization
        solution - : contains the different ion and agent concentrations
        nucleotides - : oligomer concentration
        option - : option name for the pattern computation method.
MELTING5.2.0/javadoc/examples/MainTestInosineMelting4_3.html0000644000175000017500000001757612371207646023112 0ustar marinemarine MainTestInosineMelting4_3
examples

Class MainTestInosineMelting4_3

  • java.lang.Object
    • examples.MainTestInosineMelting4_3


  • public class MainTestInosineMelting4_3
    extends java.lang.Object
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestInosineMelting4_3

        public MainTestInosineMelting4_3()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestMeltingCPerfectMatching.html0000644000175000017500000002014512371207646024330 0ustar marinemarine MainTestMeltingCPerfectMatching
examples

Class MainTestMeltingCPerfectMatching

  • java.lang.Object
    • examples.MainTestMeltingCPerfectMatching


  • public class MainTestMeltingCPerfectMatching
    extends java.lang.Object
    This class exists to test the different nearest neighbor parameters with Melting 4.2.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestMeltingCPerfectMatching

        public MainTestMeltingCPerfectMatching()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestLockedAcidNucleic.html0000644000175000017500000001773212371207646023137 0ustar marinemarine MainTestLockedAcidNucleic
examples

Class MainTestLockedAcidNucleic

  • java.lang.Object
    • examples.MainTestLockedAcidNucleic


  • public class MainTestLockedAcidNucleic
    extends java.lang.Object
    This class exists to test the different locked nucleic acid methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestLockedAcidNucleic

        public MainTestLockedAcidNucleic()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestGUBasePairs.html0000644000175000017500000001757312371207646021762 0ustar marinemarine MainTestGUBasePairs
examples

Class MainTestGUBasePairs

  • java.lang.Object
    • examples.MainTestGUBasePairs


  • public class MainTestGUBasePairs
    extends java.lang.Object
    This class exists to test the different GU base pair methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestGUBasePairs

        public MainTestGUBasePairs()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestDNADanglingEndMeltingC.html0000644000175000017500000001774112371207646023772 0ustar marinemarine MainTestDNADanglingEndMeltingC
examples

Class MainTestDNADanglingEndMeltingC

  • java.lang.Object
    • examples.MainTestDNADanglingEndMeltingC


  • public class MainTestDNADanglingEndMeltingC
    extends java.lang.Object
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestDNADanglingEndMeltingC

        public MainTestDNADanglingEndMeltingC()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/package-frame.html0000644000175000017500000000764212371207646020667 0ustar marinemarine examples

examples

MELTING5.2.0/javadoc/examples/MainTestPerfectMatching.html0000644000175000017500000001766712371207646022724 0ustar marinemarine MainTestPerfectMatching
examples

Class MainTestPerfectMatching

  • java.lang.Object
    • examples.MainTestPerfectMatching


  • public class MainTestPerfectMatching
    extends java.lang.Object
    This class exists to test the different nearest neighbor methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestPerfectMatching

        public MainTestPerfectMatching()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/package-tree.html0000644000175000017500000002021512371207646020523 0ustar marinemarine examples Class Hierarchy

Hierarchy For Package examples

Package Hierarchies:
MELTING5.2.0/javadoc/examples/package-use.html0000644000175000017500000000702412371207646020363 0ustar marinemarine Uses of Package examples (MELTING Java 5 API)

Uses of Package
examples

No usage of examples
MELTING5.2.0/javadoc/examples/MainTestApproximativeMode.html0000644000175000017500000001772012371207646023304 0ustar marinemarine MainTestApproximativeMode
examples

Class MainTestApproximativeMode

  • java.lang.Object
    • examples.MainTestApproximativeMode


  • public class MainTestApproximativeMode
    extends java.lang.Object
    This class exists to test the different approximative methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestApproximativeMode

        public MainTestApproximativeMode()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestSecondDanglingEnd.html0000644000175000017500000001774212371207646023161 0ustar marinemarine MainTestSecondDanglingEnd
examples

Class MainTestSecondDanglingEnd

  • java.lang.Object
    • examples.MainTestSecondDanglingEnd


  • public class MainTestSecondDanglingEnd
    extends java.lang.Object
    This class exists to test the different second dangling end methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestSecondDanglingEnd

        public MainTestSecondDanglingEnd()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestInosineBasePairs.html0000644000175000017500000001770512371207646023050 0ustar marinemarine MainTestInosineBasePairs
examples

Class MainTestInosineBasePairs

  • java.lang.Object
    • examples.MainTestInosineBasePairs


  • public class MainTestInosineBasePairs
    extends java.lang.Object
    This class exists to test the different inosine methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestInosineBasePairs

        public MainTestInosineBasePairs()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestSingleDanglingEnd.html0000644000175000017500000001774412371207646023171 0ustar marinemarine MainTestSingleDanglingEnd
examples

Class MainTestSingleDanglingEnd

  • java.lang.Object
    • examples.MainTestSingleDanglingEnd


  • public class MainTestSingleDanglingEnd
    extends java.lang.Object
    This class exists to test the different single dangling end methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestSingleDanglingEnd

        public MainTestSingleDanglingEnd()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestNaEqMethods.html0000644000175000017500000001762212371207646022020 0ustar marinemarine MainTestNaEqMethods
examples

Class MainTestNaEqMethods

  • java.lang.Object
    • examples.MainTestNaEqMethods


  • public class MainTestNaEqMethods
    extends java.lang.Object
    This class exists to test the sodium equivalent formulas with DNA sequences.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestNaEqMethods

        public MainTestNaEqMethods()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestCNGSequences.html0000644000175000017500000001760712371207646022136 0ustar marinemarine MainTestCNGSequences
examples

Class MainTestCNGSequences

  • java.lang.Object
    • examples.MainTestCNGSequences


  • public class MainTestCNGSequences
    extends java.lang.Object
    This class exists to test the different CNG repeats methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestCNGSequences

        public MainTestCNGSequences()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/class-use/0000755000175000017500000000000012371207646017204 5ustar marinemarineMELTING5.2.0/javadoc/examples/class-use/MainTestAzobenzene.html0000644000175000017500000000755512371207646023653 0ustar marinemarine Uses of Class examples.MainTestAzobenzene (MELTING Java 5 API)

Uses of Class
examples.MainTestAzobenzene

No usage of examples.MainTestAzobenzene
MELTING5.2.0/javadoc/examples/class-use/MainTest.html0000644000175000017500000000737712371207646021634 0ustar marinemarine Uses of Class examples.MainTest (MELTING Java 5 API)

Uses of Class
examples.MainTest

No usage of examples.MainTest
MELTING5.2.0/javadoc/examples/class-use/MainTestInosineMelting4_3.html0000644000175000017500000000767212371207646025005 0ustar marinemarine Uses of Class examples.MainTestInosineMelting4_3 (MELTING Java 5 API)

Uses of Class
examples.MainTestInosineMelting4_3

No usage of examples.MainTestInosineMelting4_3
MELTING5.2.0/javadoc/examples/class-use/MainTestMeltingCPerfectMatching.html0000644000175000017500000000777412371207646026244 0ustar marinemarine Uses of Class examples.MainTestMeltingCPerfectMatching (MELTING Java 5 API)

Uses of Class
examples.MainTestMeltingCPerfectMatching

No usage of examples.MainTestMeltingCPerfectMatching
MELTING5.2.0/javadoc/examples/class-use/MainTestLockedAcidNucleic.html0000644000175000017500000000767212371207646025040 0ustar marinemarine Uses of Class examples.MainTestLockedAcidNucleic (MELTING Java 5 API)

Uses of Class
examples.MainTestLockedAcidNucleic

No usage of examples.MainTestLockedAcidNucleic
MELTING5.2.0/javadoc/examples/class-use/MainTestGUBasePairs.html0000644000175000017500000000757012371207646023655 0ustar marinemarine Uses of Class examples.MainTestGUBasePairs (MELTING Java 5 API)

Uses of Class
examples.MainTestGUBasePairs

No usage of examples.MainTestGUBasePairs
MELTING5.2.0/javadoc/examples/class-use/MainTestDNADanglingEndMeltingC.html0000644000175000017500000000776112371207646025672 0ustar marinemarine Uses of Class examples.MainTestDNADanglingEndMeltingC (MELTING Java 5 API)

Uses of Class
examples.MainTestDNADanglingEndMeltingC

No usage of examples.MainTestDNADanglingEndMeltingC
MELTING5.2.0/javadoc/examples/class-use/MainTestPerfectMatching.html0000644000175000017500000000764412371207646024615 0ustar marinemarine Uses of Class examples.MainTestPerfectMatching (MELTING Java 5 API)

Uses of Class
examples.MainTestPerfectMatching

No usage of examples.MainTestPerfectMatching
MELTING5.2.0/javadoc/examples/class-use/MainTestApproximativeMode.html0000644000175000017500000000767212371207646025210 0ustar marinemarine Uses of Class examples.MainTestApproximativeMode (MELTING Java 5 API)

Uses of Class
examples.MainTestApproximativeMode

No usage of examples.MainTestApproximativeMode
MELTING5.2.0/javadoc/examples/class-use/MainTestSecondDanglingEnd.html0000644000175000017500000000767212371207646025061 0ustar marinemarine Uses of Class examples.MainTestSecondDanglingEnd (MELTING Java 5 API)

Uses of Class
examples.MainTestSecondDanglingEnd

No usage of examples.MainTestSecondDanglingEnd
MELTING5.2.0/javadoc/examples/class-use/MainTestInosineBasePairs.html0000644000175000017500000000765712371207646024754 0ustar marinemarine Uses of Class examples.MainTestInosineBasePairs (MELTING Java 5 API)

Uses of Class
examples.MainTestInosineBasePairs

No usage of examples.MainTestInosineBasePairs
MELTING5.2.0/javadoc/examples/class-use/MainTestSingleDanglingEnd.html0000644000175000017500000000767212371207646025067 0ustar marinemarine Uses of Class examples.MainTestSingleDanglingEnd (MELTING Java 5 API)

Uses of Class
examples.MainTestSingleDanglingEnd

No usage of examples.MainTestSingleDanglingEnd
MELTING5.2.0/javadoc/examples/class-use/MainTestNaEqMethods.html0000644000175000017500000000757012371207646023720 0ustar marinemarine Uses of Class examples.MainTestNaEqMethods (MELTING Java 5 API)

Uses of Class
examples.MainTestNaEqMethods

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MELTING5.2.0/javadoc/examples/class-use/MainTestCNGSequences.html0000644000175000017500000000760312371207646024030 0ustar marinemarine Uses of Class examples.MainTestCNGSequences (MELTING Java 5 API)

Uses of Class
examples.MainTestCNGSequences

No usage of examples.MainTestCNGSequences
MELTING5.2.0/javadoc/examples/class-use/MainTestLongDanglingEnd.html0000644000175000017500000000764412371207646024544 0ustar marinemarine Uses of Class examples.MainTestLongDanglingEnd (MELTING Java 5 API)

Uses of Class
examples.MainTestLongDanglingEnd

No usage of examples.MainTestLongDanglingEnd
MELTING5.2.0/javadoc/examples/class-use/MainTestHydroxyadenine.html0000644000175000017500000000763112371207646024540 0ustar marinemarine Uses of Class examples.MainTestHydroxyadenine (MELTING Java 5 API)

Uses of Class
examples.MainTestHydroxyadenine

No usage of examples.MainTestHydroxyadenine
MELTING5.2.0/javadoc/examples/class-use/MainTestMeltingC4_3PerfectMatching.html0000644000175000017500000001003512371207646026532 0ustar marinemarine Uses of Class examples.MainTestMeltingC4_3PerfectMatching (MELTING Java 5 API)

Uses of Class
examples.MainTestMeltingC4_3PerfectMatching

No usage of examples.MainTestMeltingC4_3PerfectMatching
MELTING5.2.0/javadoc/examples/class-use/MainTestTandemMismatches.html0000644000175000017500000000765712371207646025004 0ustar marinemarine Uses of Class examples.MainTestTandemMismatches (MELTING Java 5 API)

Uses of Class
examples.MainTestTandemMismatches

No usage of examples.MainTestTandemMismatches
MELTING5.2.0/javadoc/examples/class-use/MainTestDNAMagnesiumCorrections.html0000644000175000017500000000777412371207646026241 0ustar marinemarine Uses of Class examples.MainTestDNAMagnesiumCorrections (MELTING Java 5 API)

Uses of Class
examples.MainTestDNAMagnesiumCorrections

No usage of examples.MainTestDNAMagnesiumCorrections
MELTING5.2.0/javadoc/examples/class-use/MainTestInternalLoop.html0000644000175000017500000000760312371207646024153 0ustar marinemarine Uses of Class examples.MainTestInternalLoop (MELTING Java 5 API)

Uses of Class
examples.MainTestInternalLoop

No usage of examples.MainTestInternalLoop
MELTING5.2.0/javadoc/examples/class-use/MainTestDNASodiumCorrections.html0000644000175000017500000000773312371207646025547 0ustar marinemarine Uses of Class examples.MainTestDNASodiumCorrections (MELTING Java 5 API)

Uses of Class
examples.MainTestDNASodiumCorrections

No usage of examples.MainTestDNASodiumCorrections
MELTING5.2.0/javadoc/examples/class-use/MainTestApproximativeModeMeltingC.html0000644000175000017500000001002212371207646026612 0ustar marinemarine Uses of Class examples.MainTestApproximativeModeMeltingC (MELTING Java 5 API)

Uses of Class
examples.MainTestApproximativeModeMeltingC

No usage of examples.MainTestApproximativeModeMeltingC
MELTING5.2.0/javadoc/examples/class-use/MainTestSingleMismatches.html0000644000175000017500000000765712371207646025015 0ustar marinemarine Uses of Class examples.MainTestSingleMismatches (MELTING Java 5 API)

Uses of Class
examples.MainTestSingleMismatches

No usage of examples.MainTestSingleMismatches
MELTING5.2.0/javadoc/examples/class-use/MainTestSingleBulgeLoops.html0000644000175000017500000000765712371207646024773 0ustar marinemarine Uses of Class examples.MainTestSingleBulgeLoops (MELTING Java 5 API)

Uses of Class
examples.MainTestSingleBulgeLoops

No usage of examples.MainTestSingleBulgeLoops
MELTING5.2.0/javadoc/examples/class-use/MainTestDNAMismatchesMeltingC.html0000644000175000017500000000774612371207646025620 0ustar marinemarine Uses of Class examples.MainTestDNAMismatchesMeltingC (MELTING Java 5 API)

Uses of Class
examples.MainTestDNAMismatchesMeltingC

No usage of examples.MainTestDNAMismatchesMeltingC
MELTING5.2.0/javadoc/examples/MainTestLongDanglingEnd.html0000644000175000017500000001772612371207646022647 0ustar marinemarine MainTestLongDanglingEnd
examples

Class MainTestLongDanglingEnd

  • java.lang.Object
    • examples.MainTestLongDanglingEnd


  • public class MainTestLongDanglingEnd
    extends java.lang.Object
    This class exists to test the different long dangling end methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestLongDanglingEnd

        public MainTestLongDanglingEnd()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestHydroxyadenine.html0000644000175000017500000001764212371207646022644 0ustar marinemarine MainTestHydroxyadenine
examples

Class MainTestHydroxyadenine

  • java.lang.Object
    • examples.MainTestHydroxyadenine


  • public class MainTestHydroxyadenine
    extends java.lang.Object
    This class exists to test the different hydroxyadenine methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestHydroxyadenine

        public MainTestHydroxyadenine()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestSingleMismatchLockedAcidNucleic.html0000644000175000017500000002034712371207646025763 0ustar marinemarine MainTestSingleMismatchLockedAcidNucleic
examples

Class MainTestSingleMismatchLockedAcidNucleic

  • java.lang.Object
    • examples.MainTestSingleMismatchLockedAcidNucleic


  • public class MainTestSingleMismatchLockedAcidNucleic
    extends java.lang.Object
    This class exists to test the different tandem locked nucleic acid methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestSingleMismatchLockedAcidNucleic

        public MainTestSingleMismatchLockedAcidNucleic()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/package-summary.html0000644000175000017500000002614212371207646021266 0ustar marinemarine examples

Package examples

MELTING5.2.0/javadoc/examples/MainTestMeltingC4_3PerfectMatching.html0000644000175000017500000002023212371207646024633 0ustar marinemarine MainTestMeltingC4_3PerfectMatching
examples

Class MainTestMeltingC4_3PerfectMatching

  • java.lang.Object
    • examples.MainTestMeltingC4_3PerfectMatching


  • public class MainTestMeltingC4_3PerfectMatching
    extends java.lang.Object
    This class exists to test the different nearest neighbor parameters with Melting 4.3.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestMeltingC4_3PerfectMatching

        public MainTestMeltingC4_3PerfectMatching()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestTandemMismatches.html0000644000175000017500000001740312371207646023073 0ustar marinemarine MainTestTandemMismatches
examples

Class MainTestTandemMismatches

  • java.lang.Object
    • examples.MainTestTandemMismatches


  • public class MainTestTandemMismatches
    extends java.lang.Object
    This class exists to test the different tandem mimsatches methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestTandemMismatches

        public MainTestTandemMismatches()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestDNAMagnesiumCorrections.html0000644000175000017500000002015512371207646024326 0ustar marinemarine MainTestDNAMagnesiumCorrections
examples

Class MainTestDNAMagnesiumCorrections

  • java.lang.Object
    • examples.MainTestDNAMagnesiumCorrections


  • public class MainTestDNAMagnesiumCorrections
    extends java.lang.Object
    This class exists to test the different magnesium corrections with DNA sequences.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestDNAMagnesiumCorrections

        public MainTestDNAMagnesiumCorrections()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestInternalLoop.html0000644000175000017500000001761512371207646022260 0ustar marinemarine MainTestInternalLoop
examples

Class MainTestInternalLoop

  • java.lang.Object
    • examples.MainTestInternalLoop


  • public class MainTestInternalLoop
    extends java.lang.Object
    This class exists to test the different internal loop methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestInternalLoop

        public MainTestInternalLoop()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestDNASodiumCorrections.html0000644000175000017500000002004112371207646023633 0ustar marinemarine MainTestDNASodiumCorrections
examples

Class MainTestDNASodiumCorrections

  • java.lang.Object
    • examples.MainTestDNASodiumCorrections


  • public class MainTestDNASodiumCorrections
    extends java.lang.Object
    This class exists to test the different sodium corrections with DNA sequences.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestDNASodiumCorrections

        public MainTestDNASodiumCorrections()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestTandemLockedAcidNucleic.html0000644000175000017500000002015712371207646024263 0ustar marinemarine MainTestTandemLockedAcidNucleic
examples

Class MainTestTandemLockedAcidNucleic

  • java.lang.Object
    • examples.MainTestTandemLockedAcidNucleic


  • public class MainTestTandemLockedAcidNucleic
    extends java.lang.Object
    This class exists to test the different tandem locked nucleic acid methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestTandemLockedAcidNucleic

        public MainTestTandemLockedAcidNucleic()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestApproximativeModeMeltingC.html0000644000175000017500000002016612371207646024725 0ustar marinemarine MainTestApproximativeModeMeltingC
examples

Class MainTestApproximativeModeMeltingC

  • java.lang.Object
    • examples.MainTestApproximativeModeMeltingC


  • public class MainTestApproximativeModeMeltingC
    extends java.lang.Object
    This class exists to test the formulas approximations of MELTING 4.2 with DNA sequences.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestApproximativeModeMeltingC

        public MainTestApproximativeModeMeltingC()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestSingleMismatches.html0000644000175000017500000001775712371207646023120 0ustar marinemarine MainTestSingleMismatches
examples

Class MainTestSingleMismatches

  • java.lang.Object
    • examples.MainTestSingleMismatches


  • public class MainTestSingleMismatches
    extends java.lang.Object
    This class exists to test the different single mismatch methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestSingleMismatches

        public MainTestSingleMismatches()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestSingleBulgeLoops.html0000644000175000017500000001772512371207646023071 0ustar marinemarine MainTestSingleBulgeLoops
examples

Class MainTestSingleBulgeLoops

  • java.lang.Object
    • examples.MainTestSingleBulgeLoops


  • public class MainTestSingleBulgeLoops
    extends java.lang.Object
    This class exists to test the different single bulge loop methods.
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestSingleBulgeLoops

        public MainTestSingleBulgeLoops()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/examples/MainTestDNAMismatchesMeltingC.html0000644000175000017500000001774012371207646023714 0ustar marinemarine MainTestDNAMismatchesMeltingC
examples

Class MainTestDNAMismatchesMeltingC

  • java.lang.Object
    • examples.MainTestDNAMismatchesMeltingC


  • public class MainTestDNAMismatchesMeltingC
    extends java.lang.Object
    • Method Summary

      Methods 
      Modifier and Type Method and Description
      static void main(java.lang.String[] args) 
      • Methods inherited from class java.lang.Object

        clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • MainTestDNAMismatchesMeltingC

        public MainTestDNAMismatchesMeltingC()
    • Method Detail

      • main

        public static void main(java.lang.String[] args)
MELTING5.2.0/javadoc/help-doc.html0000644000175000017500000001747112371207646016062 0ustar marinemarine API Help

How This API Document Is Organized

This API (Application Programming Interface) document has pages corresponding to the items in the navigation bar, described as follows.
  • Overview

    The Overview page is the front page of this API document and provides a list of all packages with a summary for each. This page can also contain an overall description of the set of packages.

  • Package

    Each package has a page that contains a list of its classes and interfaces, with a summary for each. This page can contain six categories:

    • Interfaces (italic)
    • Classes
    • Enums
    • Exceptions
    • Errors
    • Annotation Types
  • Class/Interface

    Each class, interface, nested class and nested interface has its own separate page. Each of these pages has three sections consisting of a class/interface description, summary tables, and detailed member descriptions:

    • Class inheritance diagram
    • Direct Subclasses
    • All Known Subinterfaces
    • All Known Implementing Classes
    • Class/interface declaration
    • Class/interface description
    • Nested Class Summary
    • Field Summary
    • Constructor Summary
    • Method Summary
    • Field Detail
    • Constructor Detail
    • Method Detail

    Each summary entry contains the first sentence from the detailed description for that item. The summary entries are alphabetical, while the detailed descriptions are in the order they appear in the source code. This preserves the logical groupings established by the programmer.

  • Annotation Type

    Each annotation type has its own separate page with the following sections:

    • Annotation Type declaration
    • Annotation Type description
    • Required Element Summary
    • Optional Element Summary
    • Element Detail
  • Enum

    Each enum has its own separate page with the following sections:

    • Enum declaration
    • Enum description
    • Enum Constant Summary
    • Enum Constant Detail
  • Tree (Class Hierarchy)

    There is a Class Hierarchy page for all packages, plus a hierarchy for each package. Each hierarchy page contains a list of classes and a list of interfaces. The classes are organized by inheritance structure starting with java.lang.Object. The interfaces do not inherit from java.lang.Object.

    • When viewing the Overview page, clicking on "Tree" displays the hierarchy for all packages.
    • When viewing a particular package, class or interface page, clicking "Tree" displays the hierarchy for only that package.
  • Deprecated API

    The Deprecated API page lists all of the API that have been deprecated. A deprecated API is not recommended for use, generally due to improvements, and a replacement API is usually given. Deprecated APIs may be removed in future implementations.

  • Index

    The Index contains an alphabetic list of all classes, interfaces, constructors, methods, and fields.

  • Prev/Next

    These links take you to the next or previous class, interface, package, or related page.

  • Frames/No Frames

    These links show and hide the HTML frames. All pages are available with or without frames.

  • All Classes

    The All Classes link shows all classes and interfaces except non-static nested types.

  • Serialized Form

    Each serializable or externalizable class has a description of its serialization fields and methods. This information is of interest to re-implementors, not to developers using the API. While there is no link in the navigation bar, you can get to this information by going to any serialized class and clicking "Serialized Form" in the "See also" section of the class description.

  • Constant Field Values

    The Constant Field Values page lists the static final fields and their values.

This help file applies to API documentation generated using the standard doclet.
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"$NN_PATH" ]; then NN_PATH=/usr/local/share/MELTING/Data fi java -cp melting5.jar melting.Main $* MELTING5.2.0/executable/melting5GUI.bat0000755000175000017500000000006012371207646016761 0ustar marinemarine@echo off java -jar melting5.jar %* @echo on MELTING5.2.0/executable/melting-batch0000755000175000017500000000021412371207646016642 0ustar marinemarine#!/bin/sh cd $(dirname $0) if [ ! "$NN_PATH" ]; then NN_PATH=/usr/local/share/MELTING/Data fi java -cp melting5.jar melting.BatchMain $* MELTING5.2.0/executable/melting40000755000175000017500000000022012371207646015644 0ustar marinemarine#!/bin/sh cd $(dirname $0) if [ ! "$NN_PATH" ]; then NN_PATH=/usr/local/share/MELTING/Data fi java -cp melting5.jar melting.CompatibleMain $*MELTING5.2.0/executable/melting.bat0000755000175000017500000000007212371207646016332 0ustar marinemarine@echo off java -cp melting5.jar melting.Main %* @echo onMELTING5.2.0/executable/melting5GUI0000755000175000017500000000017312371207646016221 0ustar marinemarine#!/bin/sh cd $(dirname $0) if [ ! "$NN_PATH" ]; then NN_PATH=/usr/local/share/MELTING/Data fi java -jar melting5.jar $* MELTING5.2.0/Install.unices0000755000175000017500000000764212371207646014712 0ustar marinemarine#!/bin/bash #/****************************************************************************** # * Script for melting v5 * # * This program computes for a nucleotide probe, the enthalpy, the entropy * # * and the melting temperature of the binding to its complementary template. * # * Four types of hybridisation are possible: DNA/DNA, DNA/RNA, RNA/RNA and mRNA/RNA. * # * Copyright (C) Nicolas Le Novère and Marine Dumousseau 1997-2009* # ******************************************************************************/ # #/* This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA # # Nicolas Le Novère, Marine Dumousseau and William John Gowers # Computational Neurobiology, EMBL-EBI, Genome Campus # Hinxton CB10 1SD United-Kingdom. e-mail: n.lenovere@gmail.com #*/ default_prefix=/usr/local default_bindir='${prefix}/bin' default_mandir=/usr/share/man default_docdir='${prefix}/doc/MELTING' default_srcdir='${prefix}/MELTING/src' default_NNDIR='${prefix}/share/MELTING/Data' #get values from arguments while true do case $# in 0) break ;; esac case $1 in --prefix) shift; prefix=$1; shift ;; --bindir) shift; bindir=$1; shift ;; --mandir) shift; mandir=$1 ;; --docdir) shift; docdir=$1 ;; --nndir) shift; NN_PATH=$1 ;; -h|--help) cat <<______EOF >&2; exit 0 ;; Available options: --prefix directory (defaults to $default_prefix) --bindir directory (defaults to $default_bindir) --mandir directory (defaults to $default_mandir) --docdir directory (defaults to $default_docdir) --srcdir directory (defaults to $default_srcdir) --nndir directory (defaults to $default_NNDIR) --help ______EOF -*) cat <<______EOF >&2; exit 2 ;; Invalid option $1. Try $0 --help to see available options. ______EOF *) break ;; esac done # where to find the files containing the sets of nearest_neighbor parameters. # This one is to initialise the default value of melting. NN_PATH=${NN_PATH:=${prefix:-"/usr/local/share/MELTING"}"/Data"} # MUST EXIST prefix=${prefix:="/usr/local"} # where to put the executables bindir=${bindir:=${prefix}"/bin"} mandir=${mandir:="/usr/share/man"} docdir=${docdir:=${prefix}"/doc/MELTING"} srcdir=${srcdir:=${prefix}"/MELTING/src"} for d in $mandir $bindir $docdir $srcdir $NN_PATH $mandir/man1 ; do if [ -d $d ] && [ ! -w $d ] ; then echo "Can't write to" $d": Permission denied" ; exit 2; fi ; done for d in $mandir/man1 $bindir $docdir $srcdir $NN_PATH ; do mkdir -p $d || exit 2 ; done melting_execs="executable/melting executable/melting4 executable/melting5GUI executable/melting-batch" chmod +x ${melting_execs} cp -f ${melting_execs} ${bindir}/ || exit 2 cp -f executable/melting5.jar ${bindir}/ || exit 2 cp -f doc/melting.1 ${mandir}/man1 || exit 2 cp -i Data/* ${NN_PATH}/ || exit 2 if [ $(id -u) -eq 0 ] ; then profile=/etc/profile ; else if [ -f ~/.bash_profile ] ; then profile=~/.bash_profile ; else profile=~/.profile ; fi fi echo "" >> $profile ; echo "export NN_PATH="$NN_PATH >> $profile ; export NN_PATH echo "Don't forget to set environment variable NN_PATH to" $NN_PATH "in your current shell (it is however set in $profile for your convenience)" echo "MELTING successfully installed" MELTING5.2.0/GeneralPublicLicence0000644000175000017500000004312712371207646016011 0ustar marinemarine GNU GENERAL PUBLIC LICENSE Version 2, June 1991 Copyright (C) 1989, 1991 Free Software Foundation, Inc. 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. 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If the Program specifies a version number of this License which applies to it and "any later version", you have the option of following the terms and conditions either of that version or of any later version published by the Free Software Foundation. If the Program does not specify a version number of this License, you may choose any version ever published by the Free Software Foundation. 10. If you wish to incorporate parts of the Program into other free programs whose distribution conditions are different, write to the author to ask for permission. For software which is copyrighted by the Free Software Foundation, write to the Free Software Foundation; we sometimes make exceptions for this. Our decision will be guided by the two goals of preserving the free status of all derivatives of our free software and of promoting the sharing and reuse of software generally. NO WARRANTY 11. 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IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. END OF TERMS AND CONDITIONS How to Apply These Terms to Your New Programs If you develop a new program, and you want it to be of the greatest possible use to the public, the best way to achieve this is to make it free software which everyone can redistribute and change under these terms. To do so, attach the following notices to the program. It is safest to attach them to the start of each source file to most effectively convey the exclusion of warranty; and each file should have at least the "copyright" line and a pointer to where the full notice is found. Copyright (C) 19yy This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Also add information on how to contact you by electronic and paper mail. If the program is interactive, make it output a short notice like this when it starts in an interactive mode: Gnomovision version 69, Copyright (C) 19yy name of author Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. This is free software, and you are welcome to redistribute it under certain conditions; type `show c' for details. The hypothetical commands `show w' and `show c' should show the appropriate parts of the General Public License. Of course, the commands you use may be called something other than `show w' and `show c'; they could even be mouse-clicks or menu items--whatever suits your program. You should also get your employer (if you work as a programmer) or your school, if any, to sign a "copyright disclaimer" for the program, if necessary. Here is a sample; alter the names: Yoyodyne, Inc., hereby disclaims all copyright interest in the program `Gnomovision' (which makes passes at compilers) written by James Hacker. , 1 April 1989 Ty Coon, President of Vice This General Public License does not permit incorporating your program into proprietary programs. If your program is a subroutine library, you may consider it more useful to permit linking proprietary applications with the library. If this is what you want to do, use the GNU Library General Public License instead of this License. MELTING5.2.0/README0000644000175000017500000000613012371207646012740 0ustar marinemarine[INSTALLATION] Unbundle the distribution in the proper place (e.g. /usr/local/ or c:\Program Files). Some pre-compiled binaries are located in the directory bin. The program just needs a Java 1.5 environment (http://java.sun.com/javase/downloads/index_jdk5.jsp). If you want to build this project, you need to have ant installed on your system ( http://ant.apache.org). When this is done, you just need to type buildProject.sh. The resulting classes will be in ./build/src, the resulting jar in ./build/lib and the generated Javadoc in ./build/javadoc. UNICES Type `sudo Install.unice' to install the program. The manpage melting.1 is moved in the proper location during the installation. The other files can stay in doc or the entire doc directory can be moved under the name melting in /usr/doc or an equivalent directory. Be aware : the Install.unice script is for ubuntu, check if the executable and the Data are moved in the proper place. The melting5.jar is moved with the executable in /usr/local/bin. WINDOWS The documentation is located in the directory doc. The files containing the nearest-neighbor parameters are located in the directory Data. [EXECUTION] READ THE DOCUMENTATION BEFORE RUNNING THE PROGRAM. The executable versions do not require any particular external libraries, and must run directly. Go to the directory executables (contains the executable) and type 'melting.bat [options]' under DOS/Windows (or 'melting4.bat [options]' if you want to use MELTING 5 with the options of MELTING 4. Be aware, using MELTING 5 with the options of MELTING 4 doesn't allow the user to change some of the thermodynamic models and corrections. In addition to that, the user can't enter a formamide or DMSO %). Type 'melting [options]' under Unixes (or 'melting4 [options]' if you want to use MELTING 5 with the options of MELTING 4. Be aware, using MELTING 5 with the options of MELTING 4 doesn't allow the user to change some of the thermodynamic models and corrections. In addition to that, the user can't enter a formamide or DMSO %). You can also put the executable in a directory present in your PATH variable in order to use the programme wherever you are. The environment variable NN_PATH can be set to the directory containing your personal nearest-neighbor parameters. For instance in the bash: export NN_PATH=$HOME/LIB/MELTING/Data (UNIX) set NN_PATH=%USERPROFILE%/MELTING/Data (WINDOWS) In a graphical environment you can also launch melting by clicking on an icon linked to the program (the command-line options can then be entered through the properties of the icon, generally in the 'execute' or 'run' entry). Type 'melting -h' to get a summary of options. The directory testResults contains files with measured Tm from the literature. They are useful only for testing the different sets of NN, the corrections of salt concentration etc. Report any questions, comments, suggestions or critics to Nicolas Le Novère, Marine Dumousseau and William John Gowers EMBL-EBI Wellcome-Trust Genome Campus Hinxton Cambridge CB10 1SD United-Kingdom e-mail: n.lenovere@gmail.com MELTING5.2.0/doc/0000755000175000017500000000000012371207646012625 5ustar marinemarineMELTING5.2.0/doc/bibsource.txt0000644000175000017500000002445612371207646015356 0ustar marinemarine@ARTICLE{\2_\5_\3, AUTHOR = {\1}, TITLE = {\4}, YEAR = {\3}, JOURNAL = {\6}, VOLUME = {\7}, PAGES = {\8} } @ARTICLE{\2_\5_\3,\n\tAUTHOR = {\1},\n\tTITLE = {\4},\n\tYEAR = {\3},\n\tJOURNAL = {\6},\n\tVOLUME = {\7},\n\tPAGES = {\8}\n} ^ *(([A-Za-z]+)[^(]+)\(([0-9]+)\) ?[.,]? *(([A-Za-z]+)?[^\\]+)\\textit\{([^}]+)\}[^0-9]*([0-9]+)[^0-9]*(.*)$ Allawi H.T., SantaLucia J. (1997). Thermodynamics and NMR of internal G-T mismatches in DNA. \textit{Biochemistry} 36: 10581-10594 Allawi H.T., SantaLucia J. (1998). Nearest Neighbor thermodynamics parameters for internal G.A mismatches in DNA. \textit{Biochemistry} 37: 2170-2179 Allawi H.T., SantaLucia J. (1998). Thermodynamics of internal C.T mismatches in DNA. \textit{Biochemistry} 26: 2694-2701. Allawi H.T., SantaLucia J. (1998). Nearest Neighbor thermodynamics of internal A.C mismatches in DNA: sequence dependence and pH effects.\textit{Biochemistry} 37: 9435-9444. Amanda S. O'toole, Stacy Miller and Martin J Serra (2005), Stability of 3' double nucleotide overhangs that model the 3'ends of siRNA. \textit{RNA} 11: 512-516 Amanda S. O'toole, Stacy Miller, Nathan Haines, M. Coleen Zink and Martin J Serra (2006). Comprehensive thermodynamic analysis of 3' double-nucleotide overhangs neighboring Watson-Crick terminal base pairs.\textit{Nucleic Acids research} 34: 3338-3344 Amber R. Davis, and Brent M. Znosko (2007), Thermodynamic Characterization of Single Mismatches Found in Naturally Occurring RNA.\textit{Biochemistry} 46: 13425-13436 Amber R. Davis, and Brent M. Znosko (2008), Thermodynamic Characterization of Naturally Occurring RNA Single Mismatches with G-U Nearest Neighbors.\textit{Biochemistry} 47: 10178-10187 Blake, R. D., and Delcourt, S. G. (1998) , Thermal stability of DNA.\textit{Nucleic Acids Res} 26: 3323-3332 and corrigendum. Bommarito S., Peyret N., SantaLucia J. (2000). Thermodynamic parameters for DNAsequences with dangling ends. \textit{Nucleic Acids Res} 28: 1929-1934 Breslauer K.J., Frank R., Bl\"ocker H., Marky L.A. (1986). Predicting DNA duplex stability from the base sequence. \textit{Proc Natl Acad Sci USA} 83: 3746-3750 Broda Magdalena, Elbieta Kierzek, Zofia Gdaniec, Tadeusz Kulinski and Ryszard Kierzek (2005), Thermodynamic stability of RNA structures formed by CNG trinucleotide repeats. Implication for prediction of RNA structure.\textit{Biochemistry} 44: 10873-10882. Casey J., and Davidson N. (1977) \textit{Nucleic acids research} 4: 1539-1532. Cullen Br, Bick Md (1976), Thermal denaturation of DNA from bromodeoxyuridine substitued cells.\textit{Nucleic acids research} 3: 49-62. David H. Mathews, Jeffrey Sabina, Michael Zucker and Douglas H Turner (1999)Expanded sequence dependence of thermodynamic parameters improves predictionof RNA secondary structure.\textit{J. Mol. Biol} 288 : 911-940 Elzbieta Kierzek, David H. Mathews, Anna Ciesielska, Douglas H. Turner and Ryszard Kierzek (2006) Nearest neighbor parameters for Watson Crick complementary heteroduplexesformed between 2-O-methyl RNA and RNA oligonucleotides. \textit{Nucleic acids research} 34: 3609-3614 Escara JF, Hutton Jr (1980), Thermal stability and renaturation of DNA in dimethyl sulfoxidesolutions: acceleration of the renaturation rate.\textit{Biopolymers} 19: 1315-1327. Frank-Kamenetskii, M. D. (1971), Simplification of the empirical relationship between melting temperature of DNA, its GC content and concentration of sodium ions in solution\textit{Biopolymers} 10: 2623-2624. Freier S.M., Kierzek R., Jaeger, J.A., Sugimoto N., Caruthers M.H., Neilson T., Turner D.H.(1986). \textit{Biochemistry} 83:9373-9377 Fumiaki Tanaka, Atsushi Kameda, Masahito Yamamoto and Azuma Ohuchi (2004)., Thermodynamic Parameters based on a nearest neighbor model for DNA sequences with a single bulge loop.\textit{Biochemistry} 43 : 7143-7150 Hiroyuki Asanuma, Daijiro Matsunaga and Makoto Komiyama (2005), Clear-cut photo-regulation of the formation and dissociation of the DNA duplex by modified oligonucleotide involving multiple azobenzenes.\textit{Nucleic acids Symposium Series} 49 : 35-36 Hutton Jr (1977) \textit{Nucleic acids research} 4: 3537-3555. Jaya Badhwar, Saradasri Karri, Cody K. Cass, Erica L. Wunderlich and Brent M. Znosco (2007). Thermodynamic characterization of RNA duplexes containing naturally occuring 1x2 nucleotide internal loops.\textit{Biochemistry} 46: 14715-14724. Joshua M. Blose, Michelle L. Manni, Kelly A. Klapec, Yukiko Stranger-Jones, Allison C.Zyra, Vasiliy Sim, Chad A. Griffith, Jason D. Long, and Martin J. Serra (2007) Non-Nearest-Neighbor Dependence of Stability for RNA Bulge Loops Based on the Complete Set of Group I Single Nucleotide Bulge Loops.\textit{Biochemistry} 46 : 15123-15135 Junji Kawakami1,2, Hiroyuki Kamiya3, Kyohko Yasuda2, Hiroyoshi Fujiki1, Hiroshi Kasai3 andNaoki Sugimoto (2001), Thermodynamic stability of base pairs between 2-hydroxyadenine and incoming nucleotides as a determinant of nucleotide incorporation specificity during replication.\textit{Nucleic acids research} 29 : 3289-3296 ***************Marmur, J., and Doty, P. (1962), Determination of the base composition of deoxyribonucleic acid from its thermal denaturation temperature. \textit{J. Mol. Biol.} 5: 109-118. McConaughy, B.L., Laird, C.D. and McCarthy, B.I. (1969) \textit{ Biochemistry} 8: 3289-3295. Mitsuhashi M. (1996), Technical report: Part 1. Basic requirements for designing optimal oligonucleotide probe sequences.\textit{J. Clin. Lab. Anal} 10: 277-284. Musielski H., Mann W, Laue R, Michel S (1981) Influence of dimethylsulfoxide on transcription by bacteriophage T3-induced RNA polymerase.\textit{Z allg Microbiol}21: 447-456. ***************Nicolas Von Ahsen, Carl T Wittwer and Ekkehard Schutz (2001) Oligonucleotide melting temperatures under PCR conditions : deoxynucleotide Triphosphate and Dimethyl sulfoxide concentrations with comparison to alternative empirical formulas \textit{Clinical Chemistry}47: 1956-1961. Owczarzy R., Moreira B.G., You Y., Behlke M.B., Walder J.A.(2008) Predicting stability of DNA duplexes in solutions containing Magnesium and Monovalent Cations. \textit{Biochemistry} 47: 5336-5353. Patricia M. McTigue, Raymond J. Peterson, and Jason D. Kahn (2004) Sequence-Dependent Thermodynamic Parameters for Locked Nucleic Acid (LNA)DNA DuplexFormation.\textit{Biochemistry} 43 : 5388-5405 Peyret N. (2000), Prediction of nucleic acid hybridization : parameters and algorithms.\textit{Ph.D Thesis} Section .5.4.2, 128, Wayne State University, Detroit, MI. Peyret N., Seneviratne P.A., Allawi H.T., SantaLucia J. (1999). Nearest Neighbor thermodynamics and NMR of DNA sequences with internal A.A, C.C, G.G and T.T mismatches. dependence and pH effects.\textit{Biochemistry} 38: 3468-3477 R. D. Blake and Scott G. Delcourt (1996), Thermodynamic effects of formamide on DNA stability.\textit{Nucleic Acids Research} 24, No. 11 : 2095-2103 Record, M.T., Jr (1967) \textit{Biopolymers} 5: 975-992. Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph A.Walder (2004), Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures. \textit{Biochemistry} 43: 3537-3554. SantaLucia J. Jr, Allawi H.T., Seneviratne P.A. (1996). Improved nearest-neighbor parameters for predicting DNA duplex stability. \textit{Biochemistry} 35: 3555-3562 Schildkraut, C., and Lifson, S. (1965), Dependence of the melting temperature of DNA on salt concentration.\textit{Biopolymers} 3: 195-208. Stacy Miller, Laura E. Jones, Karen Giovannitti, Dan Piper and Martin J. Serra (2008)Thermodynamic analysis of 5 and 3 single- and 3 double-nucleotide overhangs neighboring wobble terminal base pairs.\textit{Nucleic Acids research} 36: 5652-5659 ****************Sugimoto N., Katoh M., Nakano S., Ohmichi T., Sasaki M. (1994). RNA/DNA hybrid duplexes with identical nearest-neighbor base-pairs hve identical stability. \textit{FEBS Letters} 354: 74-78 Sugimoto N., Nakano S., Katoh M., Matsumura A., Nakamuta H., Ohmichi T., Yoneyama M., Sasaki M. (1995). Thermodynamic parameters to predict stability of RNA/DNA hybrid duplexes. \textit{Biochemistry} 34: 11211-11216 Sugimoto N., Nakano S., Yoneyama M., Honda K. (1996). Improved thermodynamic parameters and helix initiation factor to predict stability of DNA duplexes. \textit{Nuc Acids Res} 24: 4501-4505 Tatsuo Ohmichi, Shu-ichi Nakano, Daisuke Miyoshi and Naoki Sugimoto (2002), Long RNA danglingend has large energetic contribution to duplex stability.\textit{J. Am. Chem. Soc.}124: 10367-10372 Watkins N.E., Santalucia J. Jr. (2005). Nearest-neighbor thermodynamics of deoxyinosine pairs in DNA duplexes. \textit{Nuc Acids Res} 33: 6258-6267 Wright D.J., Rice J.L., Yanker D.M., Znosko B.M. (2007). Nearest neighbor parameters for inosine-uridine pairs in RNA duplexes. \textit{Biochemistry} 46: 4625-4634 Xia T., SantaLucia J., Burkard M.E., Kierzek R., Schroeder S.J., Jiao X., Cox C., Turner D.H. (1998). Thermodynamics parameters for an expanded nearest-neighbor model for formation of RNA duplexes with Watson-Crick base pairs. \textit{Biochemistry} 37: 14719-14735 Zhi-Jie Tan and Shi-Jie Chen, (2006), Nucleic acid helix stability: effects of Salt concentration, cation valence and size, and chain length.\textit{Biophysical Journal}90: 1175-1190. Zhi-Jie Tan and Shi-Jie Chen (2007), RNA helix stability in Mixed Na+/Mg2+ solutions" \textit{Biophysical Journal} 92: 3615-3632. Zhi John Lu, Douglas H. Turner and David H. Mathews (2006). A set of nearest neighbor parameters for predicting the enthalpy change of RNA secondary structure formation. \textit{Nucleic Acids Research} 34: 4912-4924. ****************SantaLucia J. (1998) A unified view of polymer, dumbbell, and oligonucleotide DNA nearest-neighbor thermodynamics. \textit{Proc Natl Acad Sci USA} 95: 1460-1465 SantaLucia J., Hicks Donald (2004) The Thermodynamics of DNA structural motifs. \textit{Annu. Rev. Biophys. Struct} 33: 415-440 ********************Wetmur J.G. (1991) DNA probes: applications of the principles of nucleic acid hybridization. \textit{Crit Rev Biochem Mol Biol} 26: 227-259 Jonathan L. Chen,† Abigael L. Dishler, Scott D. Kennedy, Ilyas Yildirim, Biao Liu, Douglas H. Turner and Martin J. Serra (2012), Testing the Nearest Neighbor Model for Canonical RNA Base Pairs: Revision of GU Parameters. \textit{Biochemistry} 51: 3508–3522. 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The API is documented in the Javadoc.If you want to see the details about the different models and corrections and the program usages, you can read the \textsc{melting} documentation. \section{Package layout} \begin{itemize} \item \textit{examples} \\ This package contains all the main classes to test the program. \begin{itemize} \item \textit{test} \\ It contains all the experimental Data and sequences to test the program. \end{itemize} \item \textit{melting} \\ This package contains the general classes used by most classes of the program. It also contains the main class which runs \textsc{melting}. This package also contains the CompatibleMain class which allow the user to use MELTING 5 with the MELTING 4 option syntax (except for the option '-q') \begin{itemize} \item \textit{approximativeMethods} \\ It contains all the classes which implement an approximative formula to compute the melting temperature. \item \textit{configuration} \\ It contains all the classes which register the option, models and corrections names. It contains the classes which manage the default options and which map the models and correction names with the matching classes. \item \textit{correctionMethods} \\ It regroups some of the base implementations for ion or denaturing agent corrections. \item \textit{exceptions} \\ It contains all the exceptions used in the program. \item \textit{handlers} \\ It contains all the Handler classes necessary to parse the XML files. \item \textit{ionCorrection} \\ \begin{itemize} \item \textit{magnesiumCorrections} \\ It contains all the classes which implement a magnesium correction. \item \textit{mixedNaMgCorrections} \\ It contains all the classes which implement a mixed sodium, magnesium correction. \item \textit{sodiumCorrections} \\ It contains all the classes which implement a sodium correction. \item \textit{sodiumEquivalence} \\ It contains all the classes which implement a formula to compute a sodium-equivalent concentration. \end{itemize} \item \textit{methodInterfaces} \\ It contains all the interfaces. \item \textit{nearestNeighborModel} \\ It contains the class which uses a Nearest-Neighbor approach to compute the enthalpy, entropy and melting temperature. \item \textit{otherCorrections} \\ \begin{itemize} \item \textit{dmsoCorrections} \\ It contains all the classes which implement a DMSO correction. \item \textit{formamideCorrections} \\ It contains all the classes which implement a formamide correction. \end{itemize} \item \textit{patternModels} \\ It contains the base implementation of each thermodynamic model. \begin{itemize} \item \textit{cngPatterns} \\ It contains the class which implements a thermodynamic model for CNG repetitions computation. \item \textit{cricksPair} \\ It contains the classes which implement a thermodynamic model for Crick's pairs computation. \item \textit{InternalLoops} \\ It contains the classes which implement a thermodynamic model for internal loop computation. \item \textit{longBulge} \\ It contains the classes which implement a thermodynamic model for long bulge loop computation. \item \textit{longDanglingEnds} \\ It contains the classes which implement a thermodynamic model for long dangling end computation. \item \textit{secondDanglingEnds} \\ It contains the classes which implement a thermodynamic model for two adjacent dangling end computation. \item \textit{singleBulge} \\ It contains the classes which implement a thermodynamic model for single bulge loop computation. \item \textit{singleDanglingEnds} \\ It contains the classes which implement a thermodynamic model for single dangling end computation. \item \textit{singleMismatch} \\ It contains the classes which implement a thermodynamic model for single mismatch computation. \item \textit{specificAcids} \\ It contains the classes which implement a thermodynamic model for specific or modified nucleic acids computation. \item \textit{tandemMismatches} \\ It contains the classes which implement a thermodynamic model for tandem mismatches computation. \item \textit{wobble} \\ It contains the classes which implement a thermodynamic model for inosine and GU base pair computation. \end{itemize} \item \textit{sequences} \\ It contains the classes which allow to represent nucleic acids and sequences and analyze them. \end{itemize} \end{itemize} \section{How to add new approximative formulas} \textbf{1)} Creates a new class which implements the MeltingComputationMethod interface or which extends the ApproximativeMode class in the melting.approximativeMethods package. \\ \\ The ApproximativeMode class already implements the public functions \textit{RegisterMethods getRegister()} and \textit{void setUpVariables(HashMap options)} of the MeltingComputationMethod interface. This last method is useful to compute an equivalent sodium concentration if other cations than sodium are entered by the user. \\ \\ If you extend the ApproximativeMode class, you just need to implement the public functions \textit{ThermoResult computesThermodynamics()} and \textit{boolean isApplicable()} of the MeltingComputationMethod interface. These methods are respectively important to compute the melting temperature with the approximative formula and to define the conditions of application of this formula. (read the Javadoc for further information). You also can override the different ApproximativeMode methods.\\ \\ If you don't extend the ApproximativeMode class, you have to implement all the MeltingComputationMethod methods. (\textit{RegisterMethods getRegister()}, \textit{void setUpVariables(HashMap options)}, \textit{ThermoResult computesThermodynamics()} and \textit{boolean isApplicable()}).\\ \\ Don't forget to add a private static String as instance variable of the class. This String must represent the approximative formula and must be printed when the verbose mode is required by the user (see the following example). \begin{verbatim} // Create a private static String which represents the // approximative formula private static String temperatureFormula = "formula"; [...] public ThermoResult computesThermodynamics(){ // To print the article reference of the approximative // formula if the verbose mode is required. OptionManagement.meltingLogger.log(Level.FINE, "from Ahsen et al. (2001)"); // To print the approximative formula (the private // static String) OptionManagement.meltingLogger.log(Level.FINE, temperatureFormula); [...] } \end{verbatim} \textbf{2)} Register the approximative formula name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add in the function \textit{private void initialiseApproximativeMethods()} of RegisterMethods this following line : \begin{verbatim} private void initialiseApproximativeMethods(){ [...] // To map the formula name to the class which // implements it. approximativeMethod.put("formula-Name", ClassName.class); } \end{verbatim} \section{How to add new thermodynamic model} \textbf{1)} Creates a new class which implements the PatternComputationMethod interface or which extends the PatternComputation class in the melting.patternModels package. \\ \\ If the structure computed by the new class is already registered by the program, you can create your class in the appropriate package (cngPatterns, cricksPair, InternalLoops, longBulge, longDanglingEnds, secondDanglingEnds, singleBulge, singleDanglingEnds, singleMismatch, specificAcids, tandemMismatches or wobble).\\ \\ The PatternComputation class contains all the base implementations of each PatternComputationMethod method except for this function : \textit{boolean isApplicable(Environment environment, int pos1, int pos2)}.\\ \\ You have to implement this method to compute the enthalpy and entropy of a motif in the duplex. You also have to override the function \textit{boolean isApplicable(Environment environment, int pos1,int pos2)} to define the conditions of application of the new thermodynamic model. \\ \\ \textbf{2)} Always register the new model in the RegisterMethod class in the melting.configuration package. Depending on which structure in the duplex your new model computes, you will have to add one of these following lines : \begin{itemize} \item \textit{New model for Crick's pairs computation} \begin{verbatim} private void initialiseCricksMethods(){ [...] // To map the model name to the class which // implements it. cricksMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for single mismatch computation} \begin{verbatim} private void initialiseSingleMismatchMethods(){ [...] // To map the model name to the class which implements it. singleMismatchMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for tandem mismatches computation} \begin{verbatim} private void initialiseTandemMismatchMethods(){ [...] // To map the model name to the class which // implements it. tandemMismatchMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for GU base pairs computation} \begin{verbatim} private void initialiseWobbleMismatchMethods(){ [...] // To map the model name to the class which // implements it. wobbleMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for internal loop computation} \begin{verbatim} private void initialiseInternalLoopMethods(){ [...] // To map the model name to the class which // implements it. internalLoopMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for single bulge loop computation} \begin{verbatim} private void initialiseSingleBulgeLoopMethods(){ [...] // To map the model name to the class which // implements it. singleBulgeLoopMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for long bulge loop computation} \begin{verbatim} private void initialiseLongBulgeLoopMethods(){ [...] // To map the model name to the class which // implements it. longBulgeLoopMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for single dangling end computation} \begin{verbatim} private void initialiseSingleDanglingEndMethods(){ [...] // To map the model name to the class which // implements it. singleDanglingEndMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for double dangling end computation} \begin{verbatim} private void initialiseDoubleDanglingEndMethods(){ [...] // To map the model name to the class which // implements it. doubleDanglingEndMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for long dangling end computation} \begin{verbatim} private void initialiseLongDanglingEndMethods(){ [...] // To map the model name to the class which // implements it. longDanglingEndMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for CNG repeats computation} \begin{verbatim} private void initialiseCNGRepeatsMethods(){ [...] // To map the model name to the class which // implements it. CNGRepeatsMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for inosine computation} \begin{verbatim} private void initialiseInosineMethods(){ [...] // To map the model name to the class // which implements it. inosineMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for azobenzene computation} \begin{verbatim} private void initialiseAzobenzeneMethods(){ [...] // To map the model name to the class // which implements it. azobenzeneMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for locked nucleic acid computation} \begin{verbatim} private void initialiseLockedAcidMethods(){ [...] // To map the model name to the class which // implements it. lockedAcidMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for hydroxyadenosine computation} \begin{verbatim} private void initialiseHydroxyadenosineMethods(){ [...] // To map the model name to the class which // implements it. hydroxyadenosineMethod.put("model-Name", ClassName.class); } \end{verbatim} \end{itemize} \textbf{3)} Create a \textit{public static String defaultFileName} as instance variable of the class. It represents the name of the XML file containing the thermodynamic parameters for this model. You must print it if the user requires the verbose mode. You can create another \textit{public static String} which contains the thermodynamic formula of the model and print it during the verbose mode.\\ \\ For each message you want to print during the verbose mode, you must write this line : \textit{OptionManagement.meltingLogger.log(Level.FINE, "message to print");} \\ \\ \textbf{4)} You always must override or implement this function : \textit{void initialiseFileName(String methodName)}. It is necessary to write that the new class can use the thermodynamic parameters of its default File or use the thermodynamic parameters of another file required by the user. \begin{verbatim} @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; // The public static String // of this class. } } \end{verbatim} Some base implementations have been written for some non specific thermodynamic models, maybe your new class can extend one of the following base implementations. (but you always have to do the steps 1 to 4) \subsubsection{Thermodynamic model for Crick's pairs computation} If it is possible, you directly can create a new class which extends the CricksNNMethod class. (melting.patternModels.cricksPair) \\ \\ The CrickNNMethod class already implements the following public functions of the PatternComputationMethod interface.: \textit{ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result)}, \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)}, and \textit{ThermoResult computesHybridizationInitiation(Environment environment)}. \\ \\ A CricksNNMethod can compute the enthalpy and entropy of a perfectly matching structure by adding the thermodynamic parameters of each Crick's base pair. The implemented function \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)} can determine if a thermodynamic parameter for one of the Crick's pair is missing. Finally, the implemented function \textit{ThermoResult computesHybridizationInitiation(Environment environment)} is the base implementation of the hybridization initiation computation and the symetry correction for self complementary sequences.\\ \\ If the hybridization initiation can be computed with the function \textit{public ThermoResult computesHybridizationInitiation(Environment environment)} of one of the following classes : DecomposedInitiation or GlobalInitiation, you directly can create a new class which extends DecomposedInitiation or GlobalInitiation. \subsubsection{Thermodynamic model for single bulge loop computation} If it is possible, you directly can create a new class which extends the GlobalSingleBuleLoop class (melting.patternModels.singleBulge).\\ \\ The GlobalSingleBuleLoop class already implements the following public functions of the PatternComputationMethod interface.: \textit{ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result)}, and \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)}. \\ \\ A GlobalSingleBuleLoop can compute the enthalpy and entropy of a single bulge loop by adding the thermodynamic parameters for the trinucleotide containing the single bulge loop. The implemented function \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)} can determine if a thermodynamic parameter for the trinucleotide containing the single bulge loop is missing. \\ \\ Finally, the implemented function \textit{int[] correctPositions(int pos1, int pos2, int duplexLength)} is necessary to take into account the adjacent base pairs of the single bulge loop. \subsubsection{Thermodynamic model for inosine computation} If it is possible, you directly can create a new class which extends the InosineNNMethod class (melting.patternModels.wobble). \\ \\ The InosineNNMethod class already implements the following public functions of the PatternComputationMethod interface.: \textit{ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result)}, and \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)}. \\ \\ An InosineNNMethod can compute the enthalpy and entropy of a Crick's pair containing an inosine base by adding the thermodynamic parameters for each Crick's pair containing an inosine base. The implemented function \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)} can determine if a thermodynamic parameter for one of the Crick's pair containing an inosine base is missing. \\ \\ Finally, the implemented function \textit{int[] correctPositions(int pos1, int pos2, int duplexLength)} is necessary to take into account the adjacent base pairs of the base pair containing the inosine. \section{How to create a new duplex structure} \textbf{1)} Create a new package with the name of the structure. \\ \\ \textbf{2)} Create a new instance variable \textit{private static HashMap> newStructureMethod} of the class RegisterMethods in the melting.configuration package. \begin{verbatim} /** * HasMap newStructureMethod : contains all the methods * for the new structure computation. */ private static HashMap> newStructureMethod = new HashMap>(); \end{verbatim} \textbf{3)} Create a new method in the RegisterMethod class to initialise the \textit{> newStructureMethod} you created. It must contains all the relationships between the new model names and the matching implemented class: \begin{verbatim} private void initialisenewStructureMethods(){ newStructureMethod.put("model1-Name", classModel1-Name.class); newStructureMethod.put("model2-Name", classModel2-Name.class); newStructureMethod.put("model3-Name", classModel3-Name.class); [...] } \end{verbatim} \textbf{4)} Call this method in the constructor of RegisterMethod : \begin{verbatim} public RegisterMethods(){ [...] initialisenewStructureMethods(); } \end{verbatim} \textbf{5)} Create a new \textit{public static final String} as instance variable of the OptionManagement class in the melting.configuration package. This String represents the new option name you choose to change the default model used to compute the new structure. \begin{verbatim} /** * Option name to choose another method to compute the * new structure. */ public static final String newStructureOption-Name = "option-name"; \end{verbatim} \textbf{6)} Fix the default model name to use for each type of hybridization. You have to add the following lines into the following methods of OptionManagement : \begin{verbatim} /** * initialises the DNADefaultOptions HashMap of the * OptionManagement object. */ private void initialisesDNADefaultOptions() { [...] this.DNADefaultOptions.put(newStructureOption-Name, "DNA-defaultModel-Name"); } /** * initialises the RNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseRNADefaultOptions() { [...] this.RNADefaultOptions.put(newStructureOption-Name, "RNA-defaultModel-Name"); } /** * initialises the hybridDefaultOptions HashMap of the * OptionManagement object. */ private void initialiseHybridDefaultOptions() { [...] this.hybridDefaultOptions.put(newStructureOption-Name, "DNA/RNA-defaultModel-Name"); } /** * initialises the mRNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseMRNADefaultOptions() { [...] this.mRNADefaultOptions.put(newStructureOption-Name, "mRNA-defaultModel-Name"); } \end{verbatim} \textbf{7)} Register the new option in the HashMap \textit{registerPatternModels} of OptionManagement. You just have to add this following line into the method \textit{private void initialiseRegisterPatternModels()} of OptionManagement : \begin{verbatim} /** * Initialises the registerPatternModels HashMap of the OptionManagement object. */ private void initialiseRegisterPatternModels(){ [...] registerPatternModels.add(newStructureOption-Name); } \end{verbatim} \textbf{8)} Add in the method \textit{private void initialisePatternModels()} of RegsiterMethods the following line to register the new structure. \begin{verbatim} private void initialisePatternModels(){ [...] // It creates a relationship between the option name // for the new structure and the HashMap containing // the models and the class which can compute the new // structure. PatternModel.put(OptionManagement.newStructureMethod, newStructureMethod); \end{verbatim} \textbf{9)} Add a new method in the NucleotiSequences class in the melting.sequences package to be abble to recognize if a structure between two positions in the duplex matches the new structure you created. \begin{verbatim} // new method to recognize the new structure in the duplex public boolean isNewStructure(int pos1, int pos2){ [if the subsequences between the positions pos1 and pos2 in the duplex match the new structure, you must return true.] } \end{verbatim} \textbf{10)} Create a new \textit{private PatternComputationMethod} instance variable in the NearestNeighborMode class in the melting.nearestNeighborMode package. This new instance represents an object PatternComputationMethod which is a new instance of one of your implemented class which can compute the new structure. \begin{verbatim} /** * PatternComputationMethod newStructureMethod : represents * the model for new structure computation. */ private PatternComputationMethod newStructureMethod; \end{verbatim} \textbf{11)} Create a new method in the NearestNeighborMode class to initialise the PatternComputationMethod newStructureMethod : \begin{verbatim} private void initialiseNewStructureMethod(){ // Get the option name (public static final instance // variable of OptionManagement) which allows to change // the model to compute the new structure. String optionName = OptionManagement.newStructureOption-Name; // Get the model name (model name) which allows to change // the model to compute the new structure and initialise the // PatternComputationMethod newStructureMethod. String methodName = this.environment.getOptions().get(optionName); this.newStructureMethod = initialiseMethod(optionName, methodName); } \end{verbatim} \textbf{12)} If the new structure you added contains perfectly matching base pairs, maybe you have to change the method \textit{private int [] getPositionsPattern(int pos1)} of the NearestNeighborMode class.\\ \\ This method defines the positions of a structure in the duplex (a perfectly matching structure or a structure composed of non perfectly matching base pairs or composed of modified nucleic acid(s)). \\ \\ If you need the adjacent base pairs to the non perfectly matching base pair or the modified nucleic acid, you can add a method which corrects the positions of the structure in the duplex, in the class computing the new structure. (see the following example and the Javadoc) \begin{verbatim} private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } \end{verbatim} \textbf{13)} Change the method \textit{private PatternComputationMethod getAppropriatePatternModel(int [] positions)} of NearestNeighborMode to add your new structure initialisation. \begin{verbatim} // Method to get the adapted PatternComputationMethod to // compute the structure defined at the positions int [] // positions. private PatternComputationMethod getAppropriatePatternModel (int [] positions){ // if the new structure is always a terminal structure, you // can change the method here. if (positions[0] == 0 || positions[1] == environment.getSequences().getDuplexLength() - 1){ [...] // call the NucleotidSequences method to recognize the identity // of the new structure else if (environment.getSequences().isNewStructure(positions[0], positions[1])){ if (this.newStructureMethod == null){ initialiseNewStructureMethod(); // initialise the //PatternComputationMethod // newStructureMethod } return this.newStructureMethod; } } // if the structure is not always a terminal structure, you can // change the method here. [...] // call the NucleotidSequences method to recognize the identity // of the new structure else if (environment.getSequences().isNewStructure(positions[0], positions[1])){ if (this.newStructureMethod == null){ initialiseNewStructureMethod(); // initialise the //PatternComputationMethod // newStructureMethod } return this.newStructureMethod; } [...] } \end{verbatim} \textbf{14)} Create the new class(es) representing your model(s) for the new structure as it is explained in the section \textit{How to add new thermodynamic model}. \section{How to add new nucleic acids} \textbf{1)} Add the name to the new nucleic acid in the SpecificAcidNames enum in the melting.sequences package : \begin{verbatim} public enum SpecificAcidNames { inosine, lockedNucleicAcid, hydroxyadenine, azobenzene, newNucleicAcidName } \end{verbatim} \textbf{2)} Register the new nucleic acid syntax in the ArrayList \textit{existingNucleicAcids} of BasePair in the melting.sequences package. You just have to add the following line into the method \textit{public static void initialiseNucleicAcidList()} of BasePair : \begin{verbatim} /** * initialises the ArrayList existingNucleicAcids of the * BasePair class. */ public static void initialiseNucleicAcidList(){ [...] // You have to choose a syntax (String representation) // of the new nucleic acid in the String sequence. // It is this syntax which will be recognized by the // program when it analyzes the sequences. existingNucleicAcids.add("newAcid-syntax"); } \end{verbatim} \textbf{3)} Create a relationship between the nucleic acid syntax in the ArrayList \textit{existingNucleicAcids} of BasePair and the nucleic acid name registered in the SpecificAcidNames enum. You have to add the following line into the method \textit{public static void initialiseModifiedAcidHashmap()} of NucleotidSequences in the melting.sequences package : \begin{verbatim} /** * initialises the HasMap modifiedAcidNames of the * NucleotiSequences class. */ public static void initialiseModifiedAcidHashmap(){ [...] modifiedAcidNames.put("newAcid-syntax", SpecificAcidNames.newNucleicAcidName); } \end{verbatim} \textbf{4)} Create a new class to manage the computation of the new nucleic acid as it is explained in the section \textit{How to add new thermodynamic model}. (a new nucleic acid is considered as a new structure in the computation of the enthalpy and entropy of the Crick's pair containing the new nucleic acid.) \section{How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide} \subsection{New ion correction} \textbf{1)} Create a new class which implements the CorrectionMethod interface or, if it is adapted, which extends the EntropyCorrection class in the melting.correctionMethods package. \\ \\ The class must be created in the adapted package : melting.ionCorrection.magnesiumCorrection if it is a new magnesium correction, melting.ionCorrection.mixedNaMgCorrection if it is a new mixed monovalent correction, magnesium correction or melting.ionCorrection.sodiumCorrection if it is a new sodium correction.\\ \\ If you just implement the CorrectionMethod interface, you have to implement the public methods \textit{boolean isApplicable(Environment environment)} and \textit{ThermoResult correctMeltingResults(Environment environment)} The first method is important to define the conditions of application of the ion correction and the second is important to correct the computed melting temperature.\\ \\ The EntropyCorrection is a base implementation for ion corrections which directly correct the computed entropy and then compute te melting temperature. If you extend EntropyCorrection, you have to override the public method \textit{boolean isApplicable(Environment environment)} to define the conditions of application of the ion correction.\\ \\ The public method \textit{ThermoResult correctMeltingResults(Environment environment)} is already implemented by EntropyCorrection but you have to override the method \textit{protected double correctEntropy(Environment environment)} to correct the computed entropy.\\ \\ \textbf{2)} Register the ion correction name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into the function \textit{private void initialiseIonCorrectionMethod()} of RegisterMethods this following line : \begin{verbatim} private void initialiseIonCorrectionMethod(){ [...] ionCorrection.put("sodiumCorrection-Name", Class-Name.class); } \end{verbatim} \textbf{3)} Don't forget to add a \textit{private static String} instance variable in your class. This String represents the correction formula you applied to the computed melting temperature or the computed entropy and must be printed if the verbose mode is required by the user. \begin{verbatim} // Create a private static String which represents the // correction formula private static String correctionFormula = "formula"; [...] // To print the article reference of the correction // formula if the verbose mode is required. OptionManagement.meltingLogger.log(Level.FINE, "article reference of the correction"); // To print the correction formula (the private static String) OptionManagement.meltingLogger.log(Level.FINE, correctionFormula); [...] } \end{verbatim} \textbf{4)} In case of sodium corrections, you can use the method \textit{public static computesNaEquivalent(environment)} of the Helper class in melting package to convert the sodium concentration entered by the user into a sodium equivalent concentration which takes into account the other cations entered by the user. \begin{verbatim} double NaEq = Helper.computesNaEquivalent(environment); \end{verbatim} \subsection{New sodium equivalence formula} \textbf{1)} Create a new class (in the melting.ionCorrection.sodiumEquivalence package) which implements the SodiumEquivalenceMethod interface or, if it is adapted, which extends the SodiumEquivalent class in the melting.ionCorrection.sodiumEquivalence package. \\ \\ If you just implement the SodiumEquivalenceMethod interface, you have to implement the public methods \textit{double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP)} and \textit{boolean isApplicable(HashMap options)}. \\ \\ The first is important to compute a sodium equivalence depending on the ions entered by the user. The second method is important to define the conditions of application of the sodium equivalent formula.\\ \\ The SodiumEquivalent is a base implementation for sodium equivalence computation If you extend SodiumEquivalent, you have to override the public method \textit{boolean isApplicable(HashMap options)} to define the conditions of application of the sodium equivalence. The public method \textit{double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP)} has to be implemented to compute the sodium equivalence.\\ \\ \textbf{2)} Register the sodium equivalence name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into the function \textit{private void initialiseNaEqMethods()} of RegisterMethods this following line : \begin{verbatim} private void initialiseNaEqMethods(){ [...] NaEqMethod.put("sodiumEquivalence-Name", Class-Name.class); } \end{verbatim} \textbf{3)} Don't forget to add a \textit{private static String} instance variable in your class. This String represents the correction formula you used to compute the sodium equivalent concentration and must be printed if the verbose mode is required by the user. \begin{verbatim} // Create a private static String which represents the // sodium equivalence formula. private static String equivalenceFormula = "formula"; [...] // To print the article reference of the sodium equivalence // formula if the verbose mode is required. OptionManagement.meltingLogger.log(Level.FINE, "article reference of the formula"); // To print the correction formula (the private static String) OptionManagement.meltingLogger.log(Level.FINE, equivalenceFormula); [...] } \end{verbatim} \subsection{New DMSO and formamide corrections} \textbf{1)} Create a new class which implements the CorrectionMethod interface or, if it is adapted for a new DMSO correction, which extends the DNADMSOCorrections class in the melting.correctionMethods package. You must create your class int the adapted package : melting.otherCorrections.dmsoCorrections package if it is a DMSO correction or melting.otherCorrections.formamideCorrections package if it is a formamide correction.\\ \\ If you just implement the CorrectionMethod interface, you have to implement the public methods \textit{boolean isApplicable(Environment environment)} and \textit{ThermoResult correctMeltingResults(Environment environment)} The first method is important to define the conditions of application of the correction and the second is important to correct the computed melting temperature.\\ \\ The DNADMSOCorrections is a base implementation for DMSO corrections and is focused on DNA sequences. If you extend DNADMSOCorrections, you have to override the public method \textit{boolean isApplicable(Environment environment)} to define the conditions of application of the DMSO correction. The public method \textit{ThermoResult correctMeltingResults(Environment environment)} has to be implemented to compute the DMSO correction.\\ \\ \textbf{2)} Register the correction name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into one of these functions of RegisterMethods : \textit{private void initialiseDMSOCorrectionMethod()} or \textit{private void initialiseFormamideCorrectionMethod()}. this following line : \begin{verbatim} /** * initialises the DMSOCorrectionMethod HashMap of the * RegisterMethods object. */ private void initialiseDMSOCorrectionMethod(){ [...] DMSOCorrection.put("DMSOCorrection-Name", Class-Name.class); } /** * initialises the formamideCorrectionMethod HashMap of the * RegisterMethods object. */ private void initialiseFormamideCorrectionMethod(){ [...] formamideCorrection.put("formamideCorrection-Name", Class-Name.class); } \end{verbatim} \textbf{3)} Don't forget to add a \textit{private static String} instance variable in your class. This String represents the correction formula must be printed if the verbose mode is required by the user. \begin{verbatim} // Create a private static String which represents the // correction formula. private static String correctionFormula = "formula"; [...] // To print the article reference of the correction // formula if the verbose mode is required. OptionManagement.meltingLogger.log(Level.FINE, "article reference of the formula"); // To print the correction formula (the private static String) OptionManagement.meltingLogger.log(Level.FINE, correctionFormula); [...] } \end{verbatim} \section{How to add new ion and denaturing agent species} \textbf{1)} Create a new method in the Environment class from the melting package. This method must facilitate the usage of the new ion or denaturing agent species concentration in the program. \begin{verbatim} public double getNewSpecies() { if (concentrations.containsKey("newSpecies-Name")){ return concentrations.get("newSpecies-Name"); } return 0; } \end{verbatim} \textbf{2)} If the new species concentration is a "required ion concentration", that's to say the new species can be the only one species in the solution (no other ions are necessary), you have to change the method \textit{private boolean isRequiredConcentrations()} in the Environment class. \begin{verbatim} private boolean isRequiredConcentrations(){ double Na = 0; double Mg = 0; double K = 0; double Tris = 0; // The new species must be initialised double NewSpecies = 0; if (concentrations.containsKey("Na")){ Na = concentrations.get("Na"); } if (concentrations.containsKey("Mg")){ Mg = concentrations.get("Mg"); } if (concentrations.containsKey("K")){ K = concentrations.get("K"); } if (concentrations.containsKey("Tris")){ Tris = concentrations.get("Tris"); } // To get the concentration of the new species if (concentrations.containsKey("newSpecies")){ Tris = concentrations.get("newSpecies"); } // the new species concentration must be strictly positive if (Na > 0 || K > 0 || Mg > 0 || Tris > 0 || newSpecies > 0){ return true; } return false; } \end{verbatim} Now, the future steps depend on the identity of the new species you want to add. \subsection{New ion species} MELTING is currently using the algorithm from Owczarzy et al, 2008 (see the MELTING documentation for the complete reference.)to correct the computed melting temperature depending on the ion concentrations. This algorithm can take into account the effect of monovalent cations and one divalent cation : the magnesium.\\ \\ \textbf{1)} If the new ion species can be integrated into the algorithm of Owczarzy et al, 2008, you have to change the method \textit{public CorrectionMethod getIonCorrectionMethod (Environment environment)} of the RegisterMethods class in the melting.configuration package. Otherwise, you must report to the following section for \textit{new denaturing agents} even thought the new species is not a denaturing agent. \begin{verbatim} public CorrectionMethod getIonCorrectionMethod (Environment environment){ // A specific ion correction is required by the user. if (environment.getOptions().containsKey (OptionManagement.ionCorrection)){ [...] } // No specific ion correction is required, the // algorithm from Owczarzy et al, 2008 will now be // used. You have to include your new ion species // here. else{ // If it is a new monovalent cation, you must change // the monovalent concentration. double monovalent = environment.getNa() + environment.getK() + environment.getTris() / 2 + environment.getNewSpecies(); [...] // Here are the important variable you may have to // change to integrate your new ion species (if it // is a divalent cation or other ion and you know a // relationship between magnesium concentration and // this new ion species.) double Mg = environment.getMg() - environment.getDNTP(); double ratio = Math.sqrt(Mg) / monovalent; [...] } } \end{verbatim} \textbf{2)} If you know a relationship between your new ion species and Na, Mg, Tris or K, don't forget to add your new ion species in the different classes computing a sodium equivalence in the melting.ionCorrection.SodiumEquivalent package. You will have to change the following methods : In the different classes from the melting.ionCorrection.SodiumEquivalent package. \begin{verbatim} public double computeSodiumEquivalent(double Na, double Mg, double K,double Tris, double dNTP, double newSpecies) { // Change the base implementation in the SodiumEquivalent // class too. double NaEq = super.getSodiumEquivalent(Na, Mg, K, Tris, dNTP, double newSpecies, parameter); [...] return NaEq; } \end{verbatim} In the SodiumEquivalentMethod interface from the melting.methodInterfaces package. \begin{verbatim} public double computeSodiumEquivalent(double Na, double Mg, K, double Tris, double dNTP, double newSpecies); \end{verbatim} In the ApproximativeMode class from the melting.approximativeMethods \begin{verbatim} public void setUpVariables(HashMap options) { this.environment = new Environment(options); if (isNaEqPossible()){ if (environment.getMg() > 0 || environment.getK() > 0 || environment.getTris() > 0 || environment.getNewSpecies() > 0){ [...] } [...] } [...] } \end{verbatim} In the Helper class from the melting package \begin{verbatim} public static double computesNaEquivalent(Environment environment){ double NaEq = environment.getNa() + environment.getK() + environment.getTris() / 2 + environment.getNewSpecies(); [...] } \end{verbatim} \subsection{New denaturing agent species or other species} \textbf{1)} If the new species is an ion which can't be included in the algorithm from Owczarzy et al. 2008 or if it is a new denaturing agent, you have to create a new instance variable of RegisterMethods in the melting.cinfiguration package. The new \textit{private static HashMap>} register all the corrections for the new species. \begin{verbatim} /** * HasMap formamideCorrection : contains all the methods for * the new species correction. */ private static HashMap> newSpeciesCorrection = new HashMap>(); \end{verbatim} \textbf{2)} You have to create a new method in RegisterMethods to initialise the new HasMap : \begin{verbatim} /** * initialises the newSpeciesCorrectionMethod HashMap of * the RegisterMethods object. */ private void initialiseNewSpeciesCorrectionMethod(){ [...] newSpeciesCorrection.put("NewSpeciesCorrection-Name", ClassName.class); } \end{verbatim} \textbf{3)} You have to create a new option to give the possibility to change the correction for the new species. You must add a new \textit{public static final String} in the OptionManagement class to register the name of the new option. (melting.configuration package) \begin{verbatim} /** * Option name for to change the default correction for the * new species. */ public static final String newSpeciesOption = "Option-Name"; \end{verbatim} \textbf{4)} Choose a default new species correction for each type of hybridization in the following methods of OptionManagement : \begin{verbatim} /** * initialises the DNADefaultOptions HashMap of the * OptionManagement object. */ private void initialisesDNADefaultOptions() { [...] this.DNADefaultOptions.put(newSpeciesOption, "DNAdefaultCorrection-Name"); } /** * initialises the RNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseRNADefaultOptions() { [...] this.RNADefaultOptions.put(newSpeciesOption, "RNAdefaultCorrection-Name"); } /** * initialises the hybridDefaultOptions HashMap of the * OptionManagement object. */ private void initialiseHybridDefaultOptions() { [...] this.hybridDefaultOptions.put(newSpeciesOption, "DNARNAdefaultCorrection-Name"); } /** * initialises the mRNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseMRNADefaultOptions() { [...] this.mRNADefaultOptions.put(newSpeciesOption, "mRNAdefaultCorrection-Name"); } \end{verbatim} \textbf{5)} You have to register the new option in the HashMap \textit{registerEnvironmentOptions} of OptionManagement. You just have to add the following line into the method \textit{private void initialiseRegisterEnvironmentOptions()} of OptionManagement : \begin{verbatim} /** * Initialises the registerEnvironmentOptions HashMap of the * OptionManagement object. */ private void initialiseRegisterEnvironmentOptions(){ [...] registerEnvironmentOptions.add(newSpeciesOption); } \end{verbatim} \textbf{6)} You have to register the new species and the new corrections for it in RegisterMethods (melting.configuration package). You must add the following line to the method \textit{private void initialiseOtherCorrectionMethod()} : \begin{verbatim} /** * initialises the otherCorrectionMethod HashMap of the * RegisterMethods object. */ private void initialiseOtherCorrectionMethod(){ [...] // create a relationship between the new option and //the corrections registered for the new species. otherCorrection.put(OptionManagement.newSpeciesOption, newSpeciesCorrection); } \end{verbatim} \textbf{7)} You have to complete the method \textit{public ThermoResult computeOtherMeltingCorrections(Environment environment)} of RegisterMethods. This method is important to correct the melting temperature if another ion or denaturing agent species are present : \begin{verbatim} public ThermoResult computeOtherMeltingCorrections(Environment environment){ [...] // Check if the new species is present in the environment if (environment.getNewSpecies() > 0){ // Get the correction associated with the option name of the // new species. CorrectionMethod newSpeciesCorrection = getCorrectionMethod(OptionManagement.newSpeciesCorrection, environment.getOptions().get(OptionManagement.newSpeciesCorrection)); if (newSpeciesCorrection == null){ throw new NoExistingMethodException("There is no implemented new species correction."); } else if (newSpeciesCorrection.isApplicable(environment)){ environment.setResult (newSpeciesCorrection.correctMeltingResults(environment)); } else { throw new MethodNotApplicableException("The new species correction is not applicable with this environment (option " + OptionManagement.newSpeciesCorrection + ")."); } } \end{verbatim} \textbf{8)} Create a new class for the new species corrections as it is explained in the section \textit{How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide}. \section{How to change the default textit{Melting} options} You can change the default textit{Melting} options in the OptionManagement class from the melting.configuration package. There are different default oprions for each type of hybridization. \begin{verbatim} /** * initialises the DNADefaultOptions HashMap of the * OptionManagement object. */ private void initialisesDNADefaultOptions() { this.DNADefaultOptions.put(NNMethod, "san04"); this.DNADefaultOptions.put(singleMismatchMethod, "allsanpey"); this.DNADefaultOptions.put(tandemMismatchMethod, "allsanpey"); this.DNADefaultOptions.put(internalLoopMethod, "san04"); this.DNADefaultOptions.put(singleDanglingEndMethod, "bom00"); this.DNADefaultOptions.put(doubleDanglingEndMethod, "sugdna02"); this.DNADefaultOptions.put(singleBulgeLoopMethod, "tan04"); this.DNADefaultOptions.put(longDanglingEndMethod, "sugdna02"); this.DNADefaultOptions.put(longBulgeLoopMethod, "san04"); this.DNADefaultOptions.put(approximativeMode, "wetdna91"); this.DNADefaultOptions.put(DMSOCorrection, "ahs01"); this.DNADefaultOptions.put(formamideCorrection, "bla96"); this.DNADefaultOptions.put(inosineMethod, "san05"); this.DNADefaultOptions.put(hydroxyadenineMethod, "sug01"); this.DNADefaultOptions.put(azobenzeneMethod, "asa05"); this.DNADefaultOptions.put(lockedAcidMethod, "mct04"); this.DNADefaultOptions.put(NaEquivalentMethod, "ahs01"); } /** * initialises the RNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseRNADefaultOptions() { this.RNADefaultOptions.put(NNMethod, "xia98"); this.RNADefaultOptions.put(singleMismatchMethod, "zno07"); this.RNADefaultOptions.put(wobbleBaseMethod, "tur99"); this.RNADefaultOptions.put(tandemMismatchMethod, "tur06"); this.RNADefaultOptions.put(internalLoopMethod, "tur06"); this.RNADefaultOptions.put(singleBulgeLoopMethod, "tur06"); this.RNADefaultOptions.put(longBulgeLoopMethod, "tur06"); this.RNADefaultOptions.put(CNGMethod, "bro05"); this.RNADefaultOptions.put(approximativeMode, "wetrna91"); this.RNADefaultOptions.put(inosineMethod, "zno07"); this.RNADefaultOptions.put(NaEquivalentMethod, "ahs01"); this.RNADefaultOptions.put(DMSOCorrection, "ahs01"); this.RNADefaultOptions.put(formamideCorrection, "bla96"); this.RNADefaultOptions.put(singleDanglingEndMethod, "ser08"); this.RNADefaultOptions.put(doubleDanglingEndMethod, "ser06"); this.RNADefaultOptions.put(longDanglingEndMethod, "sugrna02"); } /** * initialises the hybridDefaultOptions HashMap of the * OptionManagement object. */ private void initialiseHybridDefaultOptions() { this.hybridDefaultOptions.put(NNMethod, "sug95"); this.hybridDefaultOptions.put(approximativeMode, "Wetdnarna91"); this.hybridDefaultOptions.put(NaEquivalentMethod, "ahs01"); this.hybridDefaultOptions.put(DMSOCorrection, "ahs01"); this.hybridDefaultOptions.put(formamideCorrection, "bla96"); } /** * initialises the mRNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseMRNADefaultOptions() { this.mRNADefaultOptions.put(NNMethod, "tur06"); this.mRNADefaultOptions.put(NaEquivalentMethod, "ahs01"); this.mRNADefaultOptions.put(DMSOCorrection, "ahs01"); this.mRNADefaultOptions.put(formamideCorrection, "bla96"); } \end{verbatim} \section{XML Files} \subsection{General information} All the XML files containing the thermodynamic parameters are in the Data folder. In each file, I put the data set of a scientific article or I collected the complementary data set of several articles. \\ \\ I have used the name \textit{data} for the main node of each XML file. The name of a \textit{data} subnode is choosen depending on the structure and the model they are made for. You can see the different existing subnode and existing attributes in the following section. The enthalpy and entropy value are in cal/mol and are put as character of the subsubnodes enthalpy and entropy. (see the following example) \begin{verbatim} -7900.0 -22.2 -8400.0 -22.4 [...] 100.0 -2.8 0.0 -1.4 \end{verbatim} Each enthalpy and entropy value are stocked into a Thermodynamics object. (see the Javadoc for the Thermodynamics class from melting package) \subsection{List of existing nodes and attributes} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Node name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline data & type & crick \\ & & single-mismatch \\ & & tandem-mismatch \\ & & long-mismatch \\ & & modified-nucleotides \\ & & repeats \\ & & single-bulge-loop \\ & & long-bulge-loop \\ & & single-dangling-end \\ & & double-dangling-end \\ & & long-dangling-end \\ & & wobble \\ \hline \end{tabular} \end{table} \subsubsection{Parameters for perfectly matching structures} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline neighbor & sequence & crick's pair XX/XX \\ \hline initiation & type & one-GC-Pair \\ & & all-AT-pairs \\ & & per-A/T \\ & & perG/C \\ \hline terminal & type & per-A/U \\ & & per-A/T \\ & & 5-T/A \\ \hline \end{tabular} \end{table} \pagebreak \subsubsection{Parameters for structures containing wobble base pair, single mimsatch, tandem mismatches or internal loop} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline mismatch & sequence & crick's pair XX/XX \\ & & YRR/RRY \\ & & RYY/YYR \\ & & YYR/RYY \\ & & YRY/RYR \\ & & RRY/YYR \\ & size & X (number of nucleotides) \\ & type & initiation \\ & & first-non-canonical-pair \\ & loop & 1x2 \\ & & 1xn-n>2 \\ & & 2x3 \\ & & others-non-2x2 \\ & & 1x1 \\ & closing & G/C \\ & & C/G \\ & & U/A \\ & & A/U \\ & & not-G/C \\ \hline closure & type & per-A/U \\ & & per-G/U \\ \hline asymetry & & \\ \hline penalty & type & G/G-adjacent-AA-or-nonCanonicalPyrimidine \\ & & AG-GA-UU-adjacent-UU-CU-CC-AA \\ \hline parameters & sequence & A/A \\ & & G/G \\ & & U/U \\ \hline \end{tabular} \end{table} \clearpage \subsubsection{Parameters for structures containing bulge loop} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline bulge & size & X (number of nucleotides) \\ & sequence & trinucleotide XXX/XXX \\ & type & initiation \\ \hline closure & type & per-A/U \\ & & per-G/U \\ \hline \end{tabular} \end{table} \subsubsection{Parameters for structures containing specific nucleic acids} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline modified & sequence & XXX/XX or XXXX/XX \\ & type & trans \\ & & cys \\ & sens & 3 \\ & & 5 \\ \hline closure & type & per-A/U \\ & & per-G/U \\ \hline terminal & type & per-I/U \\ \hline \end{tabular} \end{table} \subsubsection{Parameters for structures containing CNG repeats} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline CNG & sequence & CNG pattern XXX \\ & repeats & 2 to 7 \\ \hline \end{tabular} \end{table} \pagebreak \subsubsection{Parameters for structures containing dangling end} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline dangling & sequence & dangling end XX/X, XXX/X or XXXX/X \\ & sens & 5 \\ & & 3 \\ \hline \end{tabular} \end{table} \subsection{what to change if you add new subnodes or new attributes} The current Handler classes in the package melting.handlers can manage this type of node hierarchy : \begin{verbatim} xx[...]xx.x xx[...]xx.x [...] xx[...]xx.x xx[...]xx.x \end{verbatim} \textbf{1)} You have to register your new attribute in the DataHandler class in the melting.handlers package. You need to change the method \textit{public void endElement(String uri, String localName, String name)} to build the matching key in the dictionnary which will contain the thermodynamic parameters : \begin{verbatim} @Override public void endElement(String uri, String localName, String name) throws SAXException { if (subHandler != null) { subHandler.endElement(uri, localName, name); if (subHandler.hasCompletedNode()) { ThermoHandler handler = (ThermoHandler) subHandler; String key = name; if (handler.getAttribut().containsKey("type")) { key += handler.getAttribut().get("type"); } [...] // Add your new attribute here if (handler.getAttribut().containsKey("newAttribute-Name")) { key += "subnode-Name" + handler.getAttribut().get("newAttribute-Name"); } [...] } \end{verbatim} The dictionnary key for each thermodynamic parameter mostly has the following syntax, \textit{Subnode-nameAttribute1Value1Attribute2Value2} but it can be different for some attributes. (see the method in details)\\ \\ \textbf{2)} You have to create (or change) a method in the DataCollect class from the melting package to more easily get the thermodynamic parameters you need. See the example below : \begin{verbatim} /** * to get the Thermodynamics object containing the parameters * for the base pair (base1, base2) next to the mismatching * base pair. * @param string base1 : from the sequence (5'3') * @param string base2 : from the complementary sequence (3'5') * @return Thermodynamics object containing the parameters for * the base pair (base1, base2) next to the mismatching base pair. */ public Thermodynamics getClosureValue(String base1, String base2){ Thermodynamics s = data.get("closure"+"per-"+base1 + "/" + base2); return s; } // Your method can be similar to the following method public Thermodynamics getNewThermodynamicParameter1(arg-1, ..., arg-n){ Thermodynamics s = data.get("node-name"+"attribute-1"+value-1 +[...]+"attribute-n"+value-n); return s; } \end{verbatim} \section{How to change the default ion corrections} You can change the default ion corrections in the method \textit{public CorrectionMethod getIonCorrectionMethod (Environment environment)} of the class RegisterMethod from the melting.configuration package. \end{document} MELTING5.2.0/doc/DeveloppersGuide.dvi0000644000175000017500000023435412371207646016612 0ustar marinemarine; TeX output 2013.08.06:1002y?4G ptmrc8tmeltingQ?|G ptmr8t-dehvelopmentguider?| ptmr8tMarineDumousseauNicolasLeNovreK% pcrr8tlenov@ebi.ac.uk%U˪August2009?| ptmr8t1*y?>,ff ptmb8tContentsY>, ptmb8t1MIntroduction 3>2MPgackagelayoutb3>3MHogwtoaddnewapproximativeformulas5>4MHogwtoaddnewthermodynamicmodel $6 d4.0.1ThermodynamicmodelforCrick's8spairscomputationhS.....P12d4.0.2Thermodynamicmodelforsinglebulgeloopcomputation ..P12d4.0.3Thermodynamicmodelforinosinecomputation........P13>5MHogwtocreateanewduplexstructure}13>6MHogwtoaddnewnucleicacidsB19>7MHogw']to'^addnewcorrectionsforNa,9Mg,K,TBris,DMSO'Gand/or']formamide20 M7.1dNewioncorrection y...........................P20M7.2dNewsodiumequivalenceformula...................P22M7.3dNewDMSOandformamidecorrections:k................P23>8MHogwtoaddnewionanddenaturingagentspeciesl25M8.1dNewionspecies.............................P26M8.2dNewdenaturingagentspeciesorotherspeciesL\.............P28>9MHogwtochangethedefaulttextitMeltingoptionst732>10MXMLFiles+34M10.1dGeneralinformation...........................P34M10.2dListofe٠xistingnodesandattributeso..................P34d10.2.1P٠arametersforperfectlymatchingstructuresk .........P34d10.2.2P٠arameters^forstructurescontainingwgobblebase^pair,singlemimsatch,tandemmismatchesorinternalloopIƍ........P35d10.2.3P٠arametersforstructurescontainingbulgeloop(a........P37d10.2.4P٠arametersforstructurescontainingspecicnucleicacidsz[..P37d10.2.5P٠arametersforstructurescontainingCNGrepeats(.......P37d10.2.6P٠arametersforstructurescontainingdanglingend.......P38M10.3dwhattochangeifyouaddnewsubnodesornewattributesu.......P38>11MHogwtochangethedefaultioncorrections402y?>1SIntroductionY>This7wdocument7vdescribesthegenerallayoutofthecodeandcanhelpthedev٠eloppersto >quicklyaddnewmodels,correctionsintotheprogram.(TheAPIisdocumentedinthe>Javadoc.Ifyouwganttoseethedetailsaboutthedierentmodelsandcorrectionsand>theprogramusages,youcanreadthe ptmrc8tmelE tingdocumentation.!>2SP$ackagelayoutM !", cmsy10W!ϯ8 ptmri8texamplesWThispackagecontainsallthemainclassestotesttheprogram.cmtestmItcontainsallthee٠xperimentalDataandsequencestotesttheprogram.MWmeltingWThisQpackagecontainsPthegeneralclassesusedbymostclassesoftheprogram.WItpalsopcontainsthemainclasswhichrunsmelE ting.ThispackagealsocontainsWtheCompatibleMainclasswhichallowtheusertouseMELTING5withtheWMELTING4optionsyntax(e٠xceptfortheoption'-q')cmapproximativeMethodsmItcontainsalltheclasseswhichimplementanapproximativ٠eformulatomcomputethemeltingtemperature.cmcongur٠ationmItbucontainsalltheclasseswhichre٠gistertheoption,h]modelsandcorrectionsmnames.It^contains^theclasseswhichmanagethedefgaultoptionsandwhichmmapthemodelsandcorrectionnameswiththematchingclasses.cmcorrGectionMethodsmItre٠groupssomeofthebaseimplementationsforionordenaturingagentmcorrections.cmexceptionsmItcontainsallthee٠xceptionsusedintheprogram.cmhandlergsmItcontainsalltheHandlerclassesnecessarytoparsetheXMLles.cmionCorrGectionu23maggnesiumCorrGections3Itcontainsalltheclasseswhichimplementamagnesiumcorrection.u23mixedNaMgCorrGections3It mcontainsall ntheclasseswhichimplementamix٠edsodium,Hmagne-3siumcorrection.u23sodiumCorrGections3Itcontainsalltheclasseswhichimplementasodiumcorrection.3y?u23sodiumEquivalence 3Itncontainsmalltheclasseswhichimplementaformulatocomputea3sodium-equivalentconcentration.mcmmethodInterfacesmItcontainsalltheinterfgaces.cmnearGestNeighborModelmItcontainstheclasswhichusesaNearest-NeighborapproachtocomputemtheenthalpgyY,entropyandmeltingtemperature.cmotherCorrGectionsmu23dmsoCorrGections3ItcontainsalltheclasseswhichimplementaDMSOcorrection. ܍u23formamideCorrGections3Itcontainsalltheclasseswhichimplementaformamidecorrection.cmpatternModelsmItcontainsthebaseimplementationofeachthermodynamicmodel.u23cngP37atterns3Itcontainstheclasswhichimplementsathermodynamicmodelfor3CNGrepetitionscomputation. ۍu23cricksP37air3It2contains2theclasseswhichimplementathermodynamicmodelfor3Crick's8spairscomputation.u23InternalLoops3It2contains2theclasseswhichimplementathermodynamicmodelfor3internalloopcomputation. ܍u23longBulgge3It2contains2theclasseswhichimplementathermodynamicmodelfor3longbulgeloopcomputation.u23longDanglingEnds3It2contains2theclasseswhichimplementathermodynamicmodelfor3longdanglingendcomputation. ܍u23secondDanglingEnds3It2contains2theclasseswhichimplementathermodynamicmodelfor3twgoadjacentdanglingendcomputation.u23singleBulgge3It2contains2theclasseswhichimplementathermodynamicmodelfor3singlebulgeloopcomputation. ܍u23singleDanglingEnds3It2contains2theclasseswhichimplementathermodynamicmodelfor3singledanglingendcomputation.u23singleMismatc٠h3It2contains2theclasseswhichimplementathermodynamicmodelfor3singlemismatchcomputation.4y?u23specicAcids 3It2contains2theclasseswhichimplementathermodynamicmodelfor3specicormodiednucleicacidscomputation. ɳu23tandemMismatc٠hes3It2contains2theclasseswhichimplementathermodynamicmodelfor3tandemmismatchescomputation.u23wobble3It2contains2theclasseswhichimplementathermodynamicmodelfor3inosineandGUbasepaircomputation.fcmsequencesmItcontainstheclasseswhichallowtorepresentnucleicacidsandsequencesmandanalyzethem.!>3SHo$wtoaddnewapproximativeformulasY>1)CreatesanewclasswhichimplementstheMeltingComputationMethodinterfgace>ornwhichoe٠xtendstheApproximativ٠eModeclassinthemelting.approximativ٠eMethods>package.>TheeApproximativ٠eModeeclassalreadyimplementsthepublicfunctionsRegisterMeth->ods1ggetRegister()andvoidsetUpVariables(HashMapoptions)ofthe>MeltingComputationMethod5;interfgace.Thislastmethodis5:usefultocomputeanequiv->alentsodiumconcentrationifothercationsthansodiumareenteredbytheusers8.>Ifyoue٠xtendtheApproximativeModeclass,youjustneedtoimplementthepub->licctheMeltingComputationMethodinterfgace.DThesemethodsarerespectiv٠elyimportant>toscomputethetmeltingtemperaturewiththeapproximativ٠eformulaandtodenethe>conditions2ofapplicationofthisformula.29(readtheJavadocforfurtherinformation).>Ygoualsocano٠verridethedierentApproximativ٠eModemethods.>IfJyouJdon'te٠xtendtheApproximativeModeJclass,uyouhavetoimplementJallthe>MeltingComputationMethodmethods.s(RegisterMethodsggetRegister(),voidsetUp->Variables(HashMapToptions),ThermoResultTcomputesThermodynam->ics()andbooleanisApplicable()).>Don'tforgettoaddaprivatestaticStringasinstancevariableoftheclass._ThisString>mustiurepresentittheapproximativ٠eformulaandmustbeprintedwhenthev٠erbosemode>isrequiredbytheuser(seethefollowinge٠xample).>" pcrr8t//CreateaprivatestaticStringwhichrepresentsthe>//approximativeformula>privatestaticStringtemperatureFormula="formula";5%y?>[...] >publicThermoResultcomputesThermodynamics(){>//Toprintthearticlereferenceoftheapproximative>//formulaiftheverbosemodeisrequired.>OptionManagement.meltingLogger.log(Level.FINE,"fromAhsenetal.(2001)");>//Toprinttheapproximativeformula(theprivateD//staticString)>OptionManagement.meltingLogger.log(Level.FINE, temperatureFormula);>[...]>}M2)9Re٠gistertheapproximative9formulanameandtheclasswhichrepresentsitinthe>Re٠gisterMethodsfclassg(melting.congurationpackage).yYgouhav٠etoaddinthefunc->tionqprivatevoidinitialiseApproximativeMethods()rofRe٠gisterMethodsthisfollowing>line:>privatevoidinitialiseApproximativeMethods(){>[...]>//Tomaptheformulanametotheclasswhich>//implementsit.napproximativeMethod.put("formula-Name", ClassName.class);>}!iS>4SHo$wtoaddnewthermodynamicmodelY>1)ZCreatesanewclasswhichYimplementstheP٠atternComputationMethodinterfgaceor>whiche٠xtendsthePatternComputationclassinthemelting.patternModelspackage.>If->the-=structurecomputedbythenewclassisalreadyre٠gisteredbytheprogram,Xyou>can*createyour*classintheappropriatepackage(cngP٠atterns,cricksPair,Internal->Loops,)longBulge,longDanglingEnds,(secondDanglingEnds,singleBulge,singleDan->glingEnds,singleMismatch,specicAcids,tandemMismatchesorwgobble).>The%:P٠atternComputationclasscontainsall%;thebaseimplementationsofeachPattern->ComputationMethodhmethode٠xceptforthisfunction:booleanisApplicable(Environment60y?>environment,intpos1,intpos2). >YgouUhav٠eVtoimplementthismethodtocomputetheenthalpgyandentropgyofamotifin>the`duple٠x."Ygoualso_haveto_overridethe_functionbooleanisApplicable(Environment>environment,int+pos1,intpos2)todenetheconditions,ofapplicationofthenewther->modynamicmodel.M2)hAlgwaysre٠gisterthenewmodelintheRegisterMethodclassinthemelting.conguration>package.ŦDependingZonwhichstructureintheduple٠xyournew[modelcomputes,ǰyou>willhav٠etoaddoneofthesefollowinglines:MWNe٠wmodelforCrick'spairgscomputationWprivatevoidinitialiseCricksMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.cricksMethod.put("model-Name",ClassName.class);W}MWNe٠wmodelforsinglemismatchcomputationWprivatevoidinitialiseSingleMismatchMethods(){W[...]W//Tomapthemodelnametotheclasswhichimplementsit.singleMismatchMethod.put("model-Name",ClassName.class);W}MWNe٠wmodelfortandemmismatchescomputationWprivatevoidinitialiseTandemMismatchMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.tandemMismatchMethod.put("model-Name",78y?ClassName.class); W}MWNe٠wmodelforGUbasepairgscomputation WprivatevoidinitialiseWobbleMismatchMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.wobbleMethod.put("model-Name",ClassName.class);W}MWNe٠wmodelforinternalloopcomputation WprivatevoidinitialiseInternalLoopMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.internalLoopMethod.put("model-Name",ClassName.class);W}MWNe٠wmodelforsinglebulggeloopcomputation WprivatevoidinitialiseSingleBulgeLoopMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.singleBulgeLoopMethod.put("model-Name",#ClassName.class);W}MWNe٠wmodelforlongbulggeloopcomputation8 ?/y? WprivatevoidinitialiseLongBulgeLoopMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.longBulgeLoopMethod.put("model-Name",ClassName.class);W}MWNe٠wmodelforsingledanglingendcomputation WprivatevoidinitialiseSingleDanglingEndMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.singleDanglingEndMethod.put("model-Name",/ClassName.class);W}MWNe٠wmodelfordoubledanglingendcomputation WprivatevoidinitialiseDoubleDanglingEndMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.doubleDanglingEndMethod.put("model-Name",/ClassName.class);W}MWNe٠wmodelforlongdanglingendcomputation WprivatevoidinitialiseLongDanglingEndMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.9 Cy?longDanglingEndMethod.put("model-Name", #ClassName.class);W}ۍMWNe٠wmodelforCNGrGepeatscomputationܡWprivatevoidinitialiseCNGRepeatsMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.CNGRepeatsMethod.put("model-Name",ClassName.class);W}MWNe٠wmodelforinosinecomputationܡWprivatevoidinitialiseInosineMethods(){W[...]W//TomapthemodelnametotheclassW//whichimplementsit.inosineMethod.put("model-Name",ClassName.class);W}MWNe٠wmodelforazobenzenecomputationܡWprivatevoidinitialiseAzobenzeneMethods(){W[...]W//TomapthemodelnametotheclassW//whichimplementsit.azobenzeneMethod.put("model-Name",ClassName.class);W}MWNe٠wmodelforlockgednucleicacidcomputation10 Hy? WprivatevoidinitialiseLockedAcidMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.lockedAcidMethod.put("model-Name",ClassName.class);W}ߍMWNe٠wmodelforhydroxyadenosinecomputationޡWprivatevoidinitialiseHydroxyadenosineMethods(){W[...]W//TomapthemodelnametotheclasswhichW//implementsit.hydroxyadenosineMethod.put("model-Name",#ClassName.class);W}M3)`Createapublicstatic`StringdefaultFileNameasinstancevariableoftheclass.It>representsRtheRnameoftheXMLQlecontainingthethermodynamicparametersforthis>model.Ygou|mustprintitiftheuserrequiresthev٠erbosemode.Ygoucancreateanother>publictstaticStringswhichcontainsthethermodynamicformulaofthemodelandprint>itduringthev٠erbosemode.>F٠or*eachmessageyouwgantto+printduringtheverbosemode,84youmustwritethis>line:OptionManaggement.meltingLogger.log(Le٠vel.FINE,"messagetoprint");M4)hYgoualgwayshmusto٠verridehorimplementthisfunction:voidinitialiseFileName(String>methodName).It tis snecessarytowritethatthenewclasscanusethethermodynamic>parametersofitsdefgaultFileorusethethermodynamicparametersofanotherlere->quiredbytheusers8.!d>@Override>publicvoidinitialiseFileName(StringmethodName){>super.initialiseFileName(methodName);>if(this.fileName==null){>this.fileName=defaultFileName;//ThepublicstaticString11 Lny?//ofthisclass. >}>}MSomebaseimplementationshav٠ebeenwrittenforsomenonspecicthermody->namicmodels,9maybeyournewclasscane٠xtendoneofthefollowingbaseimplemen->tations.(butyoualgwayshav٠etodothesteps1to4)>4.0.1\ThermodynamicmodelforCrick'Gspairscomputation>Ifitispossible,youdirectlycancreateanewclasswhiche٠xtendstheCricksNNMethod>class.(melting.patternModels.cricksP٠air)>The@ZCrickNNMethodclass@Yalreadyimplementsthefollowingpublicfunctionsofthe>P٠atternComputationMethodhinterfgace.:ThermoResultcomputeThermodynamics(NucleotidSequences>sequences,inthpos1, intpos2,ThermoResultrGesult),isMissingP37ar٠ametergs(NucleotidSequences>sequences, inthpos1,intpos2),andThermoResultcomputesHybridizationInitiation(Environment>environment).>ACricksNNMethodcancomputetheenthalpgyandentropyofaperfectlymatching>structureybyaddingthethermodynamicparametersofxeachCrick's8sbasepair.The>implementedJfunctionJisMissingP37ar٠ametergs(NucleotidSequencessequences,|intpos1,>int`pos2)candetermineifathermodynamicparameterforoneoftheCrick's8spairis>missing.FinallyY,thecimplementedfunctionbThermoResultcomputesHybridizationIni->tiation(EnvironmentYenvironment)ZisYthebaseimplementationoftheh7ybridizationini->tiationcomputationandthesymetrycorrectionforselfcomplementarysequences.MIfTtheTh7ybridizationinitiationcanbecomputedwiththefunctionpublicThermoRe->sult`computesHybridizationInitiation(Environmentenvironment)of_oneofthefollow->ingclasses: DecomposedInitiationorGlobalInitiation,$youdirectlycancreateanew>classwhiche٠xtendsDecomposedInitiationorGlobalInitiation.>4.0.2\Thermodynamicmodelforsinglebulgeloopcomputation>If#itispossible,Kyoudirectlycancreateanew#classwhiche٠xtendstheGlobalSingle->BuleLoopclass(melting.patternModels.singleBulge).>TheGlobalSingleBuleLoopclassalreadyimplementsthefollowingpublicfunctions>of9theP٠atternComputationMethod:interfgace.: ThermoResultcomputeThermodynam->ics(NucleotidSequences"2sequences,int"3pos1,intpos2,ThermoResult"3rGesult),andis->MissingP37ar٠ametergs(NucleotidSequencessequences,intpos1,intpos2).>AeGlobalSingleBuleLoopecanecomputetheenthalpgyandentropgyofasinglebulgeloop>byaddingthethermodynamicparametersforthetrinucleotidecontainingthesingle12 S̠y?>bulgePloop.TheimplementedPfunctionisMissingP37ar٠ametergs(NucleotidSequencesse- >quences,|int{pos1,int{pos2)candetermineifathermodynamicparameterforthetrinu->cleotidecontainingthesinglebulgeloopismissing.>FinallyY,6the$-implemented$,functionint[]corrGectP37ositions(intpos1,6intpos2,7intdu->plexLength)C]isC\necessarytotakgeintoaccounttheadjacentbasepairsofthesinglebulge>loop.*@>4.0.3\Thermodynamicmodelforinosinecomputation>Ifitispossible,youdirectlycancreateanewclasswhiche٠xtendstheInosineNN->Methodclass(melting.patternModels.wgobble).>TheInosineNNMethodclassalreadyimplementsthefollowingpublicfunctionsofthe>P٠atternComputationMethodhinterfgace.:ThermoResultcomputeThermodynamics(NucleotidSequences>sequences,inthpos1, intpos2,ThermoResultrGesult),andisMissingP37ar٠ametergs(NucleotidSequences>sequences,intpos1,intpos2).>AnV@InosineNNMethodcanV?computetheenthalpgyandentropyofV?aCrick's8spaircontain->ing$aninosinebase$byaddingthethermodynamicparametersforeachCrick's8spaircon->taininghaninosinebase.fTheimplementedfunctionisMissingP37ar٠ametergs(NucleotidSequences>sequences,Fintkpos1,intpos2)candetermineifathermodynamiclparameterforoneof>theCrick's8spaircontaininganinosinebaseismissing.>FinallyY,6the$-implemented$,functionint[]corrGectP37ositions(intpos1,6intpos2,7intdu->plexLength))isnecessarytotakgeintoaccountthe)adjacentbasepairsofthebasepair>containingtheinosine.!JA>5SHo$wtocreateanewduplexstructureY>1)Createanewpackagewiththenameofthestructure.M2)P37atternComputationMethodQSne٠wStructurGeMethodjoftheQRclassRegisterMethodsQRinthe>melting.congurationpackage.q額>/**>*HasMapnewStructureMethod:containsallthemethods>*forthenewstructurecomputation.>*/>privatestaticHashMap>newStructureMethod=>newHashMap>();13_Ѡy?M3)hCreateanewmethodintheRe٠gisterMethodclasstoinitialisetheextendsAP37atternComputationMethodAne٠wStructurGeMethodyoucreated.^#Itmustcon->tainsalltherelationshipsbetweenthenewmodelnamesandthematchingimplemented>class:>privatevoidinitialisenewStructureMethods(){>newStructureMethod.put("model1-Name",classModel1-Name.class);>newStructureMethod.put("model2-Name",classModel2-Name.class);>newStructureMethod.put("model3-Name",classModel3-Name.class);>[...]>}M4)CallthismethodintheconstructorofRe٠gisterMethod:>publicRegisterMethods(){>[...]>initialisenewStructureMethods();>}M5)8Create8anewpublicstaticnalStringasinstancevariableoftheOptionManage->mentcclasscinthemelting.congurationpackage. ThisStringrepresentsthenewoption>nameyouchoosetochangethedefgaultmodelusedtocomputethenewstructure.>/**>*Optionnametochooseanothermethodtocomputethe>*newstructure.>*/>publicstaticfinalStringnewStructureOption-Name=("option-name";M6)Fixthedefgaultmodelnametouseforeachtypeofh7ybridization.Ygouhav٠eto>addthefollowinglinesintothefollowingmethodsofOptionManagement:>/**>*initialisestheDNADefaultOptionsHashMapofthe>*OptionManagementobject.>*/>privatevoidinitialisesDNADefaultOptions(){>[...]14jKy?>this.DNADefaultOptions.put(newStructureOption-Name, "DNA-defaultModel-Name");>}>/**>*initialisestheRNADefaultOptionsHashMapofthe>*OptionManagementobject.>*/>privatevoidinitialiseRNADefaultOptions(){>[...]>this.RNADefaultOptions.put(newStructureOption-Name,"RNA-defaultModel-Name");>}>/**>*initialisesthehybridDefaultOptionsHashMapofthe>*OptionManagementobject.>*/>privatevoidinitialiseHybridDefaultOptions(){>[...]>this.hybridDefaultOptions.put(newStructureOption-Name,"DNA/RNA-defaultModel-Name");>}>/**>*initialisesthemRNADefaultOptionsHashMapofthe>*OptionManagementobject.>*/>privatevoidinitialiseMRNADefaultOptions(){>[...]>this.mRNADefaultOptions.put(newStructureOption-Name,"mRNA-defaultModel-Name");>}M7) Re٠gister thenewoptionintheHashMaprGegisterP37atternModelsofOptionMan->agement.tYgou:just:hav٠etoaddthisfollowinglineintothemethodprivatevoidinitialis->eRegisterP37atternModels()ofOptionManagement:>/**>*InitialisestheregisterPatternModelsHashMapoftheOptionManagementobject.15q6y?>*/ >privatevoidinitialiseRegisterPatternModels(){>[...]>registerPatternModels.add(newStructureOption-Name);>}M8)AddinthemethodprivatevoidinitialiseP37atternModels()ofRe٠gsiterMethods>thefollowinglinetore٠gisterthenewstructure.>privatevoidinitialisePatternModels(){>[...]>//Itcreatesarelationshipbetweentheoptionname>//forthenewstructureandtheHashMapcontaining>//themodelsandtheclasswhichcancomputethenew>//structure.>PatternModel.put(OptionManagement.newStructureMethod,newStructureMethod);M9)AddanewmethodintheNucleotiSequencesclassinthemelting.sequences>packagetobeabbletorecognizeifastructurebetweentwgopositionsintheduple٠x>matchesthenewstructureyoucreated.>//newmethodtorecognizethenewstructureintheduplex>publicbooleanisNewStructure(intpos1,intpos2){>[ifthesubsequencesbetweenthepositionspos1andpos2>intheduplexmatchthenewstructure,youmustreturntrue.]>}M10)/sCreatea/tnewprivateP37atternComputationMethodtinstancevariable/tintheNear->estNeighborModexclassinthemelting.nearestNeighborModexpackage.Thisnewin->stancejqrepresentsjranobjectP٠atternComputationMethodwhichisanewinstanceofone>ofyourimplementedclasswhichcancomputethenewstructure.>/**>*PatternComputationMethodnewStructureMethod:represents>*themodelfornewstructurecomputation.>*/>privatePatternComputationMethodnewStructureMethod;16vޠy?M11)/Create/anewmethodintheNearestNeighborModeclasstoinitialisetheP٠at- >ternComputationMethodnewStructureMethod:>privatevoidinitialiseNewStructureMethod(){>//Gettheoptionname(publicstaticfinalinstance>//variableofOptionManagement)whichallowstochange>//themodeltocomputethenewstructure.>StringoptionName=OptionManagement.newStructureOption-Name;>//Getthemodelname(modelname)whichallowstochange>//themodeltocomputethenewstructureandinitialisethe>//PatternComputationMethodnewStructureMethod.>StringmethodName=this.environment.getOptions().get(optionName);>this.newStructureMethod=initialiseMethod(optionName,methodName);>}M12)隺Ifthenewstructureyouaddedcontainsperfectlymatchingbasepairs,maybe>youE0hav٠eE/tochangethemethodprivateint[]ggetP37ositionsPattern(intE0pos1)oftheNear->estNeighborModeclass.>Thisymethoddenestheypositionsofastructureintheduple٠x(aperfectlymatching>structurefEorafFstructurecomposedofnonperfectlymatchingbasepairsorcomposedof>modiednucleicacid(s)).>IfCyouCneedtheadjacentbasepairstothenonperfectlymatchingbasepairorthemodi->edmnucleicacid,qyoucanaddamethodwhichcorrectsthempositionsofthestructurein>theduple٠x, gintheclasscomputingthenewstructure.h((seethefollowinge٠xampleand>theJavadoc)>privateint[]correctPositions(intpos1,intpos2,intduplexLength){>if(pos1>0){>pos1--;>}>if(pos2pos2++;>}>int[]positions={pos1,pos2};>returnpositions;>}M13)hChangethemethodprivateP37atternComputationMethodggetAppropriatePattern->Model(int[]positions)ofNearestNeighborModetoaddyournewstructureinitialisa->tion.17~8y? >//MethodtogettheadaptedPatternComputationMethodto>//computethestructuredefinedatthepositionsint[]>//positions.>privatePatternComputationMethodgetAppropriatePatternModel.(int[]positions){>//ifthenewstructureisalwaysaterminalstructure,you>//canchangethemethodhere.>if(positions[0]==0||positions[1]==tenvironment.getSequences().getDuplexLength()-1){>[...]J//calltheNucleotidSequencesmethodtorecognizetheidentityJ//ofthenewstructureJelseif(environment.getSequences().isNewStructure(positions[0],ppositions[1])){Vif(this.newStructureMethod==null){>initialiseNewStructureMethod();//initialisethe//PatternComputationMethod//newStructureMethod>}>returnthis.newStructureMethod;J}>}>//ifthestructureisnotalwaysaterminalstructure,youcan>//changethemethodhere.>[...]J//calltheNucleotidSequencesmethodtorecognizetheidentityJ//ofthenewstructureJelseif(environment.getSequences().isNewStructure(positions[0],ppositions[1])){Vif(this.newStructureMethod==null){>initialiseNewStructureMethod();//initialisethe//PatternComputationMethod//newStructureMethod>}>returnthis.newStructureMethod;J}J[...]>}18y?M14)Createthenewclass(es)representingyourmodel(s)forthenewstructureasit >ise٠xplainedinthesectionHowtoaddnewthermodynamicmodel.!>6SHo$wtoaddnewnucleicacidsY>1)hAddgthenametothenewnucleicacidintheSpecicAcidNamesenuminthemelt->ing.sequencespackage:>publicenumSpecificAcidNames{>inosine,lockedNucleicAcid,hydroxyadenine,azobenzene,>newNucleicAcidName>}M2)dRe٠gisterthenewnucleicaciddsyntaxintheArrayListexistingNucleicAcidsof>BaseP٠airm inthemelting.sequencespackage.Ygoum justhavetoaddthefollowingline>intothemethodpublicstaticvoidinitialiseNucleicAcidList()ofBaseP٠air:>/**>*initialisestheArrayListexistingNucleicAcidsofthe>*BasePairclass.>*/>publicstaticvoidinitialiseNucleicAcidList(){>[...]>//Youhavetochooseasyntax(Stringrepresentation)>//ofthenewnucleicacidintheStringsequence.>//Itisthissyntaxwhichwillberecognizedbythe>//programwhenitanalyzesthesequences.>existingNucleicAcids.add("newAcid-syntax");>}M3)݅Create݆arelationshipbetweenthenucleicacidsyntaxintheArrayListexist->ingNucleicAcids/of0BaseP٠airandthenucleicacidnamere٠gisteredintheSpecicAcid->Names:enum.Ygouhav٠etoaddthefollowingline:intothemethodpublicstaticvoidini->tialiseModiedAcidHashmap() ofNucleotidSequencesinthemelting.sequencespack->age:>/**>*initialisestheHasMapmodifiedAcidNamesofthe>*NucleotiSequencesclass.191y?>*/ >publicstaticvoidinitialiseModifiedAcidHashmap(){>[...]>modifiedAcidNames.put("newAcid-syntax",VSpecificAcidNames.newNucleicAcidName);>}M4)1Create1anewclasstomanagethecomputationofthenewnucleicacidasitis>e٠xplainedbincthesectionHowtoaddne٠wthermodynamicmodel.(anewnucleicacid>ismconsiderednasanewstructureinthecomputationoftheenthalpgyandentropgyofthe>Crick's8spaircontainingthenewnucleicacid.)!>7SHo$wltoaddnewcorrectionsforNa,Mg,K,lT5ris,DMSOSand/orformamideY>#, ptmb8t7.1YNewioncorrȹection>1)CreateanewclasswhichimplementstheCorrectionMethodinterfgaceor,ifitis>adapted,whiche٠xtendstheEntropgyCorrectionclassinthemelting.correctionMethods>package.>Thehclassmustbecreatedintheadaptedpackage:melting.ionCorrection.magnesiumCorrection>ifL itisanewL magnesiumcorrection,Vpmelting.ionCorrection.mix٠edNaMgCorrectionifit>ishanewmix٠edmonovalentcorrection, magnesiumcorrectionormelting.ionCorrection.sodiumCorrection>ifitisanewsodiumcorrection.MIfO!youO"justimplementtheCorrectionMethodinterfgace,youhav٠etoimplement>theopublicmethodsbooleanpisApplicable(Environmentenvironment)andThermoRe->sult~corrGectMeltingResults(Environmentenvironment)Therstmethodisimportantto>deneMtheMconditionsofapplicationoftheioncorrectionandthesecondisimportantto>correctthecomputedmeltingtemperature.MThegEntropgyCorrectiongisabaseimplementationforioncorrectionswhichdirectly>correctthecomputedentropgyandthencomputetemeltingtemperature.Ifyoue٠x->tendEntropgyCorrection,1youhav٠etooverridethepublicmethodbooleanisApplica->ble(EnvironmentUenvironment)UtoUdenetheconditionsofapplicationoftheioncorrec->tion.>TheLpublicKmethodThermoResultcorrGectMeltingResults(Environmentenvironment)Lis>alreadyimplementedbyEntropgyCorrectionbutyouhav٠etoo٠verridethemethodpro->tectedabdoubleaccorrGectEntropy(Environmentenvironment)abtocorrectthecomputeden-20y?>tropgyY. M2)ËRe٠gistertheionÊcorrectionnameandtheclasswhichrepresentsitintheRe٠gis->terMethods-Kclass-L(melting.congurationpackage).!zYgouhav٠etoaddintothefunction>privatevoidinitialiseIonCorrGectionMethod()ofRe٠gisterMethodsthisfollowingline:>privatevoidinitialiseIonCorrectionMethod(){>[...]>ionCorrection.put("sodiumCorrection-Name",Class-Name.class);>}M3)ܺDon'tforgettoaddaprivatestaticStringinstancevariableinyourclass.+This>Stringrepresentsthecorrectionformulayouappliedtothecomputedmeltingtemper->atureorthecomputedentropgyandmustbeprintedifthev٠erbosemodeisrequiredby>theusers8.>//CreateaprivatestaticStringwhichrepresentsthe>//correctionformula>privatestaticStringcorrectionFormula="formula";>[...]>//Toprintthearticlereferenceofthecorrection>//formulaiftheverbosemodeisrequired.>OptionManagement.meltingLogger.log(Level.FINE,"articlereferenceofthecorrection");>//Toprintthecorrectionformula(theprivatestaticString)>OptionManagement.meltingLogger.log(Level.FINE, correctionFormula);>[...]>}M4)Incaseofsodiumcorrections,"_youcanusethemethodpublicstaticcomputes->NaEquivalent(environment)hoftheHelperclassinmeltingpackagetoconv٠ertthesodium>concentration}entered~bytheuserintoasodiumequivalent}concentrationwhichtakges>intoaccounttheothercationsenteredbytheusers8.21?y?>doubleNaEq=Helper.computesNaEquivalent(environment); >7.2YNewsodiumequiIvalencef3ormula>1)hCreateanewclass(inthemelting.ionCorrection.sodiumEquivalencepackage)which>implementsGtheG SodiumEquivalenceMethodinterfgaceG or,Rmifitisadapted,Rnwhiche٠xtends>thepSodiumEquivalentpclassinthemelting.ionCorrection.sodiumEquivalencepackage.>IfeyoujustimplementdtheSodiumEquivalenceMethodeinterfgace,1youhav٠etoimplement>the public methodsdoublecomputeSodiumEquivalent(doubleNa,,$doubleMgg,double>K,doubleTs8ris,.doubledNTP)}andbooleanisApplicable(HashMapop->tions).>Therstisimportanttocomputeasodiumequivalencedependingontheionsentered>bytheusers8.Thesecondmethodisimportanttodenetheconditionsofapplicationof>thesodiumequivalentformula.MTheSodiumEquivalentisabaseimplementationforsodiumequivalencecomputa->tionIfyoue٠xtendSodiumEquivalent,|youhav٠etooverridethepublicmethodboolean>isApplicable(HashMapxYoptions)xXtodenetheconditionsofapplica->tionofthesodiumequivalence.EThepublicmethoddoublecomputeSodiumEquiva->lent(doubleNa,doubleMgg,doubleK,doubleTs8ris,doubledNTP)mhastobeimple->mentedtocomputethesodiumequivalence.M2),Re٠gister,thesodiumequivalencename,andtheclasswhichrepresentsitinthe>Re٠gisterMethodsAclassA(melting.congurationpackage).Ygouhav٠etoaddintothefunc->tionprivatevoidinitialiseNaEqMethods()ofRe٠gisterMethodsthisfollowingline:>privatevoidinitialiseNaEqMethods(){>[...]>NaEqMethod.put("sodiumEquivalence-Name",Class-Name.class);>}M3)ܺDon'tforgettoaddaprivatestaticStringinstancevariableinyourclass.+This>Stringbrepresentsbthecorrectionformulayouusedtocomputethesodiumequivalent>concentrationandmustbeprintedifthev٠erbosemodeisrequiredbytheusers8.>//CreateaprivatestaticStringwhichrepresentsthe>//sodiumequivalenceformula.22y?>privatestaticStringequivalenceFormula="formula"; >[...]>//Toprintthearticlereferenceofthesodiumequivalence>//formulaiftheverbosemodeisrequired.>OptionManagement.meltingLogger.log(Level.FINE,"articlereferenceoftheformula");>//Toprintthecorrectionformula(theprivatestaticString)>OptionManagement.meltingLogger.log(Level.FINE,"equivalenceFormula);>[...]>}>7.3YNewDMSOandf3ormamidecorrȹections>1)CreateanewclasswhichimplementstheCorrectionMethodinterfgaceor,ifitis>adaptedforanewDMSOcorrection,qwhiche٠xtendstheDNgADMSOCorrectionsclass>inythezmelting.correctionMethodspackage.Ygoumustcreateyourclassinttheadapted>package:melting.otherCorrections.dmsoCorrectionspackageifitisaDMSOcorrec->tionKorJmelting.otherCorrections.formamideCorrectionspackageifitisaformamide>correction.>IfTxyoujustimplementtheCorrectionMethodinterfgace,]-youhav٠etoimplementthepub->licGmethodsHbooleanisApplicable(Environmentenvironment)andHThermoResultcor->rGectMeltingResults(Environment ]environment) ]Therstmethodisimportanttodene>the5conditions5ofapplicationofthecorrectionandthesecondisimportanttocorrect>thecomputedmeltingtemperature.>The|DNgADMSOCorrections|isabaseimplementationforDMSO{correctionsandis>focusedonDNgAsequences.8Ifyoue٠xtendDNADMSOCorrections,youhav٠etoover->ride7thepublic7methodbooleanisApplicable(Environmentenvironment)7ֺtodenethe>conditions>ofapplicationoftheDMSOcorrection.RThepublicmethodThermoResult>corrGectMeltingResults(Environmentgenvironment)ghastofbeimplementedtocompute>theDMSOcorrection.M2))ҺRe٠gister)thecorrectionnameandtheclasswhichrepresentsitintheRe٠gister->Methods class(melting.congurationpackage).xYgouhav٠etoaddinto oneofthesefunc->tions~ofRe٠gisterMethods~:privatevoidinitialiseDMSOCorrGectionMethod()orprivate>voidinitialiseF7ormamideCorrGectionMethod().thisfollowingline:23y?>/** >*initialisestheDMSOCorrectionMethodHashMapofthe>*RegisterMethodsobject.>*/>privatevoidinitialiseDMSOCorrectionMethod(){>[...]>DMSOCorrection.put("DMSOCorrection-Name",Class-Name.class);>}>/**>*initialisestheformamideCorrectionMethodHashMapofthe>*RegisterMethodsobject.>*/>privatevoidinitialiseFormamideCorrectionMethod(){>[...]>formamideCorrection.put("formamideCorrection-Name",Class-Name.class);>}M3)ܺDon'tforgettoaddaprivatestaticStringinstancevariableinyourclass.+This>Stringgrepresentshthecorrectionformulamustbeprintedifthev٠erbosemodeisrequired>bytheusers8.>//CreateaprivatestaticStringwhichrepresentsthe>//correctionformula.>privatestaticStringcorrectionFormula="formula";>[...]>//Toprintthearticlereferenceofthecorrection>//formulaiftheverbosemodeisrequired.>OptionManagement.meltingLogger.log(Level.FINE,"articlereferenceoftheformula");>//Toprintthecorrectionformula(theprivatestaticString)>OptionManagement.meltingLogger.log(Level.FINE,"correctionFormula);>[...]>}24ݠy?>8SHo$wtoaddnewionanddenaturingagentspeciesY>1)CreateanewmethodintheEnvironmentclassfromthemeltingpackage.This >methodxmustfgacilitatethexusageofthenewionordenaturingagentspeciesconcentra->tionintheprogram.͡>publicdoublegetNewSpecies(){>if(concentrations.containsKey("newSpecies-Name")){>returnconcentrations.get("newSpecies-Name");>}>return0;>}΍M2)#If$thenewspeciesconcentrationisa"requiredionconcentration",that's8stosay>the%-newspecies%,canbetheonlyonespeciesinthesolution(nootherionsareneces->sary),AWyouhav٠etochangethemethodprivatebooleanisRequirGedConcentr٠ations()in>theEnvironmentclass.>privatebooleanisRequiredConcentrations(){>doubleNa=0;>doubleMg=0;>doubleK=0;>doubleTris=0;>//Thenewspeciesmustbeinitialised>doubleNewSpecies=0;>if(concentrations.containsKey("Na")){>Na=concentrations.get("Na");>}>if(concentrations.containsKey("Mg")){>Mg=concentrations.get("Mg");>}>if(concentrations.containsKey("K")){>K=concentrations.get("K");>}>if(concentrations.containsKey("Tris")){>Tris=concentrations.get("Tris");>}>//Togettheconcentrationofthenewspecies>if(concentrations.containsKey("newSpecies")){>Tris=concentrations.get("newSpecies");>}25y? >//thenewspeciesconcentrationmustbestrictlypositive>if(Na>0||K>0||Mg>0||Tris>0||newSpecies>0){>returntrue;>}>returnfalse;>}MNowY,thefuturestepsdependontheidentityofthenewspeciesyouwganttoadd.>8.1YNewionspecies>MELTINGjisjcurrentlyusingthealgorithmjfromOwczarzyetal,o2008(seetheMELT->INGhdocumentation}forthe|completereference.)tocorrectthecomputedmeltingtem->peratureVdependingVontheionconcentrations. Thisalgorithmcantakgeintoaccountthe>eectofmono٠valentcationsandonedivalentcation:themagnesium.>1)Ifthenewionspeciescanbeinte٠gratedintothealgorithmofOwczarzyetal,`2008,>youRhav٠etochangethemethodpublicCorrGectionMethodggetIonCorrectionMethod>(Environmentenvironment)oftheRe٠gisterMethodsclassinthemelting.conguration>package.OOtherwise,you=mustreporttotheaggentsev٠enthoughtthenewspeciesisnotadenaturingagent.>publicCorrectionMethodgetIonCorrectionMethod (Environmentenvironment){>//Aspecificioncorrectionisrequiredbytheuser.>if(environment.getOptions().containsKey(OptionManagement.ionCorrection)){>[...]>}>//Nospecificioncorrectionisrequired,the>//algorithmfromOwczarzyetal,2008willnowbe>//used.Youhavetoincludeyournewionspecies>//here.>else{>//Ifitisanewmonovalentcation,youmustchange>//themonovalentconcentration.>doublemonovalent=environment.getNa()+environment.getK()+environment.getTris()/2+environment.getNewSpecies();26^y?>[...] >//Herearetheimportantvariableyoumayhaveto>//changetointegrateyournewionspecies(ifit>//isadivalentcationorotherionandyouknowa>//relationshipbetweenmagnesiumconcentrationand>//thisnewionspecies.)>doubleMg=environment.getMg()-environment.getDNTP();>doubleratio=Math.sqrt(Mg)/monovalent;>[...]>}>}M2)\If\youknowarelationshipbetweenyournewionspeciesandNa,cMg,cTgrisorK,>don'tforgettoaddyournewionspeciesinthedierentclassescomputingasodium>equivalenceWFinWEthemelting.ionCorrection.SodiumEquivalentWFpackage. Ygouwillhav٠eto>changethefollowingmethods:MIn7the7dierentclassesfromthemelting.ionCorrection.SodiumEquivalent7package.>publicdoublecomputeSodiumEquivalent(doubleNa,doubleMg,bdoubleK,doubleTris,doubledNTP,doublenewSpecies){>//ChangethebaseimplementationintheSodiumEquivalent>//classtoo.>doubleNaEq=super.getSodiumEquivalent(Na,Mg,K,Tris,dNTP,doublenewSpecies,parameter);>[...]>returnNaEq;>}MInhtheSodiumEquivalentMethodhinterfgacefromthemelting.methodInterfacespack->age.>publicdoublecomputeSodiumEquivalent(doubleNa,doubleMg,K,doubleTris,doubledNTP,doublenewSpecies);MIntheApproximativ٠eModeclassfromthemelting.approximativ٠eMethods>publicvoidsetUpVariables(HashMapoptions){27~y?>this.environment=newEnvironment(options); >if(isNaEqPossible()){>if(environment.getMg()>0||environment.getK()>0V||environment.getTris()>0V||environment.getNewSpecies()>0){>[...]>}>[...]>}>[...]>}MIntheHelperclassfromthemeltingpackage >publicstaticdoublecomputesNaEquivalent(Environment:environment){>doubleNaEq=environment.getNa()+environment.getK()+environment.getTris()/2+environment.getNewSpecies();>[...]>}>8.2YNewdenaturingagentspeciesorotherspecies>1)IIfIthenewspeciesisanionwhichcan'tbeincludedinthealgorithmfromOwczarzy>etal.2008orifitisanewdenaturingagent,'=youhav٠etocreateanewinstancevari->ableVofURe٠gisterMethodsinthemelting.cingurationpackage.OThenewprivatestatic>HashMapthenewspecies.>/**>*HasMapformamideCorrection:containsallthemethodsfor>*thenewspeciescorrection.>*/>privatestaticHashMap>newSpeciesCorrection=JnewHashMap>();M2)hYgouhav٠etocreateanewmethodinRegisterMethodstoinitialisethenewHasMap>:28֊y? >/**>*initialisesthenewSpeciesCorrectionMethodHashMapof>*theRegisterMethodsobject.>*/>privatevoidinitialiseNewSpeciesCorrectionMethod(){>[...]>newSpeciesCorrection.put("NewSpeciesCorrection-Name",ClassName.class);>}M3)Ygouhav٠etocreateanewoptiontogiv٠ethepossibilitytochangethecorrection>forthenewspecies.*(YgoumustaddanewpublicstaticnalStringintheOptionMan->agementclasstore٠gisterthenameofthenewoption.(melting.congurationpackage)>/**>*Optionnamefortochangethedefaultcorrectionforthe>*newspecies.>*/>publicstaticfinalStringnewSpeciesOption="Option-Name";M4)tChoosetadefgaultnewspeciescorrectionforeachtypeofh7ybridizationinthe>followingmethodsofOptionManagement:>/**>*initialisestheDNADefaultOptionsHashMapofthe>*OptionManagementobject.>*/>privatevoidinitialisesDNADefaultOptions(){>[...]>this.DNADefaultOptions.put(newSpeciesOption,"DNAdefaultCorrection-Name");>}>/**>*initialisestheRNADefaultOptionsHashMapofthe>*OptionManagementobject.>*/>privatevoidinitialiseRNADefaultOptions(){>[...]>this.RNADefaultOptions.put(newSpeciesOption,29 y?"RNAdefaultCorrection-Name"); >}>/**>*initialisesthehybridDefaultOptionsHashMapofthe>*OptionManagementobject.>*/>privatevoidinitialiseHybridDefaultOptions(){>[...]>this.hybridDefaultOptions.put(newSpeciesOption,"DNARNAdefaultCorrection-Name");>}>/**>*initialisesthemRNADefaultOptionsHashMapofthe>*OptionManagementobject.>*/>privatevoidinitialiseMRNADefaultOptions(){>[...]>this.mRNADefaultOptions.put(newSpeciesOption,"mRNAdefaultCorrection-Name");>}M5)#6Ygouhav٠etoregisterthe#7newoptionintheHashMaprGegisterEnvironmentOptions>ofR2OptionManagement. TYgoujusthav٠etoaddthefollowingR3lineintothemethodprivate>voidinitialiseRegisterEnvironmentOptions()ofOptionManagement:>/**>*InitialisestheregisterEnvironmentOptionsHashMapofthe>*OptionManagementobject.>*/>privatevoidinitialiseRegisterEnvironmentOptions(){>[...]>registerEnvironmentOptions.add(newSpeciesOption);>}30&y?M6)Ygouhav٠etoregisterthenewspeciesandthenewcorrectionsforitinRe٠gis- >terMethodsN^(melting.congurationN]package).Ygoumustaddthefollowinglinetothe>methodprivatevoidinitialiseOtherCorrGectionMethod():>/**>*initialisestheotherCorrectionMethodHashMapofthe>*RegisterMethodsobject.>*/>privatevoidinitialiseOtherCorrectionMethod(){>[...]>//createarelationshipbetweenthenewoptionand>//thecorrectionsregisteredforthenewspecies.>otherCorrection.put(OptionManagement.newSpeciesOption,newSpeciesCorrection);>}M7)'Ygouhav٠e(tocompletethemethodpublicThermoResultcomputeOtherMelting->CorrGections(Environment/environment)/ofRe٠gisterMethods.G$Thismethodisimportant>tocorrectthemeltingtemperatureifanotherionordenaturingagentspeciesarepresent>:>publicThermoResultcomputeOtherMeltingCorrections(Environmentdenvironment){>[...]D//CheckifthenewspeciesispresentintheenvironmentDif(environment.getNewSpecies()>0){>//Getthecorrectionassociatedwiththeoptionnameofthe>//newspecies.>CorrectionMethodnewSpeciesCorrection=>getCorrectionMethod(OptionManagement.newSpeciesCorrection,>environment.getOptions().get(OptionManagement.newSpeciesCorrection));>if(newSpeciesCorrection==null){>thrownewNoExistingMethodException("Thereisnoimplementednewspeciescorrection.");>}>elseif(newSpeciesCorrection.isApplicable(environment)){>environment.setResultV(newSpeciesCorrection.correctMeltingResults(environment));>}>else{31 8y?>thrownewMethodNotApplicableException("Thenewspeciescorrection PisnotapplicablewiththisenvironmentP(option"+OptionManagement.newSpeciesCorrection+").");>}>}M8)!Create!anewclassforthenewspeciescorrectionsasitise٠xplainedinthesection>Howtoaddne٠wcorrGectionsforNa,Mgg,K,Ts8ris,DMSOand/orformamide.!iR>9SHo$wtochangethedefaulttextitMeltingoptionsY>YgoufAcanfBchangethedefgaultte٠xtitMeltingoptionsintheOptionManagementclassfrom>themmelting.congurationnpackage. Therearedierentdefgaultoprionsforeachtypeof>h7ybridization.>/**D*initialisestheDNADefaultOptionsHashMapoftheD*OptionManagementobject.D*/>privatevoidinitialisesDNADefaultOptions(){>this.DNADefaultOptions.put(NNMethod,"san04");>this.DNADefaultOptions.put(singleMismatchMethod,"allsanpey");>this.DNADefaultOptions.put(tandemMismatchMethod,"allsanpey");>this.DNADefaultOptions.put(internalLoopMethod,"san04");>this.DNADefaultOptions.put(singleDanglingEndMethod,"bom00");>this.DNADefaultOptions.put(doubleDanglingEndMethod,"sugdna02");>this.DNADefaultOptions.put(singleBulgeLoopMethod,"tan04");>this.DNADefaultOptions.put(longDanglingEndMethod,"sugdna02");>this.DNADefaultOptions.put(longBulgeLoopMethod,"san04");>this.DNADefaultOptions.put(approximativeMode,"wetdna91");>this.DNADefaultOptions.put(DMSOCorrection,"ahs01");>this.DNADefaultOptions.put(formamideCorrection,"bla96");>this.DNADefaultOptions.put(inosineMethod,"san05");>this.DNADefaultOptions.put(hydroxyadenineMethod,"sug01");>this.DNADefaultOptions.put(azobenzeneMethod,"asa05");>this.DNADefaultOptions.put(lockedAcidMethod,"mct04");>this.DNADefaultOptions.put(NaEquivalentMethod,"ahs01");>}>/**D*initialisestheRNADefaultOptionsHashMapoftheD*OptionManagementobject.D*/32!y?>privatevoidinitialiseRNADefaultOptions(){ >this.RNADefaultOptions.put(NNMethod,"xia98");>this.RNADefaultOptions.put(singleMismatchMethod,"zno07");>this.RNADefaultOptions.put(wobbleBaseMethod,"tur99");>this.RNADefaultOptions.put(tandemMismatchMethod,"tur06");>this.RNADefaultOptions.put(internalLoopMethod,"tur06");>this.RNADefaultOptions.put(singleBulgeLoopMethod,"tur06");>this.RNADefaultOptions.put(longBulgeLoopMethod,"tur06");>this.RNADefaultOptions.put(CNGMethod,"bro05");>this.RNADefaultOptions.put(approximativeMode,"wetrna91");>this.RNADefaultOptions.put(inosineMethod,"zno07");>this.RNADefaultOptions.put(NaEquivalentMethod,"ahs01");>this.RNADefaultOptions.put(DMSOCorrection,"ahs01");>this.RNADefaultOptions.put(formamideCorrection,"bla96");>this.RNADefaultOptions.put(singleDanglingEndMethod,"ser08");>this.RNADefaultOptions.put(doubleDanglingEndMethod,"ser06");>this.RNADefaultOptions.put(longDanglingEndMethod,"sugrna02");>}>/**D*initialisesthehybridDefaultOptionsHashMapoftheD*OptionManagementobject.D*/>privatevoidinitialiseHybridDefaultOptions(){>this.hybridDefaultOptions.put(NNMethod,"sug95");>this.hybridDefaultOptions.put(approximativeMode,"Wetdnarna91");>this.hybridDefaultOptions.put(NaEquivalentMethod,"ahs01");>this.hybridDefaultOptions.put(DMSOCorrection,"ahs01");>this.hybridDefaultOptions.put(formamideCorrection,"bla96");>}>/**D*initialisesthemRNADefaultOptionsHashMapoftheD*OptionManagementobject.D*/>privatevoidinitialiseMRNADefaultOptions(){>this.mRNADefaultOptions.put(NNMethod,"tur06");>this.mRNADefaultOptions.put(NaEquivalentMethod,"ahs01");>this.mRNADefaultOptions.put(DMSOCorrection,"ahs01");>this.mRNADefaultOptions.put(formamideCorrection,"bla96");>}33"y?>10ZXMLFilesY>10.1_Generalinf3ormation>AlltheXMLlescontainingthethermodynamicparametersareintheDatafolders8.oIn >eachle,IputthedatasetofascienticarticleorIcollectedthecomplementarydata>setofsev٠eralarticles.>Ihav٠eusedthenamedataforthemainnodeofeachXMLle.Thenameofadata>subnodeischoosendependingonthestructureandthemodelthe٠yaremadefors8.[Ygou>canHseeGthedierente٠xistingsubnodeande٠xistingattributesinthefollowingsection.>The~enthalpgy}andentropyvalueare}incal/molandareputascharacterofthesubsubn->odesenthalpgyandentropyY.(seethefollowinge٠xample)>>n-7900.0-22.2VVn-8400.0-22.4VV[...]\100.0-2.8nn0.0-1.4n>MEachenthalpgyandentropyvaluearestockedintoaThermodynamicsobject.ck(see>theJavadocfortheThermodynamicsclassfrommeltingpackage)>10.2_Listofexistingnodesandattrib“utes>10.2.1aPgarametersforperfectlymatchingstructures34#y?v̍=ͤ ff͟fdNodename ff Attributes͟ ffattributesvgalues D ff>ff+ fdͤ ff~fddata~ ffOGtype ff)crick&O ff ͟ ff;R ffst ffsingle-mismatch  ff͟ ff;R ffst fftandem-mismatch 0 ff͟ ff;R ffst fflong-mismatch ff͟ ff;R ffst ffymodied-nucleotides͟ ff͟ ff;R ffst ffrepeats! ff͟ ff;R ffst ff#single-bulge-loop H ff͟ ff;R ffst ff.long-bulge-loopT ff͟ ff;R ffst ff{;single-dangling-end` ff͟ ff;R ffst ffzIdouble-dangling-end\ ff͟ ff;R ffst ffFlong-dangling-end l ff͟ ff;R ffst ffGZwgobble!Y ffff+ y˳4=ͤ ff͟fdSubnodename ffAttributes͟ ff?attributesvgalues U ff>ffݞ<fdͤ ffRfdneighborQ ffTsequence P ffcrick's8spairXX/XX͟ ffffݞ<ͤ ffFlfdinitiation ff^Ltype ffnone-GC-P٠air„ ff ͟ ffJb ff ff{all-AT-pairs ff͟ ffJb ff ff-per-A/T:П ff͟ ffJb ff ffvperG/Cȟ ffffݞ<ͤ fffdterminal ff^Ltype ffper-A/U ff͟ ffJb ff ff-per-A/T:П ff͟ ffJb ff ff5-T/A!ğ ffffݞ<>10.2.2aPgarameters֭forstructurescontainingwobblebasepair,Xsinglemimsatch, atandemmismatchesorinter٠nalloop35$%y?32YL΍\2=ͤ ff͟fdSubnodename ffAttributes͟ ffattributesvgalues?ޟ ff>ffI-Nfdͤ ff۟fdmismatch ffTsequence P ff@crick's8spairXX/XX;V ff ͟ ffJb ff ffVYRR/RRYYMc ff͟ ffJb ff ffɿRYYY/YYRL՟ ff͟ ffJb ff ffɿYYR/RYYYL՟ ff͟ ffJb ff ffcWYRYY/RYRMpm ff͟ ffJb ff ff'RRYY/YYRM= ff͟ ffJb ff_"dsizei ffX(numberofnucleotides).  ff͟ ffJb ff^Ltype ff>initiationPS ff͟ ffJb ff ffrst-non-canonical-pair3 ff͟ ffJb ff^loop ffv1x2[ ff͟ ffJb ff ff_1xn-n>2Rt ff͟ ffJb ff ffv2x3[ ff͟ ffJb ff ffiothers-non-2x2Dvٟ ff͟ ffJb ff ffv1x1[ ff͟ ffJb ffXvclosing 1 ffݠG/CZݟ ff͟ ffJb ff ffݠC/GZݟ ff͟ ffJb ff ffZ_U/AZgu ff͟ ffJb ff ffZ_A/UZgu ff͟ ffJb ff ffՒnot-G/CR͟ ffffI-Nfdͤ fffdclosure ff^Ltype ffg/per-A/URtE ff͟ ffJb ff ffg/per-G/URtE ffffI-Nfdͤ ffFfdasymetry ff ffH ffffI-Nͤ ffjfdpenalty ff^Ltype ffG/G-adjacent-AA-or-nonCanonicalPyrimidine͟ ff ͟ ffJb ff ff"0AG-GA-UU-adjacent-UU-CU-CC-AA/F ffffI-Nͤ fffjfdparameters ffTsequence P ffZ_A/AZgu ff ͟ ffJb ff ffZ_G/GZgu ff͟ ffJb ff ffZ_U/UZgu ffffI-N36%4y?>10.2.3aPgarametersforstructurescontainingbulgeloop]܍gLˍ=ͤ ff͟fdSubnodename ffAttributes͟ ffcattributesvgaluesp ff>ffӟfdͤ ffS&fdbulgeS% ff_"dsizei ffX(numberofnucleotides)͟ ff ͟ ffJb ffTsequence P ff4trinucleotideXXX/XXX !J ff͟ ffJb ff^Ltype ffinitiation( ffffӟfdͤ fffdclosure ff^Ltype ffper-A/U*% ff͟ ffJb ff ffper-G/U*% ffffӎ$P>10.2.4aPgarametersforstructurescontainingspecicnucleicacidsaB˳4=ͤ ff͟fdSubnodename ffAttributes͟ ffԣattributesvgalues ff>fffdͤ fffdmodied ffTsequence P ffXXX/XXorXXXX/XX͟ ff ͟ ffJb ff^Ltype ff/ trans-<  ff͟ ffJb ff ffPJc٠ys0]` ff͟ ffJb ff^Lsens ffgR34th ff͟ ffJb ff ffgR54th fffffdͤ fffdclosure ff^Ltype ffWper-A/U&e ff͟ ffJb ff ffWper-G/U&e fffffdͤ fffdterminal ff^Ltype ffIper-I/U(W ffff펎>10.2.5aPgarametersforstructurescontainingCNGrepeats9v=ͤ ff͟fdSubnodename ffAttributes͟ ffAattributesvgaluesN ff>ffI͟fdͤ ffǡfdCNG ffTsequence P ffCNGpatternXXX͟ ff ͟ ffJb ffXrepeats zݟ ff 2to7 . ffffI͎37&gy?>10.2.6aPgarametersforstructurescontainingdanglingendE|=ͤ ff͟fdSubnodename ffAttributes͟ ff[attributesvgalues6h ff>ff6rfdͤ ffպfddangling ffTsequence P ffdanglingendXX/X,XXX/XorXXXX/X͟ ff ͟ ffJb ff^Lsens ff5W, ff͟ ffJb ff ff3W, ffff6r&uύ>10.3_whattochangeify3ouaddnewsubnodesornewattrib“utes>The current Handlerclassesinthepackagemelting.handlerscanmanagethistypeof >nodehierarch7y:ă>>>xx[...]xx.x>xx[...]xx.x>V[...]>>xx[...]xx.x>xx[...]xx.x>>M1)UYgouVhav٠etoregisteryourVnewattributeintheDataHandlerclassinthemelt->ing.handlerspackage.6YgouneedtochangethemethodpublicvoidendElement(String>uri,NzStringBlocalNameg,Stringname)tobuildthematchingkge٠yBinthedictionnarywhich>willcontainthethermodynamicparameters:>@Override>publicvoidendElement(Stringuri,StringlocalName,Stringname)>throwsSAXException{>if(subHandler!=null){>subHandler.endElement(uri,localName,name);>if(subHandler.hasCompletedNode()){>ThermoHandlerhandler=(ThermoHandler)subHandler;>Stringkey=name;>if(handler.getAttribut().containsKey("type")){>key+=handler.getAttribut().get("type");>}38''y?>[...] >//Addyournewattributehere>if(handler.getAttribut().containsKey("newAttribute-Name")){>key+="subnode-Name"+handler.getAttribut().get("newAttribute-Name");>}>[...]>}MThekdictionnaryjkge٠yforeachthermodynamicparametermostlyhasthefollowing>syntax,MSubnode-nameAttribute1Value1Attribute2Value2Mbutitcanbedierentforsomeattributes.(seethemethodindetails)>2)+Ygou,hav٠etocreate(orchange)amethodintheDataCollectclassfromthemelting>packagetomoreeasilygetthethermodynamicparametersyouneed.Seethee٠xample>below:>/**>*togettheThermodynamicsobjectcontainingtheparameters>*forthebasepair(base1,base2)nexttothemismatching>*basepair.>*@paramstringbase1:fromthesequence(5'3')>*@paramstringbase2:fromthecomplementarysequence(3'5')>*@returnThermodynamicsobjectcontainingtheparametersfor>*thebasepair(base1,base2)nexttothemismatchingbasepair.>*/>publicThermodynamicsgetClosureValue(Stringbase1,Stringbase2){>Thermodynamicss=data.get("closure"+"per-"+base1+"/"+base2);>returns;>}>//Yourmethodcanbesimilartothefollowingmethod>publicThermodynamicsgetNewThermodynamicParameter1(arg-1,...,arg-n){>Thermodynamicss=data.get("node-name"+"attribute-1"+value-1+[...]+"attribute-n"+value-n);>returns;>}39(/Ay?>11ZHo$wtochangethedefaultioncorrectionsY>YgoucanchangethedefgaultioncorrectionsinthemethodpublicCorrGectionMethod >ggetIonCorrGectionMethod*/(Environment*0environment)*/of*0theclassRe٠gisterMethodfrom>themelting.congurationpackage.406;y8P(#, ptmb8t" pcrr8t!ϯ8 ptmri8t ptmrc8t, ptmb8t,ff ptmb8t pcrr8t?| ptmr8tG ptmrc8t?|G ptmr8t?| ptmr8t !", cmsy107MELTING5.2.0/doc/DeveloppersGuide.tex0000644000175000017500000016654112371207646016632 0ustar marinemarine\documentclass{article} \usepackage[latin1]{inputenc} \usepackage[T1]{fontenc} \usepackage{times} \usepackage{alltt} \usepackage[final]{graphicx} \begin{document} \title{\textsc{melting} - development guide} \author{Marine Dumousseau \and Nicolas Le Nov\`ere \\ \texttt{lenov@ebi.ac.uk}} \date{August 2009} \maketitle \newpage \tableofcontents \newpage \section{Introduction} This document describes the general layout of the code and can help the developpers to quickly add new models, corrections into the program. The API is documented in the Javadoc.If you want to see the details about the different models and corrections and the program usages, you can read the \textsc{melting} documentation. \section{Package layout} \begin{itemize} \item \textit{examples} \\ This package contains all the main classes to test the program. \begin{itemize} \item \textit{test} \\ It contains all the experimental Data and sequences to test the program. \end{itemize} \item \textit{melting} \\ This package contains the general classes used by most classes of the program. It also contains the main class which runs \textsc{melting}. This package also contains the CompatibleMain class which allow the user to use MELTING 5 with the MELTING 4 option syntax (except for the option '-q') \begin{itemize} \item \textit{approximativeMethods} \\ It contains all the classes which implement an approximative formula to compute the melting temperature. \item \textit{configuration} \\ It contains all the classes which register the option, models and corrections names. It contains the classes which manage the default options and which map the models and correction names with the matching classes. \item \textit{correctionMethods} \\ It regroups some of the base implementations for ion or denaturing agent corrections. \item \textit{exceptions} \\ It contains all the exceptions used in the program. \item \textit{handlers} \\ It contains all the Handler classes necessary to parse the XML files. \item \textit{ionCorrection} \\ \begin{itemize} \item \textit{magnesiumCorrections} \\ It contains all the classes which implement a magnesium correction. \item \textit{mixedNaMgCorrections} \\ It contains all the classes which implement a mixed sodium, magnesium correction. \item \textit{sodiumCorrections} \\ It contains all the classes which implement a sodium correction. \item \textit{sodiumEquivalence} \\ It contains all the classes which implement a formula to compute a sodium-equivalent concentration. \end{itemize} \item \textit{methodInterfaces} \\ It contains all the interfaces. \item \textit{nearestNeighborModel} \\ It contains the class which uses a Nearest-Neighbor approach to compute the enthalpy, entropy and melting temperature. \item \textit{otherCorrections} \\ \begin{itemize} \item \textit{dmsoCorrections} \\ It contains all the classes which implement a DMSO correction. \item \textit{formamideCorrections} \\ It contains all the classes which implement a formamide correction. \end{itemize} \item \textit{patternModels} \\ It contains the base implementation of each thermodynamic model. \begin{itemize} \item \textit{cngPatterns} \\ It contains the class which implements a thermodynamic model for CNG repetitions computation. \item \textit{cricksPair} \\ It contains the classes which implement a thermodynamic model for Crick's pairs computation. \item \textit{InternalLoops} \\ It contains the classes which implement a thermodynamic model for internal loop computation. \item \textit{longBulge} \\ It contains the classes which implement a thermodynamic model for long bulge loop computation. \item \textit{longDanglingEnds} \\ It contains the classes which implement a thermodynamic model for long dangling end computation. \item \textit{secondDanglingEnds} \\ It contains the classes which implement a thermodynamic model for two adjacent dangling end computation. \item \textit{singleBulge} \\ It contains the classes which implement a thermodynamic model for single bulge loop computation. \item \textit{singleDanglingEnds} \\ It contains the classes which implement a thermodynamic model for single dangling end computation. \item \textit{singleMismatch} \\ It contains the classes which implement a thermodynamic model for single mismatch computation. \item \textit{specificAcids} \\ It contains the classes which implement a thermodynamic model for specific or modified nucleic acids computation. \item \textit{tandemMismatches} \\ It contains the classes which implement a thermodynamic model for tandem mismatches computation. \item \textit{wobble} \\ It contains the classes which implement a thermodynamic model for inosine and GU base pair computation. \end{itemize} \item \textit{sequences} \\ It contains the classes which allow to represent nucleic acids and sequences and analyze them. \end{itemize} \end{itemize} \section{How to add new approximative formulas} \textbf{1)} Creates a new class which implements the MeltingComputationMethod interface or which extends the ApproximativeMode class in the melting.approximativeMethods package. \\ \\ The ApproximativeMode class already implements the public functions \textit{RegisterMethods getRegister()} and \textit{void setUpVariables(HashMap options)} of the MeltingComputationMethod interface. This last method is useful to compute an equivalent sodium concentration if other cations than sodium are entered by the user. \\ \\ If you extend the ApproximativeMode class, you just need to implement the public functions \textit{ThermoResult computesThermodynamics()} and \textit{boolean isApplicable()} of the MeltingComputationMethod interface. These methods are respectively important to compute the melting temperature with the approximative formula and to define the conditions of application of this formula. (read the Javadoc for further information). You also can override the different ApproximativeMode methods.\\ \\ If you don't extend the ApproximativeMode class, you have to implement all the MeltingComputationMethod methods. (\textit{RegisterMethods getRegister()}, \textit{void setUpVariables(HashMap options)}, \textit{ThermoResult computesThermodynamics()} and \textit{boolean isApplicable()}).\\ \\ Don't forget to add a private static String as instance variable of the class. This String must represent the approximative formula and must be printed when the verbose mode is required by the user (see the following example). \begin{verbatim} // Create a private static String which represents the // approximative formula private static String temperatureFormula = "formula"; [...] public ThermoResult computesThermodynamics(){ // To print the article reference of the approximative // formula if the verbose mode is required. OptionManagement.meltingLogger.log(Level.FINE, "from Ahsen et al. (2001)"); // To print the approximative formula (the private // static String) OptionManagement.meltingLogger.log(Level.FINE, temperatureFormula); [...] } \end{verbatim} \textbf{2)} Register the approximative formula name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add in the function \textit{private void initialiseApproximativeMethods()} of RegisterMethods this following line : \begin{verbatim} private void initialiseApproximativeMethods(){ [...] // To map the formula name to the class which // implements it. approximativeMethod.put("formula-Name", ClassName.class); } \end{verbatim} \section{How to add new thermodynamic model} \textbf{1)} Creates a new class which implements the PatternComputationMethod interface or which extends the PatternComputation class in the melting.patternModels package. \\ \\ If the structure computed by the new class is already registered by the program, you can create your class in the appropriate package (cngPatterns, cricksPair, InternalLoops, longBulge, longDanglingEnds, secondDanglingEnds, singleBulge, singleDanglingEnds, singleMismatch, specificAcids, tandemMismatches or wobble).\\ \\ The PatternComputation class contains all the base implementations of each PatternComputationMethod method except for this function : \textit{boolean isApplicable(Environment environment, int pos1, int pos2)}.\\ \\ You have to implement this method to compute the enthalpy and entropy of a motif in the duplex. You also have to override the function \textit{boolean isApplicable(Environment environment, int pos1,int pos2)} to define the conditions of application of the new thermodynamic model. \\ \\ \textbf{2)} Always register the new model in the RegisterMethod class in the melting.configuration package. Depending on which structure in the duplex your new model computes, you will have to add one of these following lines : \begin{itemize} \item \textit{New model for Crick's pairs computation} \begin{verbatim} private void initialiseCricksMethods(){ [...] // To map the model name to the class which // implements it. cricksMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for single mismatch computation} \begin{verbatim} private void initialiseSingleMismatchMethods(){ [...] // To map the model name to the class which implements it. singleMismatchMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for tandem mismatches computation} \begin{verbatim} private void initialiseTandemMismatchMethods(){ [...] // To map the model name to the class which // implements it. tandemMismatchMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for GU base pairs computation} \begin{verbatim} private void initialiseWobbleMismatchMethods(){ [...] // To map the model name to the class which // implements it. wobbleMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for internal loop computation} \begin{verbatim} private void initialiseInternalLoopMethods(){ [...] // To map the model name to the class which // implements it. internalLoopMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for single bulge loop computation} \begin{verbatim} private void initialiseSingleBulgeLoopMethods(){ [...] // To map the model name to the class which // implements it. singleBulgeLoopMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for long bulge loop computation} \begin{verbatim} private void initialiseLongBulgeLoopMethods(){ [...] // To map the model name to the class which // implements it. longBulgeLoopMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for single dangling end computation} \begin{verbatim} private void initialiseSingleDanglingEndMethods(){ [...] // To map the model name to the class which // implements it. singleDanglingEndMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for double dangling end computation} \begin{verbatim} private void initialiseDoubleDanglingEndMethods(){ [...] // To map the model name to the class which // implements it. doubleDanglingEndMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for long dangling end computation} \begin{verbatim} private void initialiseLongDanglingEndMethods(){ [...] // To map the model name to the class which // implements it. longDanglingEndMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for CNG repeats computation} \begin{verbatim} private void initialiseCNGRepeatsMethods(){ [...] // To map the model name to the class which // implements it. CNGRepeatsMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for inosine computation} \begin{verbatim} private void initialiseInosineMethods(){ [...] // To map the model name to the class // which implements it. inosineMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for azobenzene computation} \begin{verbatim} private void initialiseAzobenzeneMethods(){ [...] // To map the model name to the class // which implements it. azobenzeneMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for locked nucleic acid computation} \begin{verbatim} private void initialiseLockedAcidMethods(){ [...] // To map the model name to the class which // implements it. lockedAcidMethod.put("model-Name", ClassName.class); } \end{verbatim} \item \textit{New model for hydroxyadenosine computation} \begin{verbatim} private void initialiseHydroxyadenosineMethods(){ [...] // To map the model name to the class which // implements it. hydroxyadenosineMethod.put("model-Name", ClassName.class); } \end{verbatim} \end{itemize} \textbf{3)} Create a \textit{public static String defaultFileName} as instance variable of the class. It represents the name of the XML file containing the thermodynamic parameters for this model. You must print it if the user requires the verbose mode. You can create another \textit{public static String} which contains the thermodynamic formula of the model and print it during the verbose mode.\\ \\ For each message you want to print during the verbose mode, you must write this line : \textit{OptionManagement.meltingLogger.log(Level.FINE, "message to print");} \\ \\ \textbf{4)} You always must override or implement this function : \textit{void initialiseFileName(String methodName)}. It is necessary to write that the new class can use the thermodynamic parameters of its default File or use the thermodynamic parameters of another file required by the user. \begin{verbatim} @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; // The public static String // of this class. } } \end{verbatim} Some base implementations have been written for some non specific thermodynamic models, maybe your new class can extend one of the following base implementations. (but you always have to do the steps 1 to 4) \subsubsection{Thermodynamic model for Crick's pairs computation} If it is possible, you directly can create a new class which extends the CricksNNMethod class. (melting.patternModels.cricksPair) \\ \\ The CrickNNMethod class already implements the following public functions of the PatternComputationMethod interface.: \textit{ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result)}, \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)}, and \textit{ThermoResult computesHybridizationInitiation(Environment environment)}. \\ \\ A CricksNNMethod can compute the enthalpy and entropy of a perfectly matching structure by adding the thermodynamic parameters of each Crick's base pair. The implemented function \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)} can determine if a thermodynamic parameter for one of the Crick's pair is missing. Finally, the implemented function \textit{ThermoResult computesHybridizationInitiation(Environment environment)} is the base implementation of the hybridization initiation computation and the symetry correction for self complementary sequences.\\ \\ If the hybridization initiation can be computed with the function \textit{public ThermoResult computesHybridizationInitiation(Environment environment)} of one of the following classes : DecomposedInitiation or GlobalInitiation, you directly can create a new class which extends DecomposedInitiation or GlobalInitiation. \subsubsection{Thermodynamic model for single bulge loop computation} If it is possible, you directly can create a new class which extends the GlobalSingleBuleLoop class (melting.patternModels.singleBulge).\\ \\ The GlobalSingleBuleLoop class already implements the following public functions of the PatternComputationMethod interface.: \textit{ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result)}, and \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)}. \\ \\ A GlobalSingleBuleLoop can compute the enthalpy and entropy of a single bulge loop by adding the thermodynamic parameters for the trinucleotide containing the single bulge loop. The implemented function \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)} can determine if a thermodynamic parameter for the trinucleotide containing the single bulge loop is missing. \\ \\ Finally, the implemented function \textit{int[] correctPositions(int pos1, int pos2, int duplexLength)} is necessary to take into account the adjacent base pairs of the single bulge loop. \subsubsection{Thermodynamic model for inosine computation} If it is possible, you directly can create a new class which extends the InosineNNMethod class (melting.patternModels.wobble). \\ \\ The InosineNNMethod class already implements the following public functions of the PatternComputationMethod interface.: \textit{ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result)}, and \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)}. \\ \\ An InosineNNMethod can compute the enthalpy and entropy of a Crick's pair containing an inosine base by adding the thermodynamic parameters for each Crick's pair containing an inosine base. The implemented function \textit{isMissingParameters(NucleotidSequences sequences, int pos1, int pos2)} can determine if a thermodynamic parameter for one of the Crick's pair containing an inosine base is missing. \\ \\ Finally, the implemented function \textit{int[] correctPositions(int pos1, int pos2, int duplexLength)} is necessary to take into account the adjacent base pairs of the base pair containing the inosine. \section{How to create a new duplex structure} \textbf{1)} Create a new package with the name of the structure. \\ \\ \textbf{2)} Create a new instance variable \textit{private static HashMap> newStructureMethod} of the class RegisterMethods in the melting.configuration package. \begin{verbatim} /** * HasMap newStructureMethod : contains all the methods * for the new structure computation. */ private static HashMap> newStructureMethod = new HashMap>(); \end{verbatim} \textbf{3)} Create a new method in the RegisterMethod class to initialise the \textit{> newStructureMethod} you created. It must contains all the relationships between the new model names and the matching implemented class: \begin{verbatim} private void initialisenewStructureMethods(){ newStructureMethod.put("model1-Name", classModel1-Name.class); newStructureMethod.put("model2-Name", classModel2-Name.class); newStructureMethod.put("model3-Name", classModel3-Name.class); [...] } \end{verbatim} \textbf{4)} Call this method in the constructor of RegisterMethod : \begin{verbatim} public RegisterMethods(){ [...] initialisenewStructureMethods(); } \end{verbatim} \textbf{5)} Create a new \textit{public static final String} as instance variable of the OptionManagement class in the melting.configuration package. This String represents the new option name you choose to change the default model used to compute the new structure. \begin{verbatim} /** * Option name to choose another method to compute the * new structure. */ public static final String newStructureOption-Name = "option-name"; \end{verbatim} \textbf{6)} Fix the default model name to use for each type of hybridization. You have to add the following lines into the following methods of OptionManagement : \begin{verbatim} /** * initialises the DNADefaultOptions HashMap of the * OptionManagement object. */ private void initialisesDNADefaultOptions() { [...] this.DNADefaultOptions.put(newStructureOption-Name, "DNA-defaultModel-Name"); } /** * initialises the RNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseRNADefaultOptions() { [...] this.RNADefaultOptions.put(newStructureOption-Name, "RNA-defaultModel-Name"); } /** * initialises the hybridDefaultOptions HashMap of the * OptionManagement object. */ private void initialiseHybridDefaultOptions() { [...] this.hybridDefaultOptions.put(newStructureOption-Name, "DNA/RNA-defaultModel-Name"); } /** * initialises the mRNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseMRNADefaultOptions() { [...] this.mRNADefaultOptions.put(newStructureOption-Name, "mRNA-defaultModel-Name"); } \end{verbatim} \textbf{7)} Register the new option in the HashMap \textit{registerPatternModels} of OptionManagement. You just have to add this following line into the method \textit{private void initialiseRegisterPatternModels()} of OptionManagement : \begin{verbatim} /** * Initialises the registerPatternModels HashMap of the OptionManagement object. */ private void initialiseRegisterPatternModels(){ [...] registerPatternModels.add(newStructureOption-Name); } \end{verbatim} \textbf{8)} Add in the method \textit{private void initialisePatternModels()} of RegsiterMethods the following line to register the new structure. \begin{verbatim} private void initialisePatternModels(){ [...] // It creates a relationship between the option name // for the new structure and the HashMap containing // the models and the class which can compute the new // structure. PatternModel.put(OptionManagement.newStructureMethod, newStructureMethod); \end{verbatim} \textbf{9)} Add a new method in the NucleotiSequences class in the melting.sequences package to be abble to recognize if a structure between two positions in the duplex matches the new structure you created. \begin{verbatim} // new method to recognize the new structure in the duplex public boolean isNewStructure(int pos1, int pos2){ [if the subsequences between the positions pos1 and pos2 in the duplex match the new structure, you must return true.] } \end{verbatim} \textbf{10)} Create a new \textit{private PatternComputationMethod} instance variable in the NearestNeighborMode class in the melting.nearestNeighborMode package. This new instance represents an object PatternComputationMethod which is a new instance of one of your implemented class which can compute the new structure. \begin{verbatim} /** * PatternComputationMethod newStructureMethod : represents * the model for new structure computation. */ private PatternComputationMethod newStructureMethod; \end{verbatim} \textbf{11)} Create a new method in the NearestNeighborMode class to initialise the PatternComputationMethod newStructureMethod : \begin{verbatim} private void initialiseNewStructureMethod(){ // Get the option name (public static final instance // variable of OptionManagement) which allows to change // the model to compute the new structure. String optionName = OptionManagement.newStructureOption-Name; // Get the model name (model name) which allows to change // the model to compute the new structure and initialise the // PatternComputationMethod newStructureMethod. String methodName = this.environment.getOptions().get(optionName); this.newStructureMethod = initialiseMethod(optionName, methodName); } \end{verbatim} \textbf{12)} If the new structure you added contains perfectly matching base pairs, maybe you have to change the method \textit{private int [] getPositionsPattern(int pos1)} of the NearestNeighborMode class.\\ \\ This method defines the positions of a structure in the duplex (a perfectly matching structure or a structure composed of non perfectly matching base pairs or composed of modified nucleic acid(s)). \\ \\ If you need the adjacent base pairs to the non perfectly matching base pair or the modified nucleic acid, you can add a method which corrects the positions of the structure in the duplex, in the class computing the new structure. (see the following example and the Javadoc) \begin{verbatim} private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } \end{verbatim} \textbf{13)} Change the method \textit{private PatternComputationMethod getAppropriatePatternModel(int [] positions)} of NearestNeighborMode to add your new structure initialisation. \begin{verbatim} // Method to get the adapted PatternComputationMethod to // compute the structure defined at the positions int [] // positions. private PatternComputationMethod getAppropriatePatternModel (int [] positions){ // if the new structure is always a terminal structure, you // can change the method here. if (positions[0] == 0 || positions[1] == environment.getSequences().getDuplexLength() - 1){ [...] // call the NucleotidSequences method to recognize the identity // of the new structure else if (environment.getSequences().isNewStructure(positions[0], positions[1])){ if (this.newStructureMethod == null){ initialiseNewStructureMethod(); // initialise the //PatternComputationMethod // newStructureMethod } return this.newStructureMethod; } } // if the structure is not always a terminal structure, you can // change the method here. [...] // call the NucleotidSequences method to recognize the identity // of the new structure else if (environment.getSequences().isNewStructure(positions[0], positions[1])){ if (this.newStructureMethod == null){ initialiseNewStructureMethod(); // initialise the //PatternComputationMethod // newStructureMethod } return this.newStructureMethod; } [...] } \end{verbatim} \textbf{14)} Create the new class(es) representing your model(s) for the new structure as it is explained in the section \textit{How to add new thermodynamic model}. \section{How to add new nucleic acids} \textbf{1)} Add the name to the new nucleic acid in the SpecificAcidNames enum in the melting.sequences package : \begin{verbatim} public enum SpecificAcidNames { inosine, lockedNucleicAcid, hydroxyadenine, azobenzene, newNucleicAcidName } \end{verbatim} \textbf{2)} Register the new nucleic acid syntax in the ArrayList \textit{existingNucleicAcids} of BasePair in the melting.sequences package. You just have to add the following line into the method \textit{public static void initialiseNucleicAcidList()} of BasePair : \begin{verbatim} /** * initialises the ArrayList existingNucleicAcids of the * BasePair class. */ public static void initialiseNucleicAcidList(){ [...] // You have to choose a syntax (String representation) // of the new nucleic acid in the String sequence. // It is this syntax which will be recognized by the // program when it analyzes the sequences. existingNucleicAcids.add("newAcid-syntax"); } \end{verbatim} \textbf{3)} Create a relationship between the nucleic acid syntax in the ArrayList \textit{existingNucleicAcids} of BasePair and the nucleic acid name registered in the SpecificAcidNames enum. You have to add the following line into the method \textit{public static void initialiseModifiedAcidHashmap()} of NucleotidSequences in the melting.sequences package : \begin{verbatim} /** * initialises the HasMap modifiedAcidNames of the * NucleotiSequences class. */ public static void initialiseModifiedAcidHashmap(){ [...] modifiedAcidNames.put("newAcid-syntax", SpecificAcidNames.newNucleicAcidName); } \end{verbatim} \textbf{4)} Create a new class to manage the computation of the new nucleic acid as it is explained in the section \textit{How to add new thermodynamic model}. (a new nucleic acid is considered as a new structure in the computation of the enthalpy and entropy of the Crick's pair containing the new nucleic acid.) \section{How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide} \subsection{New ion correction} \textbf{1)} Create a new class which implements the CorrectionMethod interface or, if it is adapted, which extends the EntropyCorrection class in the melting.correctionMethods package. \\ \\ The class must be created in the adapted package : melting.ionCorrection.magnesiumCorrection if it is a new magnesium correction, melting.ionCorrection.mixedNaMgCorrection if it is a new mixed monovalent correction, magnesium correction or melting.ionCorrection.sodiumCorrection if it is a new sodium correction.\\ \\ If you just implement the CorrectionMethod interface, you have to implement the public methods \textit{boolean isApplicable(Environment environment)} and \textit{ThermoResult correctMeltingResults(Environment environment)} The first method is important to define the conditions of application of the ion correction and the second is important to correct the computed melting temperature.\\ \\ The EntropyCorrection is a base implementation for ion corrections which directly correct the computed entropy and then compute te melting temperature. If you extend EntropyCorrection, you have to override the public method \textit{boolean isApplicable(Environment environment)} to define the conditions of application of the ion correction.\\ \\ The public method \textit{ThermoResult correctMeltingResults(Environment environment)} is already implemented by EntropyCorrection but you have to override the method \textit{protected double correctEntropy(Environment environment)} to correct the computed entropy.\\ \\ \textbf{2)} Register the ion correction name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into the function \textit{private void initialiseIonCorrectionMethod()} of RegisterMethods this following line : \begin{verbatim} private void initialiseIonCorrectionMethod(){ [...] ionCorrection.put("sodiumCorrection-Name", Class-Name.class); } \end{verbatim} \textbf{3)} Don't forget to add a \textit{private static String} instance variable in your class. This String represents the correction formula you applied to the computed melting temperature or the computed entropy and must be printed if the verbose mode is required by the user. \begin{verbatim} // Create a private static String which represents the // correction formula private static String correctionFormula = "formula"; [...] // To print the article reference of the correction // formula if the verbose mode is required. OptionManagement.meltingLogger.log(Level.FINE, "article reference of the correction"); // To print the correction formula (the private static String) OptionManagement.meltingLogger.log(Level.FINE, correctionFormula); [...] } \end{verbatim} \textbf{4)} In case of sodium corrections, you can use the method \textit{public static computesNaEquivalent(environment)} of the Helper class in melting package to convert the sodium concentration entered by the user into a sodium equivalent concentration which takes into account the other cations entered by the user. \begin{verbatim} double NaEq = Helper.computesNaEquivalent(environment); \end{verbatim} \subsection{New sodium equivalence formula} \textbf{1)} Create a new class (in the melting.ionCorrection.sodiumEquivalence package) which implements the SodiumEquivalenceMethod interface or, if it is adapted, which extends the SodiumEquivalent class in the melting.ionCorrection.sodiumEquivalence package. \\ \\ If you just implement the SodiumEquivalenceMethod interface, you have to implement the public methods \textit{double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP)} and \textit{boolean isApplicable(HashMap options)}. \\ \\ The first is important to compute a sodium equivalence depending on the ions entered by the user. The second method is important to define the conditions of application of the sodium equivalent formula.\\ \\ The SodiumEquivalent is a base implementation for sodium equivalence computation If you extend SodiumEquivalent, you have to override the public method \textit{boolean isApplicable(HashMap options)} to define the conditions of application of the sodium equivalence. The public method \textit{double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP)} has to be implemented to compute the sodium equivalence.\\ \\ \textbf{2)} Register the sodium equivalence name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into the function \textit{private void initialiseNaEqMethods()} of RegisterMethods this following line : \begin{verbatim} private void initialiseNaEqMethods(){ [...] NaEqMethod.put("sodiumEquivalence-Name", Class-Name.class); } \end{verbatim} \textbf{3)} Don't forget to add a \textit{private static String} instance variable in your class. This String represents the correction formula you used to compute the sodium equivalent concentration and must be printed if the verbose mode is required by the user. \begin{verbatim} // Create a private static String which represents the // sodium equivalence formula. private static String equivalenceFormula = "formula"; [...] // To print the article reference of the sodium equivalence // formula if the verbose mode is required. OptionManagement.meltingLogger.log(Level.FINE, "article reference of the formula"); // To print the correction formula (the private static String) OptionManagement.meltingLogger.log(Level.FINE, equivalenceFormula); [...] } \end{verbatim} \subsection{New DMSO and formamide corrections} \textbf{1)} Create a new class which implements the CorrectionMethod interface or, if it is adapted for a new DMSO correction, which extends the DNADMSOCorrections class in the melting.correctionMethods package. You must create your class int the adapted package : melting.otherCorrections.dmsoCorrections package if it is a DMSO correction or melting.otherCorrections.formamideCorrections package if it is a formamide correction.\\ \\ If you just implement the CorrectionMethod interface, you have to implement the public methods \textit{boolean isApplicable(Environment environment)} and \textit{ThermoResult correctMeltingResults(Environment environment)} The first method is important to define the conditions of application of the correction and the second is important to correct the computed melting temperature.\\ \\ The DNADMSOCorrections is a base implementation for DMSO corrections and is focused on DNA sequences. If you extend DNADMSOCorrections, you have to override the public method \textit{boolean isApplicable(Environment environment)} to define the conditions of application of the DMSO correction. The public method \textit{ThermoResult correctMeltingResults(Environment environment)} has to be implemented to compute the DMSO correction.\\ \\ \textbf{2)} Register the correction name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into one of these functions of RegisterMethods : \textit{private void initialiseDMSOCorrectionMethod()} or \textit{private void initialiseFormamideCorrectionMethod()}. this following line : \begin{verbatim} /** * initialises the DMSOCorrectionMethod HashMap of the * RegisterMethods object. */ private void initialiseDMSOCorrectionMethod(){ [...] DMSOCorrection.put("DMSOCorrection-Name", Class-Name.class); } /** * initialises the formamideCorrectionMethod HashMap of the * RegisterMethods object. */ private void initialiseFormamideCorrectionMethod(){ [...] formamideCorrection.put("formamideCorrection-Name", Class-Name.class); } \end{verbatim} \textbf{3)} Don't forget to add a \textit{private static String} instance variable in your class. This String represents the correction formula must be printed if the verbose mode is required by the user. \begin{verbatim} // Create a private static String which represents the // correction formula. private static String correctionFormula = "formula"; [...] // To print the article reference of the correction // formula if the verbose mode is required. OptionManagement.meltingLogger.log(Level.FINE, "article reference of the formula"); // To print the correction formula (the private static String) OptionManagement.meltingLogger.log(Level.FINE, correctionFormula); [...] } \end{verbatim} \section{How to add new ion and denaturing agent species} \textbf{1)} Create a new method in the Environment class from the melting package. This method must facilitate the usage of the new ion or denaturing agent species concentration in the program. \begin{verbatim} public double getNewSpecies() { if (concentrations.containsKey("newSpecies-Name")){ return concentrations.get("newSpecies-Name"); } return 0; } \end{verbatim} \textbf{2)} If the new species concentration is a "required ion concentration", that's to say the new species can be the only one species in the solution (no other ions are necessary), you have to change the method \textit{private boolean isRequiredConcentrations()} in the Environment class. \begin{verbatim} private boolean isRequiredConcentrations(){ double Na = 0; double Mg = 0; double K = 0; double Tris = 0; // The new species must be initialised double NewSpecies = 0; if (concentrations.containsKey("Na")){ Na = concentrations.get("Na"); } if (concentrations.containsKey("Mg")){ Mg = concentrations.get("Mg"); } if (concentrations.containsKey("K")){ K = concentrations.get("K"); } if (concentrations.containsKey("Tris")){ Tris = concentrations.get("Tris"); } // To get the concentration of the new species if (concentrations.containsKey("newSpecies")){ Tris = concentrations.get("newSpecies"); } // the new species concentration must be strictly positive if (Na > 0 || K > 0 || Mg > 0 || Tris > 0 || newSpecies > 0){ return true; } return false; } \end{verbatim} Now, the future steps depend on the identity of the new species you want to add. \subsection{New ion species} MELTING is currently using the algorithm from Owczarzy et al, 2008 (see the MELTING documentation for the complete reference.)to correct the computed melting temperature depending on the ion concentrations. This algorithm can take into account the effect of monovalent cations and one divalent cation : the magnesium.\\ \\ \textbf{1)} If the new ion species can be integrated into the algorithm of Owczarzy et al, 2008, you have to change the method \textit{public CorrectionMethod getIonCorrectionMethod (Environment environment)} of the RegisterMethods class in the melting.configuration package. Otherwise, you must report to the following section for \textit{new denaturing agents} even thought the new species is not a denaturing agent. \begin{verbatim} public CorrectionMethod getIonCorrectionMethod (Environment environment){ // A specific ion correction is required by the user. if (environment.getOptions().containsKey (OptionManagement.ionCorrection)){ [...] } // No specific ion correction is required, the // algorithm from Owczarzy et al, 2008 will now be // used. You have to include your new ion species // here. else{ // If it is a new monovalent cation, you must change // the monovalent concentration. double monovalent = environment.getNa() + environment.getK() + environment.getTris() / 2 + environment.getNewSpecies(); [...] // Here are the important variable you may have to // change to integrate your new ion species (if it // is a divalent cation or other ion and you know a // relationship between magnesium concentration and // this new ion species.) double Mg = environment.getMg() - environment.getDNTP(); double ratio = Math.sqrt(Mg) / monovalent; [...] } } \end{verbatim} \textbf{2)} If you know a relationship between your new ion species and Na, Mg, Tris or K, don't forget to add your new ion species in the different classes computing a sodium equivalence in the melting.ionCorrection.SodiumEquivalent package. You will have to change the following methods : In the different classes from the melting.ionCorrection.SodiumEquivalent package. \begin{verbatim} public double computeSodiumEquivalent(double Na, double Mg, double K,double Tris, double dNTP, double newSpecies) { // Change the base implementation in the SodiumEquivalent // class too. double NaEq = super.getSodiumEquivalent(Na, Mg, K, Tris, dNTP, double newSpecies, parameter); [...] return NaEq; } \end{verbatim} In the SodiumEquivalentMethod interface from the melting.methodInterfaces package. \begin{verbatim} public double computeSodiumEquivalent(double Na, double Mg, K, double Tris, double dNTP, double newSpecies); \end{verbatim} In the ApproximativeMode class from the melting.approximativeMethods \begin{verbatim} public void setUpVariables(HashMap options) { this.environment = new Environment(options); if (isNaEqPossible()){ if (environment.getMg() > 0 || environment.getK() > 0 || environment.getTris() > 0 || environment.getNewSpecies() > 0){ [...] } [...] } [...] } \end{verbatim} In the Helper class from the melting package \begin{verbatim} public static double computesNaEquivalent(Environment environment){ double NaEq = environment.getNa() + environment.getK() + environment.getTris() / 2 + environment.getNewSpecies(); [...] } \end{verbatim} \subsection{New denaturing agent species or other species} \textbf{1)} If the new species is an ion which can't be included in the algorithm from Owczarzy et al. 2008 or if it is a new denaturing agent, you have to create a new instance variable of RegisterMethods in the melting.cinfiguration package. The new \textit{private static HashMap>} register all the corrections for the new species. \begin{verbatim} /** * HasMap formamideCorrection : contains all the methods for * the new species correction. */ private static HashMap> newSpeciesCorrection = new HashMap>(); \end{verbatim} \textbf{2)} You have to create a new method in RegisterMethods to initialise the new HasMap : \begin{verbatim} /** * initialises the newSpeciesCorrectionMethod HashMap of * the RegisterMethods object. */ private void initialiseNewSpeciesCorrectionMethod(){ [...] newSpeciesCorrection.put("NewSpeciesCorrection-Name", ClassName.class); } \end{verbatim} \textbf{3)} You have to create a new option to give the possibility to change the correction for the new species. You must add a new \textit{public static final String} in the OptionManagement class to register the name of the new option. (melting.configuration package) \begin{verbatim} /** * Option name for to change the default correction for the * new species. */ public static final String newSpeciesOption = "Option-Name"; \end{verbatim} \textbf{4)} Choose a default new species correction for each type of hybridization in the following methods of OptionManagement : \begin{verbatim} /** * initialises the DNADefaultOptions HashMap of the * OptionManagement object. */ private void initialisesDNADefaultOptions() { [...] this.DNADefaultOptions.put(newSpeciesOption, "DNAdefaultCorrection-Name"); } /** * initialises the RNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseRNADefaultOptions() { [...] this.RNADefaultOptions.put(newSpeciesOption, "RNAdefaultCorrection-Name"); } /** * initialises the hybridDefaultOptions HashMap of the * OptionManagement object. */ private void initialiseHybridDefaultOptions() { [...] this.hybridDefaultOptions.put(newSpeciesOption, "DNARNAdefaultCorrection-Name"); } /** * initialises the mRNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseMRNADefaultOptions() { [...] this.mRNADefaultOptions.put(newSpeciesOption, "mRNAdefaultCorrection-Name"); } \end{verbatim} \textbf{5)} You have to register the new option in the HashMap \textit{registerEnvironmentOptions} of OptionManagement. You just have to add the following line into the method \textit{private void initialiseRegisterEnvironmentOptions()} of OptionManagement : \begin{verbatim} /** * Initialises the registerEnvironmentOptions HashMap of the * OptionManagement object. */ private void initialiseRegisterEnvironmentOptions(){ [...] registerEnvironmentOptions.add(newSpeciesOption); } \end{verbatim} \textbf{6)} You have to register the new species and the new corrections for it in RegisterMethods (melting.configuration package). You must add the following line to the method \textit{private void initialiseOtherCorrectionMethod()} : \begin{verbatim} /** * initialises the otherCorrectionMethod HashMap of the * RegisterMethods object. */ private void initialiseOtherCorrectionMethod(){ [...] // create a relationship between the new option and //the corrections registered for the new species. otherCorrection.put(OptionManagement.newSpeciesOption, newSpeciesCorrection); } \end{verbatim} \textbf{7)} You have to complete the method \textit{public ThermoResult computeOtherMeltingCorrections(Environment environment)} of RegisterMethods. This method is important to correct the melting temperature if another ion or denaturing agent species are present : \begin{verbatim} public ThermoResult computeOtherMeltingCorrections(Environment environment){ [...] // Check if the new species is present in the environment if (environment.getNewSpecies() > 0){ // Get the correction associated with the option name of the // new species. CorrectionMethod newSpeciesCorrection = getCorrectionMethod(OptionManagement.newSpeciesCorrection, environment.getOptions().get(OptionManagement.newSpeciesCorrection)); if (newSpeciesCorrection == null){ throw new NoExistingMethodException("There is no implemented new species correction."); } else if (newSpeciesCorrection.isApplicable(environment)){ environment.setResult (newSpeciesCorrection.correctMeltingResults(environment)); } else { throw new MethodNotApplicableException("The new species correction is not applicable with this environment (option " + OptionManagement.newSpeciesCorrection + ")."); } } \end{verbatim} \textbf{8)} Create a new class for the new species corrections as it is explained in the section \textit{How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide}. \section{How to change the default textit{Melting} options} You can change the default textit{Melting} options in the OptionManagement class from the melting.configuration package. There are different default oprions for each type of hybridization. \begin{verbatim} /** * initialises the DNADefaultOptions HashMap of the * OptionManagement object. */ private void initialisesDNADefaultOptions() { this.DNADefaultOptions.put(NNMethod, "san04"); this.DNADefaultOptions.put(singleMismatchMethod, "allsanpey"); this.DNADefaultOptions.put(tandemMismatchMethod, "allsanpey"); this.DNADefaultOptions.put(internalLoopMethod, "san04"); this.DNADefaultOptions.put(singleDanglingEndMethod, "bom00"); this.DNADefaultOptions.put(doubleDanglingEndMethod, "sugdna02"); this.DNADefaultOptions.put(singleBulgeLoopMethod, "tan04"); this.DNADefaultOptions.put(longDanglingEndMethod, "sugdna02"); this.DNADefaultOptions.put(longBulgeLoopMethod, "san04"); this.DNADefaultOptions.put(approximativeMode, "wetdna91"); this.DNADefaultOptions.put(DMSOCorrection, "ahs01"); this.DNADefaultOptions.put(formamideCorrection, "bla96"); this.DNADefaultOptions.put(inosineMethod, "san05"); this.DNADefaultOptions.put(hydroxyadenineMethod, "sug01"); this.DNADefaultOptions.put(azobenzeneMethod, "asa05"); this.DNADefaultOptions.put(lockedAcidMethod, "mct04"); this.DNADefaultOptions.put(NaEquivalentMethod, "ahs01"); } /** * initialises the RNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseRNADefaultOptions() { this.RNADefaultOptions.put(NNMethod, "xia98"); this.RNADefaultOptions.put(singleMismatchMethod, "zno07"); this.RNADefaultOptions.put(wobbleBaseMethod, "tur99"); this.RNADefaultOptions.put(tandemMismatchMethod, "tur06"); this.RNADefaultOptions.put(internalLoopMethod, "tur06"); this.RNADefaultOptions.put(singleBulgeLoopMethod, "tur06"); this.RNADefaultOptions.put(longBulgeLoopMethod, "tur06"); this.RNADefaultOptions.put(CNGMethod, "bro05"); this.RNADefaultOptions.put(approximativeMode, "wetrna91"); this.RNADefaultOptions.put(inosineMethod, "zno07"); this.RNADefaultOptions.put(NaEquivalentMethod, "ahs01"); this.RNADefaultOptions.put(DMSOCorrection, "ahs01"); this.RNADefaultOptions.put(formamideCorrection, "bla96"); this.RNADefaultOptions.put(singleDanglingEndMethod, "ser08"); this.RNADefaultOptions.put(doubleDanglingEndMethod, "ser06"); this.RNADefaultOptions.put(longDanglingEndMethod, "sugrna02"); } /** * initialises the hybridDefaultOptions HashMap of the * OptionManagement object. */ private void initialiseHybridDefaultOptions() { this.hybridDefaultOptions.put(NNMethod, "sug95"); this.hybridDefaultOptions.put(approximativeMode, "Wetdnarna91"); this.hybridDefaultOptions.put(NaEquivalentMethod, "ahs01"); this.hybridDefaultOptions.put(DMSOCorrection, "ahs01"); this.hybridDefaultOptions.put(formamideCorrection, "bla96"); } /** * initialises the mRNADefaultOptions HashMap of the * OptionManagement object. */ private void initialiseMRNADefaultOptions() { this.mRNADefaultOptions.put(NNMethod, "tur06"); this.mRNADefaultOptions.put(NaEquivalentMethod, "ahs01"); this.mRNADefaultOptions.put(DMSOCorrection, "ahs01"); this.mRNADefaultOptions.put(formamideCorrection, "bla96"); } \end{verbatim} \section{XML Files} \subsection{General information} All the XML files containing the thermodynamic parameters are in the Data folder. In each file, I put the data set of a scientific article or I collected the complementary data set of several articles. \\ \\ I have used the name \textit{data} for the main node of each XML file. The name of a \textit{data} subnode is choosen depending on the structure and the model they are made for. You can see the different existing subnode and existing attributes in the following section. The enthalpy and entropy value are in cal/mol and are put as character of the subsubnodes enthalpy and entropy. (see the following example) \begin{verbatim} -7900.0 -22.2 -8400.0 -22.4 [...] 100.0 -2.8 0.0 -1.4 \end{verbatim} Each enthalpy and entropy value are stocked into a Thermodynamics object. (see the Javadoc for the Thermodynamics class from melting package) \subsection{List of existing nodes and attributes} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Node name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline data & type & crick \\ & & single-mismatch \\ & & tandem-mismatch \\ & & long-mismatch \\ & & modified-nucleotides \\ & & repeats \\ & & single-bulge-loop \\ & & long-bulge-loop \\ & & single-dangling-end \\ & & double-dangling-end \\ & & long-dangling-end \\ & & wobble \\ \hline \end{tabular} \end{table} \subsubsection{Parameters for perfectly matching structures} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline neighbor & sequence & crick's pair XX/XX \\ \hline initiation & type & one-GC-Pair \\ & & all-AT-pairs \\ & & per-A/T \\ & & perG/C \\ \hline terminal & type & per-A/U \\ & & per-A/T \\ & & 5-T/A \\ \hline \end{tabular} \end{table} \pagebreak \subsubsection{Parameters for structures containing wobble base pair, single mimsatch, tandem mismatches or internal loop} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline mismatch & sequence & crick's pair XX/XX \\ & & YRR/RRY \\ & & RYY/YYR \\ & & YYR/RYY \\ & & YRY/RYR \\ & & RRY/YYR \\ & size & X (number of nucleotides) \\ & type & initiation \\ & & first-non-canonical-pair \\ & loop & 1x2 \\ & & 1xn-n>2 \\ & & 2x3 \\ & & others-non-2x2 \\ & & 1x1 \\ & closing & G/C \\ & & C/G \\ & & U/A \\ & & A/U \\ & & not-G/C \\ \hline closure & type & per-A/U \\ & & per-G/U \\ \hline asymetry & & \\ \hline penalty & type & G/G-adjacent-AA-or-nonCanonicalPyrimidine \\ & & AG-GA-UU-adjacent-UU-CU-CC-AA \\ \hline parameters & sequence & A/A \\ & & G/G \\ & & U/U \\ \hline \end{tabular} \end{table} \clearpage \subsubsection{Parameters for structures containing bulge loop} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline bulge & size & X (number of nucleotides) \\ & sequence & trinucleotide XXX/XXX \\ & type & initiation \\ \hline closure & type & per-A/U \\ & & per-G/U \\ \hline \end{tabular} \end{table} \subsubsection{Parameters for structures containing specific nucleic acids} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline modified & sequence & XXX/XX or XXXX/XX \\ & type & trans \\ & & cys \\ & sens & 3 \\ & & 5 \\ \hline closure & type & per-A/U \\ & & per-G/U \\ \hline terminal & type & per-I/U \\ \hline \end{tabular} \end{table} \subsubsection{Parameters for structures containing CNG repeats} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline CNG & sequence & CNG pattern XXX \\ & repeats & 2 to 7 \\ \hline \end{tabular} \end{table} \pagebreak \subsubsection{Parameters for structures containing dangling end} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{Subnode name} & \textbf{Attributes} & \textbf{attributes values} \\ \hline dangling & sequence & dangling end XX/X, XXX/X or XXXX/X \\ & sens & 5 \\ & & 3 \\ \hline \end{tabular} \end{table} \subsection{what to change if you add new subnodes or new attributes} The current Handler classes in the package melting.handlers can manage this type of node hierarchy : \begin{verbatim} xx[...]xx.x xx[...]xx.x [...] xx[...]xx.x xx[...]xx.x \end{verbatim} \textbf{1)} You have to register your new attribute in the DataHandler class in the melting.handlers package. You need to change the method \textit{public void endElement(String uri, String localName, String name)} to build the matching key in the dictionnary which will contain the thermodynamic parameters : \begin{verbatim} @Override public void endElement(String uri, String localName, String name) throws SAXException { if (subHandler != null) { subHandler.endElement(uri, localName, name); if (subHandler.hasCompletedNode()) { ThermoHandler handler = (ThermoHandler) subHandler; String key = name; if (handler.getAttribut().containsKey("type")) { key += handler.getAttribut().get("type"); } [...] // Add your new attribute here if (handler.getAttribut().containsKey("newAttribute-Name")) { key += "subnode-Name" + handler.getAttribut().get("newAttribute-Name"); } [...] } \end{verbatim} The dictionnary key for each thermodynamic parameter mostly has the following syntax, \textit{Subnode-nameAttribute1Value1Attribute2Value2} but it can be different for some attributes. (see the method in details)\\ \\ \textbf{2)} You have to create (or change) a method in the DataCollect class from the melting package to more easily get the thermodynamic parameters you need. See the example below : \begin{verbatim} /** * to get the Thermodynamics object containing the parameters * for the base pair (base1, base2) next to the mismatching * base pair. * @param string base1 : from the sequence (5'3') * @param string base2 : from the complementary sequence (3'5') * @return Thermodynamics object containing the parameters for * the base pair (base1, base2) next to the mismatching base pair. */ public Thermodynamics getClosureValue(String base1, String base2){ Thermodynamics s = data.get("closure"+"per-"+base1 + "/" + base2); return s; } // Your method can be similar to the following method public Thermodynamics getNewThermodynamicParameter1(arg-1, ..., arg-n){ Thermodynamics s = data.get("node-name"+"attribute-1"+value-1 +[...]+"attribute-n"+value-n); return s; } \end{verbatim} \section{How to change the default ion corrections} You can change the default ion corrections in the method \textit{public CorrectionMethod getIonCorrectionMethod (Environment environment)} of the class RegisterMethod from the melting.configuration package. \end{document} MELTING5.2.0/doc/melting.tex0000644000175000017500000032154112371207646015014 0ustar marinemarine\documentclass{article} \usepackage[latin1]{inputenc} \usepackage[T1]{fontenc} \usepackage{mathptmx} \usepackage{url} \usepackage{amsmath} \usepackage{alltt} \usepackage[final]{graphicx} \begin{document} \title{\textsc{melting} - nearest-neighbor computation of nucleic acid hybridation} \author{Marine Dumousseau, William John Gowers \and Nicolas Le Nov\`ere \\ \texttt{n.lenovere@gmail.com}} \date{February 2014} \maketitle \newpage \tableofcontents \newpage \nocite{*} \section{Synopsis} The nearest-neighbor approach is based on the fact that the helix-coil transition works as a zipper. After an initial attachment, the hybridisation propagates laterally. The hybridization process depends on the adjacent nucleotides on each strand (the Crick's pairs). Two duplexes with the same base pairs could have different stabilities, and on the contrary, two duplexes with different sequences but identical sets of Crick's pairs will have the same thermodynamics properties (see Sugimoto et al. 1994). See Wetmur J.G (1991) and Santalucia (1998) for deep reviews on the nucleic acid hybridization and on the different set of nearest-neighbor parameters. \section{Description } \textsc{melting} computes, for a nucleic acid duplex, the enthalpy and the entropy of the helix-coil transition, and then its melting temperature. Four types of hybridisation are possible: DNA/DNA, DNA/RNA, RNA/RNA and 2-O-Methyl RNA/RNA. The program uses the method of nearest-neighbors. The set of thermodynamic parameters can be easely changed, for instance following an experimental breakthrough. Melting is a free program in both sense of the term. It comes with no cost and it is open-source. In addition it is coded in Java (1.5) and can be compiled on any operating system. If you use \textsc{melting}, please quote \begin{quote} Le Nov\`ere. \textsc{melting}, a free tool to compute the melting temperature of nucleic acid duplex. \emph{Bioinformatics}, 17: 1226-1227. \end{quote} \begin{quote} Dumousseau M, Rodriguez N, Juty N, Le Nov\`ere N. \textsc{MELTING}, a flexible platform to predict the melting temperatures of nucleic acids. \emph{BMC Bioinformatics}, 16;13:101, PMID: 22591039. \end{quote} \section{Usage} The options are treated sequentially. If there is a conflict between the value of two options, the latter normally erases the former.\\ \textbf{BE AWARE} : The option syntax of MELTING 5 is different from the one of MELTING 4. There is a space between the option name and the option value. New option names are available in MELTING 5 to change the default thermodynamic models and default corrections.\\ There is no interactive mode in MELTING 5 therefore the option '-q' doesn't exist anymore.\\ You can use the MELTING 4 option syntax, but it doesn't allow the user to change some of the thermodynamic models and corrections. In addition to that, the user can't enter a formamide or DMSO %. See the README file to choose the adapted executable.\\ The MELTING 4 option name '-x' is equivalent to the MELTING 5 option name '-am'. \\ There is no input file option in MELTING 5 (option '-I') but you can use this option for the compatible executable of MELTING 5.\\ The MELTING 4 option names '-N', '-t', '-k', 'G' are replaced by the single option '-E' in MELTING 5. \\ The MELTING 4 option names '-A', '-D', '-M' are respectively equivalent to '-nn', '-sinDE', '-sinMM' in MELTING 5. \\ The file names to write with the precedent option are replaced by thermodynamic model names (see below). \\ The MELTING 4 option name '-K' is replaced by '-ion' in MELTING 5. \\ \subsection{Information about MELTING} \begin{description} \item [\textbf{-h}]\mbox{}\\ Displays a short help and quit. \item [\textbf{-L}]\mbox{}\\ Prints the legal informations and quit. \item [\textbf{-V} ]\mbox{}\\ Displays the version number and quit. \item [\textbf{-p}]\mbox{}\\ Return the directory supposed to contain the sets of calorimetric parameters and quit. If the environment variable NN\_PATH is set, it is returned. Otherwise, the value defined by default during the compilation is returned. \end{description} \subsection{Mandatory options} \begin{description} \item [\textbf{-S} \textit{sequence} ]\mbox{}\\ Sequence of one strand of the nucleic acid duplex, entered 5' to 3'. \textbf{Important:} Uridine and thymidine are not considered as identical. The bases can be upper or lowercase. \item [\textbf{-C} \textit{complementary\_sequence}] \mbox{}\\ Enters the complementary sequence, from 3' to 5'. This option is mandatory if there are mismatches, inosine(s) or hydroxyadenine(s) between the two strands. If it is not used, the program will compute it as the complement of the sequence entered with the option \textbf{-S}. In case of self complementary sequences, The program can automatically detect the symmetry and deduce the complementary even though there is (are) dangling end(s) and it is not necessary to write the complementary sequence with the option \textbf{-C}. Uridine and thymidine are not considered as identical. The bases can be upper or lowercase. \item [\textbf{-E} \textit{ion1\_name=x.xxe-xx:ion2\_name=x.xxe-xx:agent1\_name=x.xxe-xx...}] \mbox{}\\ Enters the different ion (Na, Mg, Tris, K) or agent (dNTP, DMSO, formamide) concentrations. The effect of ions and denaturing agents on thermodynamic stability of nucleic acid duplexes is complex, and the correcting functions are at best rough approximations. All the concentrations must be positive numeric values and in M. There are some exceptions for the DMSO concentrations (in \%) and the formamide concentrations (in \% or M depending on the used correction method). Be aware, the $[\mbox{Tris}^+]$ is about half of the total tris buffer concentration. At least one cation concentration is mandatory, the other agents are optional. See the documentation for the concentration limits. It depends on the used correction. \item [\textbf{-P} \textit{x.xxe-xx}]\mbox{}\\ Concentration of the nucleic acid strand in excess. It must be a strict positive numeric value and it is mandatory. The oligomer concentration is in mol/L. \item [\textbf{-H} \textit{hybridisation\_type}]\mbox{}\\ Specifies the hybridisation type. Moreover this parameter determines the nature of the sequences entered by the user. Possible values are : \begin{itemize} \item [\textit{dnadna}] : DNA sequence (option \textbf{-S}) and DNA complementary sequence (option \textbf{-C}) \item [\textit{rnarna}] : RNA sequence (option \textbf{-S}) and RNA complementary sequence (option \textbf{-C}) \item [\textit{dnarna}] : DNA sequence (option \textbf{-S}) and RNA complementary sequence (option \textbf{-C}) \item [\textit{rnadna}] : RNA sequence (option \textbf{-S}) and DNA complementary sequence (option \textbf{-C}) \item [\textit{mrnarna}] : 2-o-methyl RNA sequence (option \textbf{-S}) and RNA complementary sequence (option \textbf{-C}) \item [\textit{mrnarna}] : RNA sequence (option \textbf{-S}) and 2-o-methyl RNA complementary sequence (option \textbf{-C}) \end{itemize} This option is mandatory to select the default equations and methods to use. \end{description} \subsection{General options} \begin{description} \item [\textbf{-T} \textit{xxx} ]\mbox{}\\ Size threshold before approximative computation. The nearest-neighbour approach will be used by default if the length of the sequence is inferior to this threshold, otherwise it is the approximative approach which will be used by default. \item [\textbf{-v}]\mbox{}\\ Activates the verbose mode, issuing a lot more information about the current run (try it once to see if you can get something interesting). \item [\textbf{-nnpath} \textit{folder\_pathway}]\mbox{}\\ Change the default pathway (Data) where to find the default calorimetric tables (thermodynamic parameters). The program will look for the file in a directory specified during the installation. However, if an environment variable NN\_PATH is defined, melting will search in this one first. \item [\textbf{-O} \textit{output\_file}]\mbox{}\\ The output is directed to this file instead of the standard output. The name of the file must be specified. \item [\textbf{-self}]\mbox{}\\ To precise that the sequence entered with the option \textbf{-S} is self complementary. No complementary sequence is mandatory. The program automatically can detect a self complementary sequence for perfect matching sequences or sequences with dangling ends. In these cases, the option \textbf{-self} is not necessary. Otherwise we need to precise that the sequences are self complementary with this option. examples: \begin{verbatim} Situation 1 : The sequence ATCGCGAT is self complementary. \end{verbatim} The option \textbf{-self} is not necessary because the program can automatically detect it. \begin{verbatim} Situation 2 : The sequence -TCGCGAT is self complementary with a single dangling end. \end{verbatim} The option \textbf{-self} is not necessary because the program can automatically detect it. \begin{verbatim} Situation 3 : If the sequence ATCCCGAT is self complementary with a single mismatch (C/C) \end{verbatim} The option \textbf{-self} is necessary to precise the self complementarity because the program can't detect it. \item [\textbf{-F} \textit{factor} ]\mbox{}\\ This is the correction factor used to modulate the effect of the nucleic acid concentration in the computation of the melting temperature. See section ALGORITHM for details. If the sequences are automatically recognized as self complementary sequences or if the option \textbf{-self} is used, the factor correction is automatically 1. Otherwise F is 4 if the both strands are present in equivalent amount and 1 if one strand is in excess. The default factor value is 4. \end{description} \subsection{Set of thermodynamic parameters and methods (models)} By default, the approximative mode is used for oligonucleotides longer than 60 bases (the default threshold value), otherwise the nearest neighbor model is used. \begin{description} \item [\textbf{-am} \textit{method\_name}]\mbox{}\\ Forces to use a specific approximative formula, based on G+C content. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{ahs01}] (from von Ahsen et al. 2001) \item [\textit{che93}] (from Marmur 1962,, Chester and al. 1993) \item [\textit{che93corr}] (from von Ahsen et al. 2001, Marmur 1962, Chester and al. 1993) \item [\textit{schdot}] (Marmur-Schildkraut-Doty formula) \item [\textit{owe69}] (from Owen et al. 1969) \item [\textit{san98}] (from Allawi and Santalucia. 1998) \item [\textit{wetdna91}] (from Wetmur 1991) (by default) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{wetrna91}] (from Wetmur 1991) (by default) \end{itemize} \textsc{DNA/RNA duplexes} \begin{itemize} \item [\textit{wetdnarna91}] (from Wetmur 1991) (by default) \end{itemize} If there is no formula name after the option \textbf{-am}, we will compute the melting temperature with the default approximative formula. This option has to be used with caution. Note that such a calcul is increasingly incorrect when the length of the duplex decreases. Moreover, it does not take into account nucleic acid concentration, which is a strong mistake. examples : \begin{verbatim} command line 1 : "-am" \end{verbatim} if you want to force the approximative approach with the default formula. \begin{verbatim} command line 2 : "-am ahs01" \end{verbatim} if you want to use the approximative formula from Ahsen et al. 2001. \item [\textbf{-nn} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{all97}] (from Allawi and Santalucia 1997) (by default) \item [\textit{bre86}] (from Breslauer et al. 1986) \item [\textit{san04}] (from Hicks and Santalucia 2004) \item [\textit{san96}] (from Santalucia et al. 1996) \item [\textit{sug96}] (from Sugimoto et al 1996) \item [\textit{tan04}] (from Tanaka et al. 2004) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{fre86}] (from Freier al. 1986) \item [\textit{xia98}] (from Xia et al. 1998) (by default) \end{itemize} \textsc{DNA/RNA duplexes} \begin{itemize} \item [\textit{sug95}] (from Sugimoto et al. 1995) (by default) \end{itemize} \textsc{mRNA/RNA duplexes} \begin{itemize} \item [\textit{tur06}] (from Kierzek et al. 2006) (by default) \end{itemize} If there is no formula name after the option \textbf{-nn}, we will compute the melting temperature with the default nearest neighbor model. Each nearest neighbor model uses a specific xml file containing the thermodynamic values. If you want to use another file, write the file name or the file pathway preceded by ':' (-nn [optionalname:optionalfile]). examples: \begin{verbatim} Command line 1 : "-nn" \end{verbatim} if you want to force the nearest neighbor computation with the default model. \begin{verbatim} Command line 2 : "-nn tan04" \end{verbatim} if you want to use the nearest neighbor model from Tanaka et al. 2004 with the thermodynamic parameters in the default xml file. \begin{verbatim} Command line 3 : "-nn tan04:fileName" \end{verbatim} if you want to use the nearest neighbor model from Tanaka et al. 2004 with the thermodynamic parameters in the file fileName. \begin{verbatim} Command line 4 : "-nn :fileName" \end{verbatim} if you want to use the default nearest neighbor model with the thermodynamic parameters in the file fileName. \item [\textbf{-sinMM} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of single mismatch to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{allsanpey}] (from Allawi, Santalucia and Peyret 1997, 1998 and 1999) (by default) \end{itemize} \textsc{DNA/RNA duplexes} \begin{itemize} \item [\textit{wat10}] (from Watkins et al. 2011) (by default) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{tur06}] (from Lu et al. 2006) \item [\textit{zno07}] (from Davis et al. 2007) (by default) \item [\textit{zno08}] (from Davis et al. 2008) \end{itemize} To change the file containing the thermodynamic parameters for single mismatch computation, the same syntax as the one for the \textbf{-nn} option is used. Single mismatches are not taken into account by the approximative mode. \item [\textbf{-GU} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of GU base pairs to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{RNA duplexes} \begin{itemize} \item [\textit{tur99}] (from Mathews et al. 1999) \item [\textit{ser12}] (from Serra et al. 2012) (by default) \end{itemize} To change the file containing the thermodynamic parameters for GU base pair computation, the same syntax as the one for the \textbf{-nn} option is used. GU base pairs are not taken into account by the approximative mode. \item [\textbf{-tanMM} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of tandem mismatches to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{allsanpey}] (from Allawi, Santalucia and Peyret 1997, 1998 and 1999) (by default) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{tur99}] (from Mathews et al. 1999) (by default) \end{itemize} To change the file containing the thermodynamic parameters for tandem mismatch computation, the same syntax as the one for the \textbf{-nn} option is used. Tandem mismatches are not taken into account by the approximative mode. Note that not all the mismatched Crick's pairs have been investigated. \item [\textbf{-intLP} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of internal loop to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{san04}] (from Hicks and Santalucia 2004) (by default) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{tur06}] (from Lu et al. 2006) (by default) \item [\textit{zno07}] (from Badhwar et al. 2007, only for 1x2 loop) \end{itemize} To change the file containing the thermodynamic parameters for internal loop computation, the same syntax as the one for the \textbf{-nn} option is used. Internal loops are not taken into account by the approximative mode. \item [\textbf{-sinDE} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of single dangling end to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{bom00}] (from Bommarito et al. 2000) (by default) \item [\textit{sugdna02}] (from Ohmichi et al. 2002, only for polyA dangling ends) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{sugrna02}] (from Ohmichi et al. 2002, only for polyA dangling ends) \item [\textit{ser08}] (from Miller et al. 2008) (by default) \end{itemize} To change the file containing the thermodynamic parameters for single dangling end computation, the same syntax as the one for the \textbf{-nn} option is used. Single dangling ends are not taken into account by the approximative mode. \item [\textbf{-secDE} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of double dangling end to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{sugdna02}] (from Ohmichi et al. 2002, only for polyA dangling ends) (by default) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{sugrna02}] (from Ohmichi et al. 2002, only for polyA dangling ends) \item [\textit{ser05}] (from O'toole et al. 2005) \item [\textit{ser06}] (from O'toole et al. 2006) (by default) \end{itemize} To change the file containing the thermodynamic parameters for double dangling end computation, the same syntax as the one for the \textbf{-nn} option is used. Double dangling ends are not taken into account by the approximative mode. \item [\textbf{-longDE} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of long dangling end to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{sugdna02}] (from Ohmichi et al. 2002, only for polyA dangling ends) (by default) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{sugrna02}] (from Ohmichi et al. 2002, only for polyA dangling ends) \end{itemize} To change the file containing the thermodynamic parameters for long dangling end computation, the same syntax as the one for the \textbf{-nn} option is used. Long dangling ends are not taken into account by the approximative mode. \item [\textbf{-sinBU} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of single bulge loop to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{san04}] (from Santalucia 2004) \item [\textit{tan04}] (from Tanaka et al. 2004) (by default) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{ser07}] (from Blose et al. 2007) \item [\textit{tur06}] (from Lu et al. 1999 and 2006) (by default) \end{itemize} To change the file containing the thermodynamic parameters for single bulge loop computation, the same syntax as the one for the \textbf{-nn} option is used. Single bulge loops are not taken into account by the approximative mode. \item [\textbf{-lonBU} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of long bulge loop to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{san04}] (from Hicks and Santalucia 2004) (by default) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{tur06}] (from Mathews et al. 1999 and Lu et al 2006) (by default) \end{itemize} To change the file containing the thermodynamic parameters for long bulge loop computation, the same syntax as the one for the \textbf{-nn} option is used. Long bulge loops are not taken into account by the approximative mode. \item [\textbf{-CNG} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of CNG repeats to the thermodynamic of helix-coil transition. N represents a single mismatch of type N/N. You can use one of the following : \textsc{RNA duplexes} \begin{itemize} \item [\textit{bro05}] (from Magdalena et al. 2005) (by default) \end{itemize} To change the file containing the thermodynamic parameters for CNG repeats computation, the same syntax as the one for the \textbf{-nn} option is used. CNG repeats are not taken into account by the approximative mode. Be aware : Melting can compute the contribution of CNG repeats to the thermodynamic of helix-coil transition for only 2 to 7 CNG repeats. \item [\textbf{-ino} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of inosine bases (I) to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{san05}] (from Watkins and Santalucia 2005) (by default) \end{itemize} \textsc{RNA duplexes} \begin{itemize} \item [\textit{zno07}] (from Wright et al. 2007, only IU base pairs) (by default) \end{itemize} To change the file containing the thermodynamic parameters for inosine bases computation, the same syntax as the one for the \textbf{-nn} option is used. Inosine bases (I) are not taken into account by the approximative mode. \item [\textbf{-ha} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of hydroxyadenine bases (A*) to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{sug01}] (from Kawakami et al. 2001) (by default) \end{itemize} To change the file containing the thermodynamic parameters for hydroxyadenine bases computation, the same syntax as the one for the \textbf{-nn} option is used. Hydroxyadenine bases (A*) are not taken into account by the approximative mode. \item [\textbf{-azo} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of azobenzenes (X\_T for trans azobenzenes and X\_C for cis azobenzenes) to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{asa05}] (from Asanuma et al. 2005)(by default) \end{itemize} To change the file containing the thermodynamic parameters for azobenzene computation, the same syntax as the one for the \textbf{-nn} option is used. Azobenzenes (X\_T for trans azobenzenes and X\_C for cis azobenzenes) are not taken into account by the approximative mode. \item [\textbf{-lck} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of single locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{mct04}] (from McTigue et al. 2004) \item [\textit{owc11}] (from Owczarzy et al. 2011) (by default) \end{itemize} To change the file containing the thermodynamic parameters for single locked nucleic acids computation, the same syntax as the one for the \textbf{-nn} option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode. \item [\textbf{-tanLck} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of consecutive locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{owc11}] (from Owczarzy et al. 2011) (by default) \end{itemize} To change the file containing the thermodynamic parameters for consecutive locked nucleic acids computation, the same syntax as the one for the \textbf{-nn} option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode. \item [\textbf{-sinMMLck} \textit{method\_name}]\mbox{}\\ Forces to use a specific nearest neighbor model to compute the contribution of single mismatch in consecutive locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{owc11}] (from Owczarzy et al. 2011) (by default) \end{itemize} To change the file containing the thermodynamic parameters for single mismatch in consecutive locked nucleic acids computation, the same syntax as the one for the \textbf{-nn} option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode. \item [\textbf{-ion} \textit{method\_name}]\mbox{}\\ Forces to use a specific ion correction. You can use one of the following corrections : \textbf{Sodium corrections} \textsc{DNA duplexes} \begin{itemize} \item [\textit{ahs01}] (from von Ahsen et al. 2001) \item [\textit{kam71}] (from Frank-Kamenetskii 2001) \item [\textit{owc1904}] (equation 19 from Owczarzy et al. 2004) \item [\textit{owc2004}] (equation 20 from Owczarzy et al. 2004) \item [\textit{owc2104}] (equation 21 from Owczarzy et al. 2004) \item [\textit{owc2204}] (equation 21 from Owczarzy et al. 2004) (by default) \item [\textit{san96}] (from Santalucia et al. 1996) \item [\textit{san04}] (from Santalucia et al. 1998, 2004) \item [\textit{schlif}] (from Schildkraut and Lifson 1965) \item [\textit{tanna06}] (from Tan et al. 2006) \item [\textit{wetdna91}] (from wetmur 1991) \end{itemize} \textsc{RNA duplexes or mRNA/RNA duplexes} \begin{itemize} \item [\textit{tanna07}] (from Tan et al. 2007) (by default) \item [\textit{wetrna91}] (from wetmur 1991) \end{itemize} \textsc{DNA/RNA duplexes} \begin{itemize} \item [\textit{wetdnarna91}] (from wetmur 1991) \end{itemize} \textbf{Magnesium corrections} \textsc{DNA duplexes} \begin{itemize} \item [\textit{owcmg08}] (from Owczarzy et al. 2008) (by default) \item [\textit{tanmg06}] (from Tan et al. 2006) \end{itemize} \textsc{RNA duplexes or mRNA/RNA duplexes} \begin{itemize} \item [\textit{tanmg07}] (from Tan et al. 2007) (by default) \end{itemize} \textbf{Mixed Na Mg corrections} \textsc{DNA duplexes} \begin{itemize} \item [\textit{owcmix08}] (from Owczarzy et al. 2008) (by default) \item [\textit{tanmix07}] (from Tan et al. 2007) \end{itemize} \textsc{RNA duplexes or mRNA/RNA duplexes} \begin{itemize} \item [\textit{tanmix07}] (from Tan et al. 2007) (by default) \end{itemize} The effect of ions on thermodynamic stability of nucleic acid duplexes is complex, and the correcting functions are at best rough approximations. By default, the program use the algorithm from Owczarzy et al 2008 : ratio = $[\mbox{Mg}^{0.5}]$ and monovalent = Na + Tris + K if monovalent = 0, a magnesium correction is used. if ratio < 0.22, a sodium correction is used. if 0.22 <= ratio < 6, a mixed Na Mg correction is used. if ratio >= 6, a magnesium correction is used. example : \begin{verbatim} Command line : "-ion owcmg08" \end{verbatim} if you want to force the use of the magnesium correction from Owczarzy et al 2008. This correction will be used independently of the cations present in the solution. \item [\textbf{-naeq} \textit{method\_name}]\mbox{}\\ Forces to use a specific ion correction which gives a sodium equivalent concentration if other cations are present. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{ahs01}] (from von Ahsen et al 2001) (by default) \item [\textit{mit96}] (from Mitsuhashi et al. 1996) \item [\textit{pey00}] (from Peyret 2000) \end{itemize} For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are other cations when an approximative approach is used, a sodium equivalence is automatically computed. The correcting functions are at best rough approximations. example : \begin{verbatim} Command line 1 : "-naeq ahs01" \end{verbatim} if you want to force the use of the sodium equivalence from Ahsen et al 2001. This sodium equivalence will be used in case of approximative approach. In case of nearest neighbor approach, the sodium equivalence will be used only if a sodium correction is selected by the user. \begin{verbatim} Command line 2 : "-naeq ahs01 -ion san04" \end{verbatim} it means that the sodium equivalence computed by the method ahs01 (from Ahsen et al 2001) will be combined with the sodium correction san04 (from Santalucia 2004). \item [\textbf{-DMSO} \textit{method\_name}]\mbox{}\\ Forces to use a specific DMSO correction (DMSO is always in \%). You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{ahs01}] (from von Ahsen et al 2001) (by default) \item [\textit{mus81}] (from Musielski et al. 1981) \item [\textit{cul76}] (from Cullen et al. 1976) \item [\textit{esc80}] (from Escara et al. 1980) \end{itemize} For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are DMSO when an approximative approach is used, a DMSO correction is automatically computed. The correcting functions are at best rough approximations. example : \begin{verbatim} Command line : "-DMSO ahs01" \end{verbatim} if you want to force the use of the DMSO correction from Ahsen et al 2001. This DMSO correction will be used if there is DMSO present in the solutions in case of nearest neighbor approach and approximative approach. \item [\textbf{-for} \textit{method\_name}]\mbox{}\\ Forces to use a specific formamide correction. You can use one of the following : \textsc{DNA duplexes} \begin{itemize} \item [\textit{bla96}] (from Blake 1996) with formamide concentration in mol/L (by default) \item [\textit{lincorr}] (linear correction) with a \% of formamide volume \end{itemize} For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are formamide when an approximative approach is used, a formamide correction is automatically computed. The correcting functions are at best rough approximations. example : \begin{verbatim} Command line : "-for lincorr" \end{verbatim} if you want to force the use of the linear formamide correction. This formamide correction will be used if there is formamide present in the solutions in case of nearest neighbor approach and approximative approach. \end{description} \section{Algorithm } \subsection{Thermodynamics of helix-coil transition of nucleic acid} The nearest-neighbor approach is based on the fact that the helix-coil transition works as a zipper. After an initial attachment, the hybridisation propagates laterally. This program first computes the hybridisation enthalpy and entropy for each structure in the duplex. (see later for the different possible structures recognized by Melting). If the sequences are self complementary, a symmetry correction will be added to the initiation energy. \begin{displaymath} \begin{array}[t]{ccc} \Delta{}H&=&\delta{}h_\mathrm{initiation}+\sum \delta{}h_\mathrm{structure}\\ \Delta{}S&=&\delta{}s_\mathrm{initiation}+\sum \delta{}s_\mathrm{structure} \end{array} \end{displaymath} \textbf{Example} : \textit{Sequence with a single mismatch} \begin{alltt} ATC\textbf{G}GCTA TAG\textbf{A}CGAT \end{alltt} \begin{displaymath} \begin{array}[t]{ccc} \Delta{}H&=&\delta{}h_\mathrm{initiation}+\delta{}h_\mathrm{structure1}+\delta{}h_\mathrm{structure2}+\delta{}h_\mathrm{structure3}\\ \Delta{}S&=&\delta{}s_\mathrm{initiation}+\delta{}s_\mathrm{structure1}+\delta{}s_\mathrm{structure2}+\delta{}s_\mathrm{structure3} \end{array} \end{displaymath} where : structure1 = perfectly matching sequences ATC/TAG structure2 = single mismatch G/A structure 3 = perfectly matching sequences GCTA/CGAT \subsubsection{Perfectly matching sequences} The hybridization process depends on the adjacent nucleotides on each strand (the Crick's pairs). Two duplexes with the same base pairs could have different stabilities, and on the contrary, two duplexes with different sequences but identical sets of Crick's pairs will have the same thermodynamics properties. This program first computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair. \begin{displaymath} \begin{array}[t]{ccc} \Delta{}h_\mathrm{perfectly-matching}&=&\sum \delta{}h_\mathrm{Crick's pair}\\ \Delta{}s_\mathrm{perfectly-matching}&=&\sum \delta{}s_\mathrm{Crick's pair} \end{array} \end{displaymath} The initiation computation is not the same for each following model. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{all97} & DNA & Allawi and SantaLucia (1997) \\ & & Biochemistry 36 : 10581-10594 \\ \hline bre86 & DNA & Breslauer et al. (1986) \\ & & Proc Natl Acad Sci USA 83 : 3746-3750 \\ \hline san04 & DNA & Santalucia and Hicks (2004) \\ & & Annu. Rev. Biophys. Biomol. Struct 33 : 415-440 \\ \hline san96 & DNA & SantaLucia et al.(1996) \\ & & Biochemistry 35 : 3555-3562 \\ \hline sug96 & DNA & Sugimoto et al. (1996)\\ & & Nuc Acids Res 24 : 4501-4505 \\ \hline tan04 & DNA & Tanaka et al (2004)\\ & & Biochemistry 43 : 7143-7150 \\ \hline fre86 & RNA & Freier et al (1986) \\ & & Proc Natl Acad Sci USA 83: 9373-9377 \\ \hline \textbf{xia98} & RNA & Xia et al (1998) \\ & & Biochemistry 37: 14719-14735 \\ \hline \textbf{sug95} & DNA/RNA & SantaLucia et al.(1996) \\ & & Biochemistry 35 : 3555-3562 \\ \hline \textbf{tur06} & mRNA/RNA & Kierzeck et al (2006) \\ & A sodium & Nucleic acids research 34: 3609-3614 \\ & correction (san04) & \\ & is automatically & \\ & applied to & \\ & the computed & \\ & entropy to & \\ & convert the & \\ & entropy (Na = 0.1M)&\\ & into the & \\ & entropy (Na=1M) & \\ \hline \end{tabular} \end{table} \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{AGCGA}} \choose \mbox{\texttt{TCGCT}}} = \Delta H {\mbox{\texttt{AG}} \choose \mbox{\texttt{TC}} } + \Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}} } + \Delta H {\mbox{\texttt{CG}} \choose \mbox{\texttt{GC}} } + \Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CT}} } \end{multline*} (The same computation is performed for $\Delta S$) \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNAPerfectlyMatching} \caption{Comparison of experimental and computed Tm for various sets of DNA nearest-neighbor parameters. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 4\cdot{}10^{-4}$~M} \end{figure} \begin{figure}[h!] \includegraphics[width=1\linewidth]{images/RNAPerfectlyMatching} \caption{Comparison of experimental and computed Tm for various sets of RNA nearest-neighbor parameters. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 2\cdot{}10^{-4}$~M} \end{figure} \begin{figure}[h!] \includegraphics[width=1\linewidth]{images/DNARNA} \caption{Comparison of experimental and computed Tm for various sets of DNA/RNA nearest-neighbor parameters. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \begin{figure}[h!] \includegraphics[width=1\linewidth]{images/mRNARNA} \caption{Comparison of experimental and computed Tm for various sets of 2-O-methyl RNA nearest-neighbor parameters. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \pagebreak \clearpage \subsubsection{Sequences composed of CNG repeats} If the sequence (sens 5'3') is a sequence of type \texttt{G(CNG)xC} where x is the number of CNG repeats in the sequence and N a unique nucleic acid which will get bound to itself, we can use specific experimental parameters to compute the enthalpy and entropy of the duplex formation. These parameters can be used only for sequences composed from 2 to 7 CNG repeats and the initiation is already included. \begin{displaymath} \begin{array}[t]{ccc} \Delta{}H&=&\Delta{}h_\mathrm{sequence-of-type-\texttt{G(CNG)xC}}\\ \end{array} \end{displaymath} For further information, see the referenced article. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{bro05} & RNA & Magdalena et al (2005) \\ & Self complementary sequences & Biochemistry 44: 10873-10882\\ & 2 to 7 CNG repeats & \\ \hline \end{tabular} \end{table} \textbf{Example} : \begin{alltt} G\textbf{CAGCAGCAG}C C\textbf{GACGACGAC}G \end{alltt} \begin{multline*} \Delta H {\mbox{\texttt{GCAGCAGCAGC}} \choose \mbox{\texttt{CGACGACGACG}}} = \Delta H {(\mbox{3-CAG-repeats})} \end{multline*} (The same computation is performed for $\Delta S$) \begin{figure}[h] \includegraphics[width=1\linewidth]{images/CNG} \caption{Comparison of experimental and computed Tm for various sets of RNA sequences composed of CNG repeats. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \pagebreak Be aware : The results for sequences composed of 4 or 5 CCG repeats is not reliable. (the figure shows two values far from the expected temperature). This might be due to a majority of hairpin loop formation. See the article above for further informations. \subsubsection{Single mismatch effect} The single mismatches are taken into account but the two first and positions cannot be mismatched. in such a case, the result is unpredictable, and all cases are possible. for instance (see Allawi and SanLucia 1997), the duplex \begin{alltt} A T \underline{G}TGAGCTCA\underline{T} \underline{T}ACTCGAGT\underline{G} T A \end{alltt} is more stable than \begin{alltt} A\underline{G}TGAGCTCA\underline{T}T T\underline{T}ACTCGAGT\underline{G}A \end{alltt} For DNA duplexes, this program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the single mismatch. \begin{displaymath} \begin{array}[t]{ccc} \Delta{}h_\mathrm{single-mismatch}&=&\sum \delta{}h_\mathrm{Crick's-pair-containing-the-mismatch}\\ \end{array} \end{displaymath} \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{ATC}} \choose \mbox{\texttt{TCG}}} = \Delta H {\mbox{\texttt{AT}} \choose \mbox{\texttt{TC}} } + \Delta H {\mbox{\texttt{TC}} \choose \mbox{\texttt{CG}} } \\ \end{multline*} (The same computation is performed for $\Delta S$) \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNASingleMismatch} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing one single mismatch. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 4\cdot{}10^{-4}$~M} \end{figure} For DNA/RNA duplexes, the same model is used, taking parameters from Watkins et al. (2011). The only mismatches permitted are \texttt{dA/rA}, \texttt{dT/rU}, \texttt{dC/rC} and \texttt{dG/rG}. \\ \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{CAT}} \choose \mbox{\texttt{GAU}}} = \Delta H {\mbox{\texttt{CA}} \choose \mbox{\texttt{GA}} } + \Delta H {\mbox{\texttt{AT}} \choose \mbox{\texttt{AU}} } \\ \end{multline*} (The same computation is performed for $\Delta S$)\\ \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNARNASingleMismatch} \caption{Comparison of experimental and computed Tm for various sets of DNA/RNA sequences containing one single mismatch. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 4\cdot{}10^{-4}$~M} \end{figure} For RNA duplexes, the different models to computes the thermodynamic contribution of single mismatch to the helix coil stability are more complex. \paragraph{\textbf{Model from Amber R. Davis and Brent M Znosco, 2007-2008}} \begin{multline*} \Delta h {(\mbox{single-mismatch})} = \delta{}h_\mathrm{mismatch-nucleotides} + \delta{}h_\mathrm{mismatch-NN-interaction} + \delta{}h_\mathrm{AU/GU} \\ \end{multline*} Where : $\delta{}h_\mathrm{mismatch-nucleotides}$ accounts for the identity of the single mismatch nucleotides. $\delta{}h_\mathrm{mismatch-NN interaction}$ accounts for the interaction between the mismatch nucleotides and the nearest neighbors. (R purine, Y pyrimidine) $\delta{}h_\mathrm{AU/GU}$ accounts for AU or GU nearest neighbors. \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{AUC}} \choose \mbox{\texttt{UUG}}} = \Delta H {\mbox{\texttt{U}} \choose \mbox{\texttt{U}} } + 1 \times \Delta H {\mbox{\texttt{AU}} } + \Delta H {\mbox{\texttt{RYY}} \choose \mbox{\texttt{YYR}} } \\ \end{multline*} (The same computation is performed for $\Delta S$) \paragraph{\textbf{Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006}} \begin{multline*} \Delta h {(\mbox{single-mismatch})} = \delta{}h_\mathrm{initiation-loop-of-2} + \delta{}h_\mathrm{per-AU/GU} + \delta{}h_\mathrm{GG} + \delta{}h_\mathrm{RU/YU}\\ \end{multline*} Where : $\delta{}h_\mathrm{initiation-loop-of-2}$ accounts for the initiation of a single non canonical pair. $\delta{}h_\mathrm{GG}$ accounts for a GG single mismatch. $\delta{}h_\mathrm{RU/YU}$ accounts for a 5'RU/3'YU stack with R a purine and Y a pyrimidine. $\delta{}h_\mathrm{per-AU/GU}$ accounts for AU or GU nearest neighbors. \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{AUC}} \choose \mbox{\texttt{UUG}}} = \Delta H {\mbox{initiation-loop-of-2}} + 1 \times \Delta H {\mbox{\texttt{per-AU}} } + \Delta H {\mbox{\texttt{RU}} \choose \mbox{\texttt{YU}} } \\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{allsanpey} & DNA & Allawi and SantaLucia (1997)\\ & & Biochemistry 36: 10581-10594 \\ & & Allawi and SantaLucia (1998)\\ & & Biochemistry 37: 2170-2179 \\ & & Allawi and SantaLucia (1998)\\ & & Nuc Acids Res 26: 2694-2701 \\ & & Allawi and SantaLucia (1998)\\ & & Biochemistry 37: 9435-9444 \\ & & Peyret et al. (1999)\\ & & Biochemistry 38: 3468-3477 \\ \hline \textbf{wat11} & DNA/RNA & Watkins et al. (2011) \\ \hline tur06 & RNA & Lu et al (2006)\\ & & Nucleic Acids Research 34: 4912-4924 \\ \hline zno07 & RNA & Davis and Znosko (2007)\\ & & Biochemistry 46: 13425-13436 \\ \hline \textbf{zno08} & RNA & Davis and Znosko (2008)\\ & at least & Biochemistry 47: 10178-10187 \\ & one adjacent & \\ & GU base pair & \\ \hline \end{tabular} \end{table} \pagebreak \begin{figure}[h] \includegraphics[width=1\linewidth]{images/RNASingleMismatch} \caption{Comparison of experimental and computed Tm for various sets of RNA sequences containing one single mismatch. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \clearpage \subsubsection{Tandem mismatches effect} The tandem mismatches (two adjacent mismatches) are taken into account but the two first and positions cannot be mismatched. Moreover the thermodynamic parameters are still not available for every possible cases. In such a case, the program, unable to compute any relevant result, will quit with a warning. For DNA duplexes, this program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the mismatch(es). \begin{multline*} \Delta{}h_\mathrm{tandem-mismatch} = \delta{}h_\mathrm{Crick's-pair-containing-tandem-mismatch} \\ + \sum \delta{}h_\mathrm{Crick's-pair-containing-single-mismatch} \end{multline*} \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{ATGC}} \choose \mbox{\texttt{TCAG}}} = \Delta H {\mbox{\texttt{AT}} \choose \mbox{\texttt{TC}} } + \Delta H {\mbox{\texttt{TG}} \choose \mbox{\texttt{CA}} } + \Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}} } \\ \end{multline*} (The same computation is performed for $\Delta S$) \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNATandemMismatch} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing one tandem mismatch. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 4\cdot{}10^{-4}$~M} \end{figure} For RNA duplexes, the different models to computes the thermodynamic contribution of tandem mismatch to the helix coil stability are more complex. \paragraph{Symmetric tandem mismatches : \textbf{Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006}} \begin{multline*} \Delta h {(\mbox{tandem-mismatch})} = \delta{}h_\mathrm{tandem-mismatch+closing-base-pairs} \\ \end{multline*} Where : $\delta{}h_\mathrm{mismatch-nucleotides}$ accounts for the identity of the double mismatch nucleotides and the identity of the base pairs adjacent to the tandem mismatches. \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{G AC C}} \choose \mbox{\texttt{C CA G}}} = \Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{CA}}} -adjacent-to-GC\\ \end{multline*} (The same computation is performed for $\Delta S$) \paragraph{Asymmetric tandem mismatches : \textbf{Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006}} \begin{multline*} \Delta h {(\mbox{tandem-mismatch})} = ( \delta{}h_\mathrm{symmetric-duplex-1} + \frac{\delta{}h_\mathrm{symmetric-duplex-2} )}{2} \\ + \delta{}h_\mathrm{GG} + \delta{}h_\mathrm{p}\\ \end{multline*} Where : $\delta{}h_\mathrm{symmetric-duplex-1}$ accounts for the enthalpy of a symmetric tandem mismatch composed of the first closing base pair and the first mismatch nucleotides. $\delta{}h_\mathrm{symmetric-duplex-2}$ accounts for the enthalpy of a symmetric tandem mismatch composed of the second closing base pair and the second mismatch nucleotides. $\delta{}h_\mathrm{GG}$ accounts for a GG pair adjacent to a AA pair or any non canonical pair containing a pyrimidine. $\delta{}h_\mathrm{p}$ accounts for an AG or GA pairs adjacent to a UC, CC or CU pair and a UU pair adjacent to an AA pair . \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{A GC C}} \choose \mbox{\texttt{U AU G}}} = ( \Delta H {\mbox{\texttt{A GA U}} \choose \mbox{\texttt{U AG A}}} + \Delta H {\mbox{\texttt{G UC C}} \choose \mbox{\texttt{C CU G}}} + \Delta H {\mbox{\texttt{GA}} -adjacent-to- \mbox{\texttt{CU}} } \\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{allsanpey} & DNA & Allawi and SantaLucia (1997) \\ & only GT & Biochemistry 36: 10581-10594 \\ & mismatches & Allawi and SantaLucia (1998) \\ & and TA/TG & Biochemistry 37: 2170-2179 \\ & mismatches & Allawi and SantaLucia (1998) \\ & & Nuc Acids Res 26: 2694-2701 \\ & & Allawi and SantaLucia (1998) \\ & & Biochemistry 37: 9435-9444 \\ & & Peyret et al. (1999) \\ & & Biochemistry 38: 3468-3477\\ \hline \textbf{tur99} & RNA & Mathiews et al (1999) \\ & no adjacent & J.Mol.Biol. 288: 911-940 \\ & GU or UG base & \\ & pairs & \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/RNATandemMismatch} \caption{Comparison of experimental and computed Tm for various sets of RNA sequences containing one tandem mismatch. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \clearpage \subsubsection{Internal loop effect} The internal loops (more than two adjacent mismatches) are taken into account but the two first and positions cannot be mismatched. Moreover the thermodynamic parameters are still not available for every possible cases. In such a case, the program, unable to compute any relevant result, will quit with a warning. Moreover, the thermodynamics of the nucleic acids within the internal loop are salt independent and no salt correction will be applied to it. However, the thermodynamics of the terminal mismatches are salt dependent and a salt correction will be applied to them. The thermodynamic model for DNA and RNA duplexes are similar. \paragraph{DNA duplexes :\textbf{Model from John Santalucia, Jr. and Donald Hicks, 2004}} \begin{multline*} \Delta h {(\mbox{internal-loop(n)})} = \delta{}h_\mathrm{asymmetry} + \delta{}h_\mathrm{left-terminal-mismatch} \\ + \delta{}h_\mathrm{right-terminal-mismatch}\\ \Delta s {(\mbox{internal-loop(n)})} = \delta{}s_\mathrm{loop(n)} + \delta{}s_\mathrm{asymmetry} + \delta{}s_\mathrm{left-terminal-mismatch} \\ + \delta{}s_\mathrm{right-terminal-mismatch}\\ \end{multline*} Where : $\delta{}h_\mathrm{internal-loop(n)}$ accounts for the internal loop of n nucleotides. $\delta{}h_\mathrm{asymmetry}$ accounts for the internal loop asymmetry (when the number of nucleic acid within the internal loop is higher in one of the strand). $\delta{}h_\mathrm{left-terminal-mismatch}$ accounts for the identity of the first mismatch nucleotides of the loop. $\delta{}h_\mathrm{right-terminal-mismatch}$ accounts for the identity of the last mismatch nucleotides of the loop. \textbf{Example} : Symmetric internal loop \begin{multline*} \Delta H {\mbox{\texttt{G ACCG C}} \choose \mbox{\texttt{C CATA G}}} = \Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CC}}} + \Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}}}\\ \Delta S {\mbox{\texttt{G ACCG C}} \choose \mbox{\texttt{C CATA G}}} = \Delta S {\mbox{loop of 8}} + \Delta S {\mbox{\texttt{GA}} \choose \mbox{\texttt{CC}}} + \Delta S {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}}}\\ \end{multline*} \paragraph{RNA duplexes :\textbf{Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006}} \begin{multline*} \Delta h {(\mbox{internal-loop(n)})} = \delta{}h_\mathrm{initiation-loop(n)} + \delta{}h_\mathrm{per-AU/GU} + (n1 - n2) \delta{}h_\mathrm{asymmetry} \\ + \delta{}h_\mathrm{first-non-canonical-pairs}\\ \end{multline*} Where : $\delta{}h_\mathrm{initiation-loop(n)}$ accounts for the internal loop of n nucleotides. $\delta{}h_\mathrm{asymmetry}$ accounts for the internal loop asymmetry (when the number of there is an unequal numbers of nucleotides on each side) with n1 and n2 the number of nucleotides on each strand.. $\delta{}h_\mathrm{per_AU/GU}$ accounts for each AU or GU base pair adjacent to the internal loop. $\delta{}h_\mathrm{first-non-canonical-pairs}$ accounts for each sequence specific first mismatch (bonus). It is not applied to loops of the form 1 x (n-1) with n > 2. \textbf{Example} : asymmetric internal loop \begin{multline*} \Delta H {\mbox{\texttt{A ACCG C}} \choose \mbox{\texttt{U C-UA G}}} = \Delta H {\mbox{loop initiation(7)}} + 1 \times \Delta H {\mbox{\texttt{per-AU}}} + (4 - 3)\Delta H {\mbox{asymmetry}}\\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{san04} & DNA & Santalucia and Hicks (2004) \\ & missing asymmetry & Annu. Rev. Biophys. Biomol. Struct 33 : 415-440\\ & penalty, & \\ & not tested & \\ & with experimental & \\ & results & \\ \hline \textbf{tur06} & RNA & Lu et al (2006) \\ & not tested & Nucleic Acids Research 34: 4912-4924 \\ & with experimental & \\ & results & \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/1x2InternalLoop} \caption{Comparison of experimental and computed Tm for various sets of RNA sequences containing one 1x2 internal loop. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \pagebreak \subsubsection{GU wobble base pairs effect} The wobble GU base pairs are taken into account. This pairing is a non-Watson-Crick base pairing between two nucleotides in RNA molecules, but the thermodynamic stability of a wobble base pair is comparable to that of a Watson-Crick base pair. Melting can also compute the thermodynamic of patterns with several adjacent GU base pairs. This program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the GU base pairs. \begin{displaymath} \begin{array}[t]{ccc} \Delta{}h_\mathrm{pattern-composed-of-GU-base-pairs}&=&\sum \delta{}h_\mathrm{Crick's pair-containing-GU-base-pairs}\\ \end{array} \end{displaymath} \textbf{Examples} : One GU base pair \begin{multline*} \Delta H {\mbox{\texttt{GUC}} \choose \mbox{\texttt{CGG}}} = \Delta H {\mbox{\texttt{GU}} \choose \mbox{\texttt{CG}}} + \Delta H {\mbox{\texttt{UC}} \choose \mbox{\texttt{GG}}}\\ \end{multline*} \textbf{Examples} : Two adjacent GU base pairs \begin{multline*} \Delta H {\mbox{\texttt{GUGC}} \choose \mbox{\texttt{CGUG}}} = \Delta H {\mbox{\texttt{GU}} \choose \mbox{\texttt{CG}}} + \Delta H {\mbox{\texttt{UG}} \choose \mbox{\texttt{GU}}} + \Delta H {\mbox{\texttt{UC}} \choose \mbox{\texttt{GG}}}\\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \hline \textbf{model} & \textbf{limits} & \textbf{Article} \\ \textbf{tur99} & RNA & Mathiews et al (1999) \\ & & J.Mol.Biol. 288: 911-940 \\ \hline \hline \textbf{model} & \textbf{limits} & \textbf{Article} \\ \textbf{ser12} & RNA & Serra et al (2012) \\ & & Biochemistry 51: 3508-3522 \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/GUBasePairs} \caption{Comparison of experimental and computed Tm for various sets of RNA sequences containing GU base pairs. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \subsubsection{Single dangling end effect} The single dangling ends, that is the unmatched terminal nucleotides, can be taken into account, but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible. For DNA and RNA duplexes, this program computes the hybridisation enthalpy and entropy from the elementary parameters of the Crick's pair containing the single dangling end. \begin{displaymath} \begin{array}[t]{ccc} \Delta{}h_\mathrm{single-dangling-end}&=&\delta{}h_\mathrm{Crick's-pair-containing-the-dangling-end}\\ \end{array} \end{displaymath} \textbf{Example} : If the duplex is : \begin{alltt} GCTAG\textbf{-} CGATC\textbf{A} \end{alltt} \begin{multline*} \Delta H {\mbox{\texttt{GCTAG-}} \choose \mbox{\texttt{CGATCCA}}} = \Delta H {\mbox{perfectly-matching-sequence}} + \Delta H {\mbox{single-dangling-end}} \\ \Delta H {\mbox{\texttt{GCTAG-}} \choose \mbox{\texttt{CGATCCA}}} = \Delta H {\mbox{\texttt{GCTAG}} \choose \mbox{\texttt{CGATCC}}} + \Delta H {\mbox{\texttt{G-}} \choose \mbox{\texttt{CA}}} \\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{bom00} & DNA & Bommarito et al. (2000) \\ & & Nuc Acids Res 28: 1929-1934 \\ \hline sugdna02 & DNA & Ohmichi et al. (2002) \\ & only terminal & J. Am. Chem. Soc. 124: 10367-10372 \\ & poly A & \\ & self complementary & \\ & sequences & \\ \hline sugrna02 & RNA & Ohmichi et al. (2002) \\ & only terminal poly A & J. Am. Chem. Soc. 124: 10367-10372 \\ & self complementary & \\ & sequences & \\ \hline \textbf{ser08} & RNA & O'tool et al. (2006) \\ & only 3' UA, & Nucleic Acids research 34: 3338-3344 \\ & GU and UG terminal & Miller et al. (2008) \\ & base pairs & Nucleic Acids research 36: 5652-5659 \\ & only 5' UG and GU & \\ & terminal base pairs & \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNASingleDanglingEnd} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing single dangling ends. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/RNASingleDanglingEnd} \caption{Comparison of experimental and computed Tm for various sets of RNA sequences containing single dangling ends. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \clearpage \subsubsection{Double dangling end effect} The double dangling ends, that is the two adjacent unmatched terminal nucleotides, can be taken into account (mostly for RNA sequences). This program computes the hybridisation enthalpy and entropy in two times : First, it computes the energy from the single dangling end as if the duplex contained only a single danging end and then, it adds a bonus for the second dangling end if it is necessary. \begin{multline*} \Delta{}h_\mathrm{double-dangling-end} = \delta{}h_\mathrm{single-dangling-end} \\ + \delta{}h_\mathrm{bonus-second-dangling-end}\\ \end{multline*} \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{UAC}} \choose \mbox{\texttt{A--}}} = \Delta H {\mbox{UA}} + \Delta H {\mbox{bonus-pyrimidine-purine-pyrimidine}} \\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline sugdna02 & DNA & Ohmichi et al. (2002)\\ & only terminal & J. Am. Chem. Soc. 124: 10367-10372 \\ & poly A & \\ & self complementary & \\ & sequences & \\ \hline sugrna02 & RNA & Ohmichi et al. (2002)\\ & only terminal & J. Am. Chem. Soc. 124: 10367-10372 \\ & poly A & \\ & self complementary & \\ & sequences & \\ \hline ser05 & RNA & O'toole et al. (2005)\\ & depends on & RNA 11: 512-516 \\ & the available & \\ & thermodynamic & \\ & parameters for & \\ & single dangling & \\ & ends & \\ \hline \textbf{ser06} & RNA & O'toole et al. (2006)\\ & & Nucleic Acids research 34: 3338-3344 \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/RNASecondDanglingEnd} \caption{Comparison of experimental and computed Tm for various sets of RNA sequences containing double dangling ends. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \pagebreak \subsubsection{Long dangling end effect (poly A)} The long dangling ends, that is all the adjacent unmatched terminal nucleotides, can be taken into account (only for polyA dangling ends for the moment). It is possible to compute the thermodynamic form one to four poly A dangling end. This program computes the hybridisation enthalpy and entropy from the parameters of the long dangling end with the adjacent terminal base pair. \begin{multline*} \Delta{}h_\mathrm{long-dangling-end} = \delta{}h_\mathrm{adjacent-terminal-base-pair+polyA} \\ \end{multline*} \textbf{Example} : If the duplex is : \begin{alltt} GCTAG\textbf{---} CGATC\textbf{AAA} \end{alltt} \begin{multline*} \Delta H {\mbox{\texttt{GCTAG---}} \choose \mbox{\texttt{CGATCCAAA}}} = \Delta H {\mbox{perfectly-matching-sequence}} + \Delta H {\mbox{long-dangling-end}} \\ \Delta H {\mbox{\texttt{GCTAG---}} \choose \mbox{\texttt{CGATCCAAA}}} = \Delta H {\mbox{\texttt{GCTAG}} \choose \mbox{\texttt{CGATCC}}} + \Delta H {\mbox{\texttt{G---}} \choose \mbox{\texttt{CAAA}}} \\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{sugdna02} & DNA & Ohmichi et al. (2002)\\ & only terminal & J. Am. Chem. Soc. 124: 10367-10372 \\ & poly A & \\ & self complementary & \\ & sequences & \\ \hline \textbf{sugrna02} & RNA & Ohmichi et al. (2002)\\ & only terminal & J. Am. Chem. Soc. 124: 10367-10372 \\ & poly A & \\ & self complementary & \\ & sequences & \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNALongDanglingEnd} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing long polyA dangling ends. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/RNALongDanglingEnd} \caption{Comparison of experimental and computed Tm for various sets of RNA sequences containing long polyA dangling ends. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \clearpage \subsubsection{Single bulge loop effect} The single bulge loops, that is the single unmatched internal nucleotides, can be taken into account. , but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible. There are several different models to compute the thermodynamic of single bulge loop: \paragraph{DNA and RNA duplexes :\textbf{nearest neighbor model "NNN"}} \begin{multline*} \Delta h {(\mbox{single-bulge-loop})} = \delta{}h_\mathrm{unpaired-nucleotid+adjacent-base-pairs} \\ \end{multline*} \textbf{Example} : If the duplex is : \begin{alltt} GCT\textbf{T}AGGC CGA\textbf{-}TCCG \end{alltt} \begin{multline*} \Delta H {\mbox{\texttt{GCTTAGGC}} \choose \mbox{\texttt{CGA-TCCG}}} = \Delta H {\mbox{perfectly-matching-sequence-1}} + \Delta H {\mbox{single-bulge-loop}} \\ + \Delta H {\mbox{perfectly-matching-sequence-2}}\\ \Delta H {\mbox{\texttt{GCTTAGGC}} \choose \mbox{\texttt{CGA-TCCG}}} = \Delta H {\mbox{\texttt{GCT}} \choose \mbox{\texttt{CGA}}} + \Delta H {\mbox{\texttt{TTA}} \choose \mbox{\texttt{A-T}}} + \Delta H {\mbox{\texttt{AGGC}} \choose \mbox{\texttt{TCCG}}}\\ \end{multline*} (The same computation is performed for $\Delta S$) However, some types of single bulge loop can't be only modelled with a NNN nearest neighbor model and the following models can give more reliable and accurate results (mostly for RNA single bulge loops.) \paragraph{DNA duplexes :\textbf{Model from John Santalucia, Jr. and Donald Hicks, 2004}} \begin{multline*} \Delta h {(\mbox{single-bulge-loop})} = \delta{}h_\mathrm{intervening-NN} + \delta{}h_\mathrm{closing-AT-penalty}\\ \Delta s {(\mbox{single-bulge-loop})} = \delta{}s_\mathrm{bulge-loop-of-1} + \delta{}s_\mathrm{intervening-NN} + \delta{}s_\mathrm{closing-AT-penalty}\\ \end{multline*} Where : $\delta{}h_\mathrm{bulge-loop-of-1}$ accounts for the bulge loop of 1 nucleotide. $\delta{}h_\mathrm{intervening-NN}$ accounts for the intervening base pair stack. $\delta{}h_\mathrm{closing-AT-penalty}$ accounts for each AT base pair adjacent to the single bulge loop. \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} = \Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\ \Delta S {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} = \Delta S {\mbox{bulge-loop-of-1}} + \Delta S {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\ \end{multline*} (The same computation is performed for $\Delta S$) \paragraph{RNA duplexes :\textbf{Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006}} \begin{multline*} \Delta h {(\mbox{single-bulge-loop})} = \delta{}h_\mathrm{initiation-bulge-loop-of-1} + \delta{}h_\mathrm{intervening-NN} \\ \end{multline*} Where : $\delta{}h_\mathrm{initiation-bulge-loop-of-1}$ accounts for the initiation of bulge loop of 1 nucleotide. $\delta{}h_\mathrm{intervening-NN}$ accounts for the intervening base pair stack. \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} = \Delta H {\mbox{initiation-bulge-loop-of-1}} + \Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{tan04} & DNA & Tanaka et al (2004)\\ & & Biochemistry 43 : 7143-7150 \\ \hline san04 & DNA & Santalucia and Hicks (2004)\\ & missing & Annu. Rev. Biophys. Biomol. Struct 33 : 415-440\\ & closing AT & \\ & penalty & \\ \hline ser07 & RNA & Blose et al (2007)\\ & les reliable & Biochemistry 46 : 15123-15135 \\ & results & \\ & some missing & \\ & parameters & \\ \hline \textbf{tur06} & RNA & Lu et al (2006)\\ & & Nucleic Acids Research 34: 4912-4924 \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNASingleBulgeLoop} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing one single bulge loop. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/RNASingleBulgeLoop} \caption{Comparison of experimental and computed Tm for various sets of RNA sequences containing one single bulge loop. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \clearpage \subsubsection{long bulge loop effect} The long bulge loops, that is all the adjacent unmatched internal nucleotides, can be taken into account. , but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible. The RNA and DNA thermodynamic models are similar : \paragraph{DNA duplexes :\textbf{Model from John Santalucia, Jr. and Donald Hicks, 2004}} \begin{multline*} \Delta h {(\mbox{long-bulge-loop})} = \delta{}h_\mathrm{closing-AT-penalty}\\ \Delta s {(\mbox{single-bulge-loop})} = \delta{}s_\mathrm{bulge-loop-of-n} + \delta{}s_\mathrm{closing-AT-penalty}\\ \end{multline*} Where : $\delta{}h_\mathrm{bulge-loop-of-n}$ accounts for the bulge loop of n nucleotides. $\delta{}h_\mathrm{closing-AT-penalty}$ accounts for each AT base pair adjacent to the long bulge loop. \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{GACGC}} \choose \mbox{\texttt{C---G}}} = 0 \Delta S {\mbox{\texttt{GACGC}} \choose \mbox{\texttt{C---G}}} = \Delta S {\mbox{bulge-loop-of-3}} \\ \end{multline*} \paragraph{RNA duplexes : \textbf{Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006}} \begin{multline*} \Delta h {(\mbox{long-bulge-loop})} = \delta{}h_\mathrm{initiation-bulge-loop-of-n} \\ + \delta{}h_\mathrm{per-AU/GU-penalty}\\ \end{multline*} Where : $\delta{}h_\mathrm{initiation-bulge-loop-of-n}$ accounts for the initiation of the bulge loop of n nucleotides. $\delta{}h_\mathrm{per-AU/GU-penalty}$ accounts for each AU or GU base pair adjacent to the long bulge loop. \textbf{Example} : \begin{multline*} \Delta H {\mbox{\texttt{AACGC}} \choose \mbox{\texttt{U---G}}} = \Delta H {\mbox{initiation-bulge-loop-of-3}} + 1 \times \Delta H {\mbox{per-AU-penalty}} \\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{san04} & DNA & Santalucia and Hicks (2004)\\ & missing closing & Annu. Rev. Biophys. Biomol. Struct 33 : 415-440\\ & AT penalty & \\ & not tested & \\ & with experimental & \\ & results & \\ \hline \textbf{tur06} & RNA & Lu et al (2006)\\ & not tested & Nucleic Acids Research 34: 4912-4924 \\ & with experimental & \\ & results & \\ \hline \end{tabular} \end{table} \subsubsection{Inosine bases effect} The inosine bases (I) are taken into account, but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible, so the program quit with a warning. For the RNA duplexes, only the thermodynamic parameters for IU base pairs are available for the moment. This program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the inosine base. \begin{displaymath} \begin{array}[t]{ccc} \Delta{}h_\mathrm{pattern-containing-inosine-bases}&=&\sum \delta{}h_\mathrm{Crick's pair-containing-inosine-bases}\\ \end{array} \end{displaymath} \textbf{Examples} : One inosine base \begin{multline*} \Delta H {\mbox{\texttt{AIC}} \choose \mbox{\texttt{TAG}}} = \Delta H {\mbox{\texttt{AI}} \choose \mbox{\texttt{TA}}} + \Delta H {\mbox{\texttt{IC}} \choose \mbox{\texttt{AG}}}\\ \end{multline*} \textbf{Examples} : Two adjacent base pairs containing inosine \begin{multline*} \Delta H {\mbox{\texttt{GIAC}} \choose \mbox{\texttt{CAIG}}} = \Delta H {\mbox{\texttt{GI}} \choose \mbox{\texttt{CA}}} + \Delta H {\mbox{\texttt{IA}} \choose \mbox{\texttt{AI}}} + \Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{IG}}}\\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{san05} & DNA & Watkins and Santalucia (2005)\\ & missing parameters & Nucleic acids research 33 : 6258-6267 \\ & for tandem & \\ & base pairs & \\ & containing & \\ & inosine bases & \\ \hline \textbf{zno07} & RNA & Wright et al. (2007)\\ & only IU base & Biochemistry 46 : 4625-4634 \\ & pairs & \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNAInosine} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing inosine. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/RNAInosine} \caption{Comparison of experimental and computed Tm for various sets of RNA sequences containing inosine. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \clearpage \subsubsection{Azobenzenes effect} The trans azobenzenes (X\_T) and cis azobenzenes (X\_C) in DNA duplexes are taken into account. Be aware : when the number of cis azobenzenes increases in the sequence, the predictions are less accurate and less reliable. \begin{multline*} \Delta{}h_\mathrm{pattern-containing-azobenzene} = \delta{}h_\mathrm{Crick's pair-containing-azobenzene+adjacent-base-pairs}\\ \end{multline*} \textbf{Example} : If the duplex is : \begin{alltt} GCT\textbf{X\_C}AGGC CGATCCG \end{alltt} \begin{multline*} \Delta H {\mbox{\texttt{GCTX\_CAGGC}} \choose \mbox{\texttt{CGATCCG}}} = \Delta H {\mbox{perfectly-matching-sequence-1}} + \Delta H {\mbox{azobenzene}} \\ + \Delta H {\mbox{perfectly-matching-sequence-2}}\\ \Delta H {\mbox{\texttt{GCTX\_CAGGC}} \choose \mbox{\texttt{CGATCCG}}} = \Delta H {\mbox{\texttt{GCT}} \choose \mbox{\texttt{CGA}}} + \Delta H {\mbox{\texttt{TX\_CA}} \choose \mbox{\texttt{AT}}} + \Delta H {\mbox{\texttt{AGGC}} \choose \mbox{\texttt{TCCG}}}\\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{asa05} & DNA & Asanuma et al. (2005) \\ & less reliable & Nucleic acids Symposium Series 49 : 35-36 \\ & results when & \\ & the number & \\ & of cis azobenzene & \\ & increases & \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/Azobenzene} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing azobenzene. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 2\cdot{}10^{-6}$~M} \end{figure} \pagebreak \subsubsection{2-Hydroxyadenine bases effect} The 2-hydroxyadenine bases (A*) in DNA duplexes are taken into account, but only in this two different sequence contexts : 5' GA*C 3' and 5' TA*A 3'. The program computes the enthalpy and the entropy in two times : first it computes the enthalpy and entropy of the two Crick's pairs containing the hydroxyadenine as if the base pair containing the hydroxyadenine was a simple AT base pair, and then it computes the hydroxyadenine increments. \begin{multline*} \Delta{}h_\mathrm{pattern-containing-hydroxyadenine} = \sum \delta{}h_\mathrm{Crick's pair-with-AT-base-pair} \\ + \delta{}h_\mathrm{hydroxyadenine-increment} \end{multline*} \textbf{Examples} \begin{multline*} \Delta H {\mbox{\texttt{GA*C}} \choose \mbox{\texttt{CCG}}} = \Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CT}}} + \Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{CG}}} \\ + \Delta H {\mbox{increment-for-GA*C/CCG}}\\ \end{multline*} (The same computation is performed for $\Delta S$) For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{sug01} & DNA & Kawakami et al.(2001)\\ & only in 5' & Nucleic acids research 29 : 3289-3296\\ & GA*C 3' & \\ & and 5' TA*A & \\ & contexts & \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/Hydroxyadenine} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing hydroxyadenine. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \pagebreak \subsubsection{Single Locked nucleic acid effect} The locked nucleic acids (AL, GL, CL, TL) in DNA duplexes are taken into account. \paragraph{DNA duplexes : \textbf{Model from McTigue et al., 2004}} The program computes the enthalpy and the entropy in two times : first it computes the enthalpy and entropy of the two Crick's pairs containing the locked nucleic acid as if the locked nucleic acid was a simple nucleic acid, and then it computes the locked nucleic acid increments for each Crick's base pair containing the locked nucleic acid. \begin{multline*} \Delta{}h_\mathrm{pattern-containing-Locked-Nucleic-Acid} = \sum \delta{}h_\mathrm{Crick's pair-without-Locked-Nucleic-Acid} \\ + \sum \delta{}h_\mathrm{increment-Crick's pair-with-Locked-Nucleic-Acid} \end{multline*} \textbf{Examples} \begin{multline*} \Delta H {\mbox{\texttt{GALC}} \choose \mbox{\texttt{CTG}}} = \Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CT}}} + \Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{CG}}} \\ + \Delta H {\mbox{increment-for-GAL/CT}} + \Delta H {\mbox{increment-for-ALC/TG}}\\ \end{multline*} (The same computation is performed for $\Delta S$) \paragraph{DNA duplexes : \textbf{Model from Owczarzy et al., 2011}} The program computes the enthalpy and the entropy following the same nearest-neighbor formula as for perfectly matching Crick's pairs. \textbf{Examples} \begin{multline*} \Delta H {\mbox{\texttt{GALC}} \choose \mbox{\texttt{CTG}}} = \Delta H {\mbox{\texttt{GAL}} \choose \mbox{\texttt{CT}}} + \Delta H {\mbox{\texttt{ALC}} \choose \mbox{\texttt{CG}}} \\ \end{multline*} For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{mct04} & DNA & McTigue et al.(2004)\\ & & Biochemistry 43 : 5388-5405\\ \hline \textbf{owc11} & DNA & Owczarzy et al.(2011)\\ & & Biochemistry 50 : 9352-9367\\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/LockedNucleicAcid} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing single Locked Nucleic Acid. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 5\cdot{}10^{-6}$~M} \end{figure} \pagebreak \subsubsection{Consecutive Locked nucleic acids effect} The consecutive locked nucleic acids (AL, GL, CL, TL) in DNA duplexes are taken into account. The program computes the enthalpy and the entropy following the same nearest-neighbor formula as for perfectly matching Crick's pairs. \textbf{Examples} \begin{multline*} \Delta H {\mbox{\texttt{GALCLC}} \choose \mbox{\texttt{CTGG}}} = \Delta H {\mbox{\texttt{GAL}} \choose \mbox{\texttt{CT}}} + \Delta H {\mbox{\texttt{ALCL}} \choose \mbox{\texttt{TG}}} + \Delta H {\mbox{\texttt{CLC}} \choose \mbox{\texttt{GG}}} \\ \end{multline*} For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{owc11} & DNA & Owczarzy et al.(2011)\\ & & Biochemistry 50 : 9352-9367\\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/TandemLockedNucleicAcids} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing consecutive Locked Nucleic Acids. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 2\cdot{}10^{-6}$~M} \end{figure} \pagebreak \subsubsection{Consecutive Locked nucleic acids with a single mismatch effect} The consecutive locked nucleic acids with a single mismatch (AL, GL, CL, TL) in DNA duplexes are taken into account. The program computes the enthalpy and the entropy following the same nearest-neighbor formula as for perfectly matching Crick's pairs. \textbf{Examples} \begin{multline*} \Delta H {\mbox{\texttt{GALCLGLC}} \choose \mbox{\texttt{CTTCG}}} = \Delta H {\mbox{\texttt{GAL}} \choose \mbox{\texttt{CT}}} + \Delta H {\mbox{\texttt{ALCL}} \choose \mbox{\texttt{TT}}} + \Delta H {\mbox{\texttt{CLGL}} \choose \mbox{\texttt{TC}}} \Delta H {\mbox{\texttt{GLC}} \choose \mbox{\texttt{CG}}} \\ \end{multline*} For further information, see the referenced articles. \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{model} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{owc11} & DNA & Owczarzy et al.(2011)\\ & & Biochemistry 50 : 9352-9367\\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/SingleMismatchLockedNucleicAcid} \caption{Comparison of experimental and computed Tm for various sets of DNA sequences containing consecutive Locked Nucleic Acids and a single mismatch. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 2\cdot{}10^{-6}$~M} \end{figure} \pagebreak \subsection{The melting temperature } Then the melting temperature is computed by the following formula: \begin{tabular}[h]{rcp{1.6in}p{2.2in}} Tm & = & \begin{math} \frac{\Delta{}H}{\Delta{}S + R \ln (C_T/F)} - 273.15 \end{math} \\ & & \\ & & \footnotesize \textit{Tm} in K (for [Na$^+$] = 1~M) \end{tabular} In case of self complementary sequences, if the sequence (5' 3') is a sequence of type G(CNG)xC and x > 4, the sequence mainly turns into hairpin loops and this program will compute the melting temperature with this formula : \begin{tabular}[h]{rcp{1.6in}p{2.2in}} Tm & = & \begin{math} \frac{\Delta{}H}{\Delta{}S} - 273.15 \end{math} \\ & & \\ & & \footnotesize \textit{Tm} in K \end{tabular} Moreover, no ion correction will be applied to this formula. \subsection{Correction for the concentration of nucleic acid } \textit{F} is 1 in the case of self-complementarity oligonucleotides. If the ODNs are not self-complementary, \textit{F} is 4 if both strands are present in equivalent amount and \textit{F} is 1 if one strand is in excess (for instance in \textsc{pcr} experiments). As a matter of facts, when the oligonucleotides are not self-complementary, the formula in the denominator is $C_{\mbox{max}} - C_{\mbox{min}}/2$ where $C_{\mbox{max}}$ is the concentration of the strand in excess and $C_{\mbox{min}}$ the concentration of the other strand. If the excess is sufficient, the total concentration is equivalent to the concentration of the strand in excess. Therefore, if one strand is in excess, the actual formula is effectively $C_{\mbox{max}} - C_{\mbox{min}}/2$ but if $C_{\mbox{max}} \gg C_{\mbox{min}}$, $C_{\mbox{max}} - C_{\mbox{min}}/2$ is equivalent to the total concentration $C_T$. If $C_{\mbox{max}}$ is close to $C_{\mbox{min}}$, $C_{\mbox{max}} - C_{\mbox{min}}/2$ is equivalent to $C_T/4$, which is the default correction. \textit{F} is 4 by default but note that \textsc{melting} can detect self complementary sequences for perfectly matching sequences even though there is(are) dangling end(s). In this case, the program will automatically change \textit{F} to 1. In addition to that, the computation takes an entropic term to correct for self-complementarity. In case of other self complementary sequences which doesn't match perfetcly, the option \textit{-self} must be used to inform the program of the self complementarity. \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNASelfComplementarity} \caption{Comparison of experimental and computed Tm for various sets of DNA self complementary sequences. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/RNASelfComplementarity} \caption{Comparison of experimental and computed Tm for various sets of RNA self complementary sequences. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 1\cdot{}10^{-4}$~M} \end{figure} \clearpage \subsection{Correction for the concentration of cations} After the program computed the melting temperature for $[\mbox{Na}^+]$=1, an ion correction wille be applied either directly on the computed melting temperature or on the computed entropy. In the last case, the melting temperature is computed using the first formula of the \textit{Melting temperature} section. We must enter at least one of the following ion concentrations : $[\mbox{Na}^+]$, $[\mbox{K}^+]$, $[\mbox{Tris}^+]$ or $[\mbox{Mg}^{2+}]$ and several ion corrections are proposed (see the reference table to have more information): \subsubsection{Sodium corrections} \begin{itemize} \item \textit{ahs01} \begin{displaymath} \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}+0.847 \times (N - 1) \times \log [\mbox{Na}^+] \end{displaymath} Where \emph{N} is the length of the duplex. \item \textit{kam71} \begin{displaymath} Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+(7.95 - 3.06 \times \chi_{GC}) \times \ln [\mbox{Na}^+] \end{displaymath} Where \emph{$\chi_{GC}$} is the frequence of GC base pairs in the duplex. \item \textit{marschdot} \begin{displaymath} Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (8.75 - 2.83 \times \chi_{GC}) \times \ln [\mbox{Na}^+] \end{displaymath} Where \emph{$\chi_{GC}$} is the frequence of GC base pairs in the duplex. \item \textit{owc1904} \begin{displaymath} Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (-3.22 \times \chi_{GC} - 6.39) \times \ln [\mbox{Na}^+] \end{displaymath} Where \emph{$\chi_{GC}$} is the frequence of GC base pairs in the duplex. \item \textit{owc2004} \begin{displaymath} \frac{1}{Tm}=\frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}}+ (3.85 \times \chi_{GC} - 6.18) \times \frac{1}{100000} \times \ln [\mbox{Na}^+] \end{displaymath} Where \emph{$\chi_{GC}$} is the frequence of GC base pairs in the duplex. \item \textit{owc2104} \begin{displaymath} Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (-4.62 \times \chi_{GC} + 4.52) \times \ln [\mbox{Na}^+] \end{displaymath} \begin{displaymath} - 0.985 \times \ln [(\mbox{Na}^+)^2] \end{displaymath} Where \emph{$\chi_{GC}$} is the frequence of GC base pairs in the duplex. \item \textit{owc2204} \begin{multline*} \frac{1}{Tm}=\frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}}+ (4.29 \times \chi_{GC} - 3.95) \times \end{multline*} \begin{multline*} \frac{1}{100000} \times \ln [\mbox{Na}^+] + 9.40 \times \frac{1}{1000000} \times \ln [\mbox{Na}^+] \end{multline*} Where \emph{$\chi_{GC}$} is the frequence of GC base pairs in the duplex. \item \textit{san96} \begin{displaymath} 12.5 \log [\mbox{Na}^+] \end{displaymath} \item \textit{san04} \begin{displaymath} \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 0.368 * (N - 1) \times \ln [\mbox{Na}^+] \end{displaymath} Where \emph{N} is the length of the duplex. \item \textit{schlif} \begin{displaymath} Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 16.6 \times \log [\mbox{Na}^+] \end{displaymath} \item \textit{tanna06} \begin{displaymath} \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g1 \end{displaymath} Where \emph{N} is the length of the duplex. \begin{displaymath} g1=a1 + \frac{b1}{N} \end{displaymath} \begin{displaymath} a1= -0.07 \times \ln [\mbox{Na}^+] + 0.012 \times (\ln [\mbox{Mg}^{2+}])^2 \end{displaymath} \begin{displaymath} b1= 0.013 \times (\ln [\mbox{Mg}^{2+}])^2 \end{displaymath} item \textit{tanna07} \begin{displaymath} \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g1 \end{displaymath} Where \emph{N} is the length of the duplex. \begin{displaymath} g1=a1 + \frac{b1}{N} \end{displaymath} \begin{displaymath} a1= -0.075 \times \ln [\mbox{Na}^+] + 0.012 \times (\ln [\mbox{Mg}^{2+}])^2 \end{displaymath} \begin{displaymath} b1= 0.018 \times (\ln [\mbox{Mg}^{2+}])^2 \end{displaymath} \item \textit{wet91} \begin{displaymath} Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 16.6 \log \frac{[\mbox{Na}^+]}{1 + 0.7 [\mbox{Na}^+]} + 3.85 \end{displaymath} \end{itemize} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{correction} & \textbf{contexts} & \textbf{Article} \\ \hline ahs01 & DNA & von Ahsen et al ,2001 \\ & Na>0 & Clinical Chemistry, 47, 1956-1961.\\ \hline kam71 & DNA & Frank-Kamenetskii et al. 1971 \\ & Na>=0.069 & Biopolymers 10, 2623-2624.\\ & Na<=1.02 & \\ \hline marschdot & DNA & Marmur, J., and Doty, P. (1962) \\ & Na>=0.069 & J. Mol. Biol. 5, 109-118.\\ & Na<=1.02 & Blake and Delcourt. (1998) Nucleic Acids Res. 26, 3323-3332 \\ & & and corrigendum.\\ \hline owc1904 & DNA & Owczarzy et al.,2004 \\ & Na>0 & Biochemistry,43, 3537-3554.\\ \hline owc2004 & DNA & Owczarzy et al., 2004 \\ & Na>0 & Biochemistry, 43, 3537-3554.\\ \hline owc2104 & DNA & Owczarzy et al., 2004 \\ & Na>0 & Biochemistry, 43, 3537-3554.\\ \hline \textbf{owc2204} & DNA & Owczarzy et al., 2004 \\ & Na>0 & Biochemistry, 43, 3537-3554.\\ \hline \textbf{owc2204} & DNA & Owczarzy et al., 2004 \\ & Na>0 & Biochemistry,43, 3537-3554.\\ \hline san96 & DNA & SantaLucia et al.(1996) \\ & Na>=0.1 & Biochemistry 35 : 3555-3562\\ \hline san04 & DNA & Santalucia and Hicks (2004) \\ & Na>=0.05 & Annu. Rev. Biophys. Biomol. Struct 33 : 415-440\\ & Na<=1.1 & John Santalucia, Jr., 1998 \\ & & Proc. Natl. Acad. Sci. USA, 95, 1460-1465 \\ & oligonucleotides & \\ & inferior to 16 bases & \\ \hline schlif & DNA & Schildkraut, C., and Lifson, S. (1965) \\ & Na>=0.07 & Biopolymers 3, 195-208. \\ & Na<=0.12 & \\ \hline tanna06 & DNA & Tan et al. 2006, \\ & Na>=0.001 & Biophysical Journal, 90, 1175-1190. \\ & Na<=1 & \\ \hline \textbf{tanna07} & RNA & Tan et al, 2007 \\ & Na>=0.003 & Biophysical Journal, 92, 3615-3632. \\ & Na<=1 & \\ \hline \textbf{wet91} & RNA, DNA & Wetmur 1991 \\ & and RNA/DNA & Critical reviews in biochemistry and molecular \\ & Na>0 & biology, 26, 227-259 \\ \hline \end{tabular} \end{table} \clearpage \subsubsection{Magnesium corrections} \begin{itemize} \item \textit{owcmg08} \begin{displaymath} \frac{1}{Tm_{[\mbox{Mg}^{2+}]}} = \frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}} + a - b (\ln [\mbox{Mg}^{2+}]) + \chi_{GC} (c + d \ln [\mbox{Mg}^{2+}]) + \frac{1}{2 (Nbp-1)} \end{displaymath} \begin{displaymath} (-e + f \ln [\mbox{Mg}^{2+}] + g (\ln [\mbox{Mg}^{2+}])^{2}]) \end{displaymath} Where \emph{$\chi_{GC}$} is the frequence of GC base pairs in the duplex. \emph{Nbp} is the number of base pairs and a, b, c, d, e, f, g fixed to : a = 3.92 x $10^{-5}$ \\ b = 9.11 x $10^{-6}$ \\ c = 6.26 x $10^{-5}$ \\ d = 1.42 c $10^{-5}$ \\ e = 4.82 x $10^{-4}$ \\ f = 5.25 x $10^{-4}$ \\ g = 8.31 x $10^{-5}$. \\ \item \textit{tanmg06} \begin{displaymath} \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g2 \end{displaymath} Where \emph{N} is the length of the duplex. \begin{displaymath} g2=a2 + \frac{b2}{(N)^2} \end{displaymath} \begin{displaymath} a2= 0.02 \times \ln [\mbox{Mg}^{2+}] + 0.0068 \times (\ln [\mbox{Mg}^{2+}])^2 \end{displaymath} \begin{displaymath} b2= 1.18 \times \ln [\mbox{Mg}^{2+}] + 0.344 \times (\ln [\mbox{Mg}^{2+}])^2 \end{displaymath} item \textit{tanmg07} \begin{displaymath} \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g2 \end{displaymath} Where \emph{N} is the length of the duplex. \begin{displaymath} g2=a2 + \frac{b2}{(N)^2} \end{displaymath} \begin{displaymath} a2= \frac{-0.6}{N} + 0.025 \times \ln [\mbox{Mg}^{2+}] + 0.0068 \times (\ln [\mbox{Mg}^{2+}])^2 \end{displaymath} \begin{displaymath} b2= \ln [\mbox{Mg}^{2+} + 0.38 \times (\ln [\mbox{Mg}^{2+}])^2 \end{displaymath} \end{itemize} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{correction} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{oxcmg08} & DNA & Owczarzy et al.,2008 \\ & Mg>=0.0005 & Biochemistry, 47, 5336-5353. \\ & Mg<=0.6 & \\ \hline tanmg06 & DNA & Tan et al. 2006 \\ & Mg>=0.0001 & Biophysical Journal, 90, 1175-1190. \\ & Mg<=1 & \\ & oligomer & \\ & length & \\ & superior to & \\ & 6 base pairs & \\ \hline \textbf{tanmg07} & RNA & Tan et al, 2007 \\ & Mg>=0.1 & Biophysical Journal, 92, 3615-3632. \\ & Mg<=0.3 & \\ \hline \end{tabular} \end{table} \pagebreak \subsubsection{Mixed Na Mg corrections} \begin{itemize} \item \textit{owcmix08} \begin{displaymath} \frac{1}{Tm_{[\mbox{Mg}^{2+}]}} = \frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}} + a - b (\ln [\mbox{Mg}^{2+}]) + \chi_{GC} (c + d \ln [\mbox{Mg}^{2+}]) + \frac{1}{2 (Nbp-1)} \end{displaymath} \begin{displaymath} (-e + f \ln [\mbox{Mg}^{2+}] + g (\ln [\mbox{Mg}^{2+}])^{2}]) \end{displaymath} Where \emph{$\chi_{GC}$} is the frequence of GC base pairs in the duplex. \emph{Nbp} is the number of base pairs. b, c, e, f are fixed as in the magnesium correction owcmg08. \begin{displaymath} a = 3.92\cdot{}10^{-5} (0.843 - 0.352 [\mbox{Mon}^+]^{0.5} \ln [\mbox{Mon}^+]) \end{displaymath} \begin{displaymath} d = 1.42\cdot{}10^{-5} (1.279 - 4.03\cdot{}10^{-3} \ln [\mbox{Mon}^+] - 8.03\cdot{}10^{-3} \ln [\mbox{Mon}^+]^{2}) \end{displaymath} \begin{displaymath} g = 8.31\cdot{}10^{-5} (0.486 - 0.258 \ln [\mbox{Mon}^+] + 5.25\cdot{}10^{-3} \ln [\mbox{Mon}^+]^{3} \end{displaymath} \item \textit{tanmix07} \begin{displaymath} \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times ((N - 1) \times (x1 \times g1 + x2 \times g2) + g12)) \end{displaymath} Where \emph{N} is the length of the duplex. \begin{displaymath} g12 = -0.6 \times x1 \times x2 \times \ln [\mbox{Na}^+] \times \frac{\ln [(\frac{1}{x1} - 1) \times \mbox{Na}^+]}{N} \end{displaymath} See what is g1 and g2 in the sodium corrections tanna06 and tanna07 (g1) and magnesium corrections tanmg06 and tanmg07 (g2). Formula representing the fractional contribution of Na+ ions. \begin{displaymath} x1 = \frac{[\mbox{Na}^+]}{(\mbox{Na}^+ + (\frac{8.1 - 32.4}{N}) \times (5.2 - \ln [\mbox{Na}^+]) \times \mbox{Mg}^{2+})} \end{displaymath} Formula representing the fractional contribution of Mg2+ ions. \begin{displaymath} x2= 1-x1 \end{displaymath} \end{itemize} \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{correction} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{oxcmix08} & DNA & Owczarzy et al.,2008 \\ & Mg>=0.0005 & Biochemistry, 47, 5336-5353. \\ & Mg<=0.6 & \\ & Na+K+Tris/2>0 & \\ \hline \textbf{tanmix07} & DNA & Tan et al, 2007 \\ & and RNA & Biophysical Journal, 92, 3615-3632.\\ & Mg>=0.1 & \\ & Mg<=0.3 & \\ & Na+K+Tris/2>=0.1 & \\ & Na+K+Tris/2<=0.3 & \\ \hline \end{tabular} \end{table} If the user doesn't enter any ion correction, the algorithm from Owczarzy et al. (2008) will be used by default : \begin{displaymath} [\mbox{Mon}^+] = [\mbox{Na}^+] + [\mbox{k}^+] + [\mbox{Tris}^+] \end{displaymath} Where $[\mbox{Tris}^+]$ is equal to half of total tris buffer concentration. (in the option -t, it is the Tris buffer concentration which is entered). \begin{itemize} \item if $[\mbox{Mon}^+]$ = 0, a default sodium correction will be used. \item if $[\mbox{Mg}^{2+}]^0.5$ / $[\mbox{Mon}^+]$ < 0.22, a default sodium correction is used. Monovalent ion influence is dominant, divalent cations can be disregarded. \item if $[\mbox{Mg}^{2+}]^0.5$ / $[\mbox{Mon}^+]$ >= 0.22 and $[\mbox{Mg}^{2+}]^0.5$ / $[\mbox{Mon}^+]$ < 6, a default mixed Na Mg correction is used. We can have a competitive DNA or RNA binding between monovalent and divalent cations. \item if $[\mbox{Mg}^{2+}]^0.5$ / $[\mbox{Mon}^+]$ >= 6, a default magnesium correction is used. Divalent cation influence is dominant, monovalent cations can be disregarded. \end{itemize} Moreover, if the user wants to use a sodium correction but also enters a potassium, Tris buffer and/or a magnesium concentration, a sodium equivalent concentration which takes into account the other ion concentrations is computed before applying the sodium correction. Several sodium equivalence ready to use are proposed by this program : \begin{itemize} \item \textit{ahs01} \begin{displaymath} [\mbox{NaEq}^+]=[\mbox{Na}^+]+[\mbox{K}^+]+\frac{[\mbox{Tris}^+]}{2}+3.79 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]} \end{displaymath} \item \textit{mit96} \begin{displaymath} [\mbox{NaEq}^+]=[\mbox{Na}^+]+[\mbox{K}^+]+\frac{[\mbox{Tris}^+]}{2}+4 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]} \end{displaymath} \item \textit{pey00} \begin{displaymath} [\mbox{NaEq}^+]=[\mbox{Na}^+]+[\mbox{K}^+]+\frac{[\mbox{Tris}^+]}{2}+3.3 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]} \end{displaymath} \end{itemize} For further information, see the referenced articles : \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{correction} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{ahs01} & DNA & von Ahsen et al. 2001 \\ & & Clinical Chemistry, 47, 1956-1961. \\ \hline mit96 & DNA & Mitsuhashi. et al, 1996 \\ & & J. Clin. Lab. Anal, 10, 277-284.\\ \hline pey00 & DNA & Peyret, 2000 \\ & & Ph.D Thesis, Section .5.4.2, 128, Wayne State \\ & & University, Detroit, MI\\ \hline \end{tabular} \end{table} \subsection{Correction for the concentration of denaturing agents} \textsc{melting} is currently accurate when the hybridisation is performed at pH $7\pm 1$, but some temperature corrections for the formamide and DMSO concentrations exists and can be applied. However, these corrections are rough approximations and results accuracy may be lost. \subsubsection{DMSO corrections, DMSO in \%} \begin{itemize} \item \textit{ahs01} \begin{displaymath} Tm=Tm(DMSO=0)-0.75 \times DMSO \end{displaymath} \item \textit{cul76} \begin{displaymath} Tm=Tm(DMSO=0)-0.5 \times DMSO \end{displaymath} \item \textit{esc80} \begin{displaymath} Tm=Tm(DMSO=0)-0.675 \times DMSO \end{displaymath} \item \textit{mus81} \begin{displaymath} Tm=Tm(DMSO=0)-0.6 \times DMSO \end{displaymath} \end{itemize} For further information, see the referenced articles : \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{correction} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{ahs01} & DNA & von Ahsen et al. 2001 \\ & not tested & Clinical Chemistry, 47, 1956-1961. \\ & with experimental & \\ & values & \\ \hline cul76 & DNA & Cullen et al., 1976 \\ & not tested & 3, 49-62.\\ & with experimental & \\ & values & \\ \hline esc80 & DNA & Escara et al., 1980 \\ & not tested & 19, 1315-1327.\\ & with experimental & \\ & values & \\ \hline mus80 & DNA & Musielski et al., 1981 \\ & not tested & Z allg Microbiol 1981; 21, 447-456.\\ & with experimental & \\ & values & \\ \hline \end{tabular} \end{table} \pagebreak \subsubsection{formamide corrections} \begin{itemize} \item \textit{bla96} \begin{displaymath} Tm=Tm(formamide=0)+ (0.453 \times \chi_{GC} - 2.88) \times formamide \end{displaymath} Where $\chi_{GC}$ is the frequence of GC base pairs in the sequence. formamide is in mol/L \item \textit{lincorr} \begin{displaymath} Tm=Tm(formamide=0)-0.65 \times formamide \end{displaymath} Where formamide is in \%. \end{itemize} For further information, see the referenced articles : \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{correction} & \textbf{limits} & \textbf{Article} \\ \hline \textbf{bla96} & DNA & Blake and Delcourt, 1996 \\ & not tested & Vol. 24, No. 11 2095-2103 \\ & with experimental & \\ & values & \\ & formamide in mol/L& \\ \hline lincorr & DNA & McConaughy et al., 1969 \\ & not tested & Biochemistry 8, 3289-3295. \\ & with experimental & Record, M.T., Jr, 1967 \\ & in \% & Biopolymers, 5, 975-992. \\ & values & Casey et al, 1977 \\ & Formamide in & Nucleic acids research, 4, 1539-1532. \\ & \% & Hutton, 1977 \\ & & Nucleic acids research, 4, 3537-3555. \\ \hline \end{tabular} \end{table} \pagebreak \subsection{Long sequences } It is important to realise that the nearest-neighbor approach has been established on small oligonucleotides. Therefore the use of \textsc{melting} in the non-approximative mode is really accurate only for relatively short sequences (Although if the sequences are two short, let's say $<$ 6~bp, the influence of extremities becomes too important and the reliability decreases a lot). For long sequences an approximative mode has been designed. This mode is launched if the sequence length is higher than the value given by the option -T (the default threshold is 60 bp). The melting temperature can be computed by one of the following formulas: \begin{itemize} \item \textit{ahs01} \begin{displaymath} Tm = 80.4 + 0.345 \times \%GC + \log[\mbox{Na}^+] \times (17.0 - 0.135 \times \%GC) - \frac{550}{size} \end{displaymath} \item \textit{che93} \begin{displaymath} Tm = 69.3 + 0.41 \times \%GC - \frac{650}{size} \end{displaymath} \item \textit{che93corr} \begin{displaymath} Tm = 69.3 + 0.41 \times \%GC - \frac{535}{size} \end{displaymath} \item \textit{marschdot} \begin{displaymath} Tm = 81.5 + 16.6 \times \log[\mbox{Na}^+] + 0.41 \times \%GC - \frac{675}{size} \end{displaymath} \item \textit{owe69} \begin{displaymath} Tm = 87.16 + 0.345 \times \%GC + \log[\mbox{Na}^+] \times (20.17 - 0.066 \times \%GC) \end{displaymath} \item \textit{san98} \begin{displaymath} Tm = 77.1 + 11.7 \times \log[\mbox{Na}^+] + 0.41 \times \%GC - \frac{528}{size} \end{displaymath} \item \textit{wetdna91} \begin{displaymath} Tm = 81.5 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.41\% GC - \frac{500}{size} - \%Mismatching \end{displaymath} \item \textit{wetrna91} \begin{displaymath} Tm = 78 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.7\% GC - \frac{500}{size} - \%Mismatching \end{displaymath} \item \textit{wetdnarna91} \begin{displaymath} Tm = 67 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.8\% GC - \frac{500}{size} - \%Mismatching \end{displaymath} \end{itemize} For further information, see the referenced articles : \begin{table}[hc] \begin{tabular}[h]{| c | c | c |} \textbf{formula} & \textbf{limits} & \textbf{Article} \\ \hline ahs01 & DNA & von Ahsen et al. 2001\\ & no mismatch & Clinical Chemistry, 47, 1956-1961. \\ \hline che93 & DNA & Marmur et al., 1962\\ & no mismatch & Journal of molecular biology, 5, 109-118. \\ & Na=0 & Chester N et al. 1993\\ & Mg=0.0015 & Analytical Biochemistry, 209, 284-290. \\ & Tris=0.01 & \\ & K=0.05 & \\ \hline che93corr & DNA & Marmur et al., 1962\\ & no mismatch & Journal of molecular biology, 5, 109-118. \\ & Na=0 & Chester N et al. 1993\\ & Mg=0.0015 & Analytical Biochemistry, 209, 284-290. \\ & Tris=0.01 & Nicolas Von Ahsen et al. 2001\\ & K=0.05 & Clinical Chemistry, 47, 1956-1961. \\ \hline marschdot & DNA & Wetmur,1991\\ & no mismatch & Critical reviews in biochemistry \\ & & and molecular biology, 26, 227-259 \\ & & Marmur et al., 1962\\ & & Journal of molecular biology, 5, 109-118. \\ & & Chester et al., 1993\\ & & Analytical Biochemistry, 209, 284-290. \\ & & Schildkraut et al., 1965\\ & & Biopolymers, 3, 95-110. \\ & & Wahl et al., 1987\\ & & Methods Enzymol;152:399 - 407. \\ & & Britten et al.,1974\\ & & Methods Enzymol ;29:363-418. \\ & & Hall et al., 1980\\ & & J Mol Evol ;16:95-110.\\ \hline owe69 & DNA & Owen et al., 1969\\ & no mismatch & Biopolymers, 7:503-16. \\ & & Frank-Kamenetskii,1971 \\ & & Biopolymers;10:2623- 4. \\ & & Blake, 1996\\ & & Encyclopedia of molecular biology and \\ & & molecular medicine, Vol. 2., :1-19. \\ & & Blake et al.,1998\\ & & Nucleic Acids Res;26:3323-32. \\ \hline san98 & DNA & Santalucia, 1998\\ & no mismatch & Proc Nacl Acad Sci USA \\ & & 95, 1460-1465. \\ & & von Ahsen et al. 2001, \\ & & Clinical Chemistry, 47, 1956-1961. \\ \hline wetdna91 & DNA & Wetmur,1991, \\ & & Critical reviews in biochemistry \\ & & and molecular biology, 26, 227-259 \\ \hline wetrna91 & RNA & Wetmur,1991, \\ & & Critical reviews in biochemistry \\ & & and molecular biology, 26, 227-259 \\ \hline wetdnarna91 & DNA/RNA & Wetmur,1991, \\ & & Critical reviews in biochemistry \\ & & and molecular biology, 26, 227-259 \\ \hline \end{tabular} \end{table} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNAApproximativeMode} \caption{Comparison of experimental and computed Tm for various sets of DNA approximative formulas. $[\mbox{Na}^+] = 1$~M} \end{figure} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/RNAApproximativeMode} \caption{Comparison of experimental and computed Tm for various sets of RNA approximative formulas. $[\mbox{Na}^+] = 1$~M} \end{figure} \begin{figure}[h] \includegraphics[width=1\linewidth]{images/DNARNAApproximativeMode} \caption{Comparison of experimental and computed Tm for various sets of DNARNA approximative formulas. $[\mbox{Na}^+] = 1$~M, $[\mbox{nucleic acid}] = 4\cdot{}10^{-4}$~M} \end{figure} \clearpage \bibliographystyle{plain} \bibliography{melting} \section{See Also } New versions and related material can be found at \url{http://www.pasteur.fr/recherche/unites/neubiomol/meltinghome.html} \url{https://sourceforge.net/projects/melting/} \url{http://www.ebi.ac.uk/compneur-srv/melting/} You can use \textsc{melting} through a web server at \url{http://bioweb.pasteur.fr/seqanal/interfaces/melting.html} \url{http://www.ebi.ac.uk/compneur-srv/melting/melt.php} \section{Copyright } Melting is copyright \copyright 1997, 2014 by Nicolas Le Nov\`ere, Marine Dumousseau and William John Gowers. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA \section{Acknowledgements} Thanks to Richard Owczarzy for reporting typos in several thermodynamic parameters and reporting new public parameters. Nicolas Joly is an efficient and kind debugger and advisor. Catherine Letondal wrote the HTML interface to melting. Thanks to Nirav Merchant, Taejoon Kwon, Leo Schalkwyk, Mauro Petrillo, Andrew Thompson, Wong Chee Hong, Ivano Zara for their bug fixes and comments. Thanks to Richard Owczarzy for his magnesium correction. Thanks to Charles Plessy for the graphical interface files. Thanks to Daniel McGreal for the SOAP interface of MELTING at the EMBL-EBI. Thanks to Nicolas Rodriguez for the current web interface and finally thanks to the usenet helpers, particularly Olivier Dehon and Nicolas Chuche. \section{Authors } Nicolas Le Nov\`ere, Marine Dumousseau and William John Gowers, \\ EMBL-EBI, Wellcome-Trust Genome Campus Hinxton Cambridge, CB10 1SD, UK n.lenovere@gmail.com \section{History } The Java version has been rewriten from the beginning. See the file ChangeLog for the changes of the versions 4 and more recent. \end{document} MELTING5.2.0/doc/DeveloppersGuide/0000755000175000017500000000000012371207646016073 5ustar marinemarineMELTING5.2.0/doc/DeveloppersGuide/node24.html0000644000175000017500000000617112371207646020061 0ustar marinemarine Parameters for structures containing bulge loop

Parameters for structures containing bulge loop


Subnode name Attributes attributes values
bulge size X (number of nucleotides)
  sequence trinucleotide XXX/XXX
  type initiation
closure type per-A/U
    per-G/U



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node19.html0000644000175000017500000000640312371207646020063 0ustar marinemarine XML Files

XML Files



Subsections

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node3.html0000644000175000017500000001762612371207646020005 0ustar marinemarine Package layout

Package layout

  • examples
    This package contains all the main classes to test the program.
    • test
      It contains all the experimental Data and sequences to test the program.
  • melting
    This package contains the general classes used by most classes of the program. It also contains the main class which runs MELTING.
    • approximativeMethods
      It contains all the classes which implement an approximative formula to compute the melting temperature.
    • configuration
      It contains all the classes which register the option, models and corrections names. It contains the classes which manage the default options and which map the models and correction names with the matching classes.
    • correctionMethods
      It regroups some of the base implementations for ion or denaturing agent corrections.
    • exceptions
      It contains all the exceptions used in the program.
    • handlers
      It contains all the Handler classes necessary to parse the XML files.
    • ionCorrection
      • magnesiumCorrections
        It contains all the classes which implement a magnesium correction.
      • mixedNaMgCorrections
        It contains all the classes which implement a mixed sodium, magnesium correction.
      • sodiumCorrections
        It contains all the classes which implement a sodium correction.
      • sodiumEquivalence
        It contains all the classes which implement a formula to compute a sodium-equivalent concentration.
    • methodInterfaces
      It contains all the interfaces.
    • nearestNeighborModel
      It contains the class which uses a Nearest-Neighbor approach to compute the enthalpy, entropy and melting temperature.
    • otherCorrections
      • dmsoCorrections
        It contains all the classes which implement a DMSO correction.
      • formamideCorrections
        It contains all the classes which implement a formamide correction.
    • patternModels
      It contains the base implementation of each thermodynamic model.
      • cngPatterns
        It contains the class which implements a thermodynamic model for CNG repetitions computation.
      • cricksPair
        It contains the classes which implement a thermodynamic model for Crick's pairs computation.
      • InternalLoops
        It contains the classes which implement a thermodynamic model for internal loop computation.
      • longBulge
        It contains the classes which implement a thermodynamic model for long bulge loop computation.
      • longDanglingEnds
        It contains the classes which implement a thermodynamic model for long dangling end computation.
      • secondDanglingEnds
        It contains the classes which implement a thermodynamic model for two adjacent dangling end computation.
      • singleBulge
        It contains the classes which implement a thermodynamic model for single bulge loop computation.
      • singleDanglingEnds
        It contains the classes which implement a thermodynamic model for single dangling end computation.
      • singleMismatch
        It contains the classes which implement a thermodynamic model for single mismatch computation.
      • specificAcids
        It contains the classes which implement a thermodynamic model for specific or modified nucleic acids computation.
      • tandemMismatches
        It contains the classes which implement a thermodynamic model for tandem mismatches computation.
      • wobble
        It contains the classes which implement a thermodynamic model for inosine and GU base pair computation.
    • sequences
      It contains the classes which allow to represent nucleic acids and sequences and analyze them.

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node12.html0000644000175000017500000001514212371207646020054 0ustar marinemarine New ion correction

New ion correction

1) Create a new class which implements the CorrectionMethod interface or, if it is adapted, which extends the EntropyCorrection class in the melting.correctionMethods package.

The class must be created in the adapted package : melting.ionCorrection.magnesiumCorrection if it is a new magnesium correction, melting.ionCorrection.mixedNaMgCorrection if it is a new mixed monovalent correction, magnesium correction or melting.ionCorrection.sodiumCorrection if it is a new sodium correction.

If you just implement the CorrectionMethod interface, you have to implement the public methods boolean isApplicable(Environment environment) and ThermoResult correctMeltingResults(Environment environment) The first method is important to define the conditions of application of the ion correction and the second is important to correct the computed melting temperature.

The EntropyCorrection is a base implementation for ion corrections which directly correct the computed entropy and then compute te melting temperature. If you extend EntropyCorrection, you have to override the public method boolean isApplicable(Environment environment) to define the conditions of application of the ion correction.

The public method ThermoResult correctMeltingResults(Environment environment) is already implemented by EntropyCorrection but you have to override the method protected double correctEntropy(Environment environment) to correct the computed entropy.

2) Register the ion correction name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into the function private void initialiseIonCorrectionMethod() of RegisterMethods this following line :

private void initialiseIonCorrectionMethod(){
		[...]
		
		ionCorrection.put("sodiumCorrection-Name", 
		                               Class-Name.class);
	}

3) Don't forget to add a private static String instance variable in your class. This String represents the correction formula you applied to the computed melting temperature or the computed entropy and must be printed if the verbose mode is required by the user.

// Create a private static String which represents the 
// correction formula
private static String correctionFormula = "formula";

[...]

// To print the article reference of the correction 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "article 
                           reference of the correction");

// To print the correction formula (the private static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                  correctionFormula);

[...]
}

4) In case of sodium corrections, you can use the method public static computesNaEquivalent(environment) of the Helper class in melting package to convert the sodium concentration entered by the user into a sodium equivalent concentration which takes into account the other cations entered by the user.

double NaEq = Helper.computesNaEquivalent(environment);

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node9.html0000644000175000017500000003032512371207646020002 0ustar marinemarine How to create a new duplex structure

How to create a new duplex structure

1) Create a new package with the name of the structure.

2) Create a new instance variable private static HashMap<String, Class<? extends PatternComputationMethod» newStructureMethod of the class RegisterMethods in the melting.configuration package.

/**
* HasMap newStructureMethod : contains all the methods 
* for the new structure computation.
*/
	private static HashMap<String, Class<? extends 
	        PatternComputationMethod>> newStructureMethod = 
	new HashMap<String, Class<? extends PatternComputationMethod>>();

3) Create a new method in the RegisterMethod class to initialise the <String, Class<? extends PatternComputationMethod» newStructureMethod you created. It must contains all the relationships between the new model names and the matching implemented class:

private void initialisenewStructureMethods(){
		newStructureMethod.put("model1-Name", classModel1-Name.class);
		newStructureMethod.put("model2-Name", classModel2-Name.class);
		newStructureMethod.put("model3-Name", classModel3-Name.class);
		[...]
	}

4) Call this method in the constructor of RegisterMethod :

public RegisterMethods(){
		[...]
		
		initialisenewStructureMethods();
	}

5) Create a new public static final String as instance variable of the OptionManagement class in the melting.configuration package. This String represents the new option name you choose to change the default model used to compute the new structure.

/**
* Option name to choose another method to compute the 
* new structure.
*/
	public static final String newStructureOption-Name = 
	                                       "option-name";

6) Fix the default model name to use for each type of hybridization. You have to add the following lines into the following methods of OptionManagement :

/**
* initialises the DNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialisesDNADefaultOptions() {
		[...]
		this.DNADefaultOptions.put(newStructureOption-Name, 
		                          "DNA-defaultModel-Name");

	}
	
/**
* initialises the RNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseRNADefaultOptions() {
		[...]
		this.RNADefaultOptions.put(newStructureOption-Name, 
		                          "RNA-defaultModel-Name");

	}
	
/**
* initialises the hybridDefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseHybridDefaultOptions() {
		[...]
		this.hybridDefaultOptions.put(newStructureOption-Name, 
		                         "DNA/RNA-defaultModel-Name");
		
	}
	
/**
* initialises the mRNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseMRNADefaultOptions() {
		[...]
		this.mRNADefaultOptions.put(newStructureOption-Name, 
		                          "mRNA-defaultModel-Name");

	}

7) Register the new option in the HashMap registerPatternModels of OptionManagement. You just have to add this following line into the method private void initialiseRegisterPatternModels() of OptionManagement :

/**
* Initialises the registerPatternModels HashMap of the OptionManagement object.
*/
private void initialiseRegisterPatternModels(){
	[...]
		
registerPatternModels.add(newStructureOption-Name);
}

8) Add in the method private void initialisePatternModels() of RegsiterMethods the following line to register the new structure.

	private void initialisePatternModels(){
		[...]
		
		// It creates a relationship between the option name 
		// for the new structure and the HashMap containing 
		// the models and the class which can compute the new 
		// structure.
		PatternModel.put(OptionManagement.newStructureMethod, 
		                                 newStructureMethod);

9) Add a new method in the NucleotiSequences class in the melting.sequences package to be abble to recognize if a structure between two positions in the duplex matches the new structure you created.

// new method to recognize the new structure in the duplex
public boolean isNewStructure(int pos1, int pos2){

[if the subsequences between the positions pos1 and pos2
in the duplex match the new structure, you must return true.]

}

10) Create a new private PatternComputationMethod instance variable in the NearestNeighborMode class in the melting.nearestNeighborMode package. This new instance represents an object PatternComputationMethod which is a new instance of one of your implemented class which can compute the new structure.

/**
* PatternComputationMethod newStructureMethod : represents 
* the model for new structure computation.
*/
	private PatternComputationMethod newStructureMethod;

11) Create a new method in the NearestNeighborMode class to initialise the PatternComputationMethod newStructureMethod :

private void initialiseNewStructureMethod(){
		// Get the option name (public static final instance 
		// variable of OptionManagement) which allows to change 
		// the model to compute the new structure.
		String optionName = OptionManagement.newStructureOption-Name;
		
		// Get the model name (model name) which allows to change 
		// the model to compute the new structure and initialise the 
		// PatternComputationMethod newStructureMethod.
		String methodName = this.environment.getOptions().get(optionName);
		this.newStructureMethod = initialiseMethod(optionName, methodName);
	}

12) If the new structure you added contains perfectly matching base pairs, maybe you have to change the method private int [] getPositionsPattern(int pos1) of the NearestNeighborMode class.

This method defines the positions of a structure in the duplex (a perfectly matching structure or a structure composed of non perfectly matching base pairs or composed of modified nucleic acid(s)).

If you need the adjacent base pairs to the non perfectly matching base pair or the modified nucleic acid, you can add a method which corrects the positions of the structure in the duplex, in the class computing the new structure. (see the following example and the Javadoc)

private int[] correctPositions(int pos1, int pos2, 
                                int duplexLength){
		if (pos1 > 0){
			pos1 --;
		}
		if (pos2 < duplexLength - 1){
			pos2 ++;
		}
		int [] positions = {pos1, pos2};
		return positions;
	}

13) Change the method private PatternComputationMethod getAppropriatePatternModel(int [] positions) of NearestNeighborMode to add your new structure initialisation.

// Method to get the adapted PatternComputationMethod to 
// compute the structure defined at the positions int [] 
// positions.
private PatternComputationMethod getAppropriatePatternModel
                                        (int [] positions){

// if the new structure is always a terminal structure, you 
// can change the method here.
if (positions[0] == 0 || positions[1] == 
         environment.getSequences().getDuplexLength() - 1){

[...]
  // call the NucleotidSequences method to recognize the identity 
  // of the new structure
  else if (environment.getSequences().isNewStructure(positions[0], 
                                                   positions[1])){
  
    if (this.newStructureMethod == null){
		initialiseNewStructureMethod(); // initialise the 
		                                //PatternComputationMethod
		                                // newStructureMethod
	}
	return this.newStructureMethod;
  }
}

// if the structure is not always a terminal structure, you can 
// change the method here.
[...]

  // call the NucleotidSequences method to recognize the identity 
  // of the new structure
  else if (environment.getSequences().isNewStructure(positions[0], 
                                                   positions[1])){
  
    if (this.newStructureMethod == null){
		initialiseNewStructureMethod(); // initialise the 
		                                //PatternComputationMethod
		                                // newStructureMethod
	}
	return this.newStructureMethod;
  }
  [...]
}

14) Create the new class(es) representing your model(s) for the new structure as it is explained in the section How to add new thermodynamic model.

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node15.html0000644000175000017500000001035112371207646020054 0ustar marinemarine How to add new ion and denaturing agent species

How to add new ion and denaturing agent species

1) Create a new method in the Environment class from the melting package. This method must facilitate the usage of the new ion or denaturing agent species concentration in the program.

public double getNewSpecies() {
		if (concentrations.containsKey("newSpecies-Name")){
			return concentrations.get("newSpecies-Name");
		}
		return 0;
	}

2) If the new species concentration is a "required ion concentration", that's to say the new species can be the only one species in the solution (no other ions are necessary), you have to change the method private boolean isRequiredConcentrations() in the Environment class.

private boolean isRequiredConcentrations(){
		double Na = 0;
		double Mg = 0;
		double K = 0;
		double Tris = 0;
		
		// The new species must be initialised
		double NewSpecies = 0;
		
		if (concentrations.containsKey("Na")){
			Na = concentrations.get("Na");
		}
		if (concentrations.containsKey("Mg")){
			Mg = concentrations.get("Mg");
		}
		if (concentrations.containsKey("K")){
			K = concentrations.get("K");
		}
		if (concentrations.containsKey("Tris")){
			Tris = concentrations.get("Tris");
		}
		
		// To get the concentration of the new species
		if (concentrations.containsKey("newSpecies")){
			Tris = concentrations.get("newSpecies");
		}
		
		// the new species concentration must be strictly positive
		if (Na > 0 || K > 0 || Mg > 0 || Tris > 0 || newSpecies > 0){
			return true;
		}
		return false;
	}

Now, the future steps depend on the identity of the new species you want to add.



Subsections

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/DeveloppersGuide.css0000644000175000017500000000200012371207646022043 0ustar marinemarine/* Century Schoolbook font is very similar to Computer Modern Math: cmmi */ .MATH { font-family: "Century Schoolbook", serif; } .MATH I { font-family: "Century Schoolbook", serif; font-style: italic } .BOLDMATH { font-family: "Century Schoolbook", serif; font-weight: bold } /* implement both fixed-size and relative sizes */ SMALL.XTINY { font-size : xx-small } SMALL.TINY { font-size : x-small } SMALL.SCRIPTSIZE { font-size : smaller } SMALL.FOOTNOTESIZE { font-size : small } SMALL.SMALL { } BIG.LARGE { } BIG.XLARGE { font-size : large } BIG.XXLARGE { font-size : x-large } BIG.HUGE { font-size : larger } BIG.XHUGE { font-size : xx-large } /* heading styles */ H1 { } H2 { } H3 { } H4 { } H5 { } /* mathematics styles */ DIV.displaymath { } /* math displays */ TD.eqno { } /* equation-number cells */ /* document-specific styles come next */ DIV.navigation { } PRE.preform { } SPAN.textit { font-style: italic } SPAN.arabic { } SPAN.textbf { font-weight: bold } MELTING5.2.0/doc/DeveloppersGuide/node21.html0000644000175000017500000001116712371207646020057 0ustar marinemarine List of existing nodes and attributes

List of existing nodes and attributes


Node name Attributes attributes values
data type crick
    single-mismatch
    tandem-mismatch
    long-mismatch
    modified-nucleotides
    repeats
    single-bulge-loop
    long-bulge-loop
    single-dangling-end
    double-dangling-end
    long-dangling-end
    wobble



Subsections

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node10.html0000644000175000017500000001243512371207646020054 0ustar marinemarine How to add new nucleic acids

How to add new nucleic acids

1) Add the name to the new nucleic acid in the SpecificAcidNames enum in the melting.sequences package :

public enum SpecificAcidNames {

	inosine, lockedNucleicAcid, hydroxyadenine, azobenzene, 
	newNucleicAcidName
}

2) Register the new nucleic acid syntax in the ArrayList existingNucleicAcids of BasePair in the melting.sequences package. You just have to add the following line into the method public static void initialiseNucleicAcidList() of BasePair :

/**
* initialises the ArrayList existingNucleicAcids of the 
* BasePair class.
*/
	public static void initialiseNucleicAcidList(){
		[...] 
		
		// You have to choose a syntax (String representation) 
		// of the new nucleic acid in the String sequence.
		// It is this syntax which will be recognized by the 
		// program when it analyzes the sequences.
		existingNucleicAcids.add("newAcid-syntax");
	}

3) Create a relationship between the nucleic acid syntax in the ArrayList existingNucleicAcids of BasePair and the nucleic acid name registered in the SpecificAcidNames enum. You have to add the following line into the method public static void initialiseModifiedAcidHashmap() of NucleotidSequences in the melting.sequences package :

/**
* initialises the HasMap modifiedAcidNames of the 
* NucleotiSequences class.
*/
	public static void initialiseModifiedAcidHashmap(){
		[...]
		
		modifiedAcidNames.put("newAcid-syntax", 
		    SpecificAcidNames.newNucleicAcidName);
	}

4) Create a new class to manage the computation of the new nucleic acid as it is explained in the section How to add new thermodynamic model. (a new nucleic acid is considered as a new structure in the computation of the enthalpy and entropy of the Crick's pair containing the new nucleic acid.)

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node2.html0000644000175000017500000000475612371207646020004 0ustar marinemarine Introduction

Introduction

This document describes the general layout of the code and can help the developpers to quickly add new models, corrections into the program. The API is documented in the Javadoc.If you want to see the details about the different models and corrections and the program usages, you can read the MELTING documentation.



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node23.html0000644000175000017500000001520212371207646020053 0ustar marinemarine Parameters for structures containing wobble base pair, single mimsatch, tandem mismatches or internal loop

Parameters for structures containing wobble base pair, single mimsatch, tandem mismatches or internal loop


Subnode name Attributes attributes values
mismatch sequence crick's pair XX/XX
    YRR/RRY
    RYY/YYR
    YYR/RYY
    YRY/RYR
    RRY/YYR
  size X (number of nucleotides)
  type initiation
    first-non-canonical-pair
  loop 1x2
    1xn-n>2
    2x3
    others-non-2x2
    1x1
  closing G/C
    C/G
    U/A
    A/U
    not-G/C
closure type per-A/U
    per-G/U
asymetry    
penalty type G/G-adjacent-AA-or-nonCanonicalPyrimidine
    AG-GA-UU-adjacent-UU-CU-CC-AA
parameters sequence A/A
    G/G
    U/U

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node8.html0000644000175000017500000000653412371207646020006 0ustar marinemarine Thermodynamic model for inosine computation

Thermodynamic model for inosine computation

If it is possible, you directly can create a new class which extends the InosineNNMethod class (melting.patternModels.wobble).

The InosineNNMethod class already implements the following public functions of the PatternComputationMethod interface.: ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result), and isMissingParameters(NucleotidSequences sequences, int pos1, int pos2).

An InosineNNMethod can compute the enthalpy and entropy of a Crick's pair containing an inosine base by adding the thermodynamic parameters for each Crick's pair containing an inosine base. The implemented function isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) can determine if a thermodynamic parameter for one of the Crick's pair containing an inosine base is missing.

Finally, the implemented function int[] correctPositions(int pos1, int pos2, int duplexLength) is necessary to take into account the adjacent base pairs of the base pair containing the inosine.



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node1.html0000644000175000017500000000723012371207646017771 0ustar marinemarine Contents

Contents



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node7.html0000644000175000017500000000664212371207646020005 0ustar marinemarine Thermodynamic model for single bulge loop computation

Thermodynamic model for single bulge loop computation

If it is possible, you directly can create a new class which extends the GlobalSingleBuleLoop class (melting.patternModels.singleBulge).

The GlobalSingleBuleLoop class already implements the following public functions of the PatternComputationMethod interface.: ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result), and isMissingParameters(NucleotidSequences sequences, int pos1, int pos2).

A GlobalSingleBuleLoop can compute the enthalpy and entropy of a single bulge loop by adding the thermodynamic parameters for the trinucleotide containing the single bulge loop. The implemented function isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) can determine if a thermodynamic parameter for the trinucleotide containing the single bulge loop is missing.

Finally, the implemented function int[] correctPositions(int pos1, int pos2, int duplexLength) is necessary to take into account the adjacent base pairs of the single bulge loop.



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node5.html0000644000175000017500000002644412371207646020005 0ustar marinemarine How to add new thermodynamic model

How to add new thermodynamic model

1) Creates a new class which implements the PatternComputationMethod interface or which extends the PatternComputation class in the melting.patternModels package.

If the structure computed by the new class is already registered by the program, you can create your class in the appropriate package (cngPatterns, cricksPair, InternalLoops, longBulge, longDanglingEnds, secondDanglingEnds, singleBulge, singleDanglingEnds, singleMismatch, specificAcids, tandemMismatches or wobble).

The PatternComputation class contains all the base implementations of each PatternComputationMethod method except for this function : boolean isApplicable(Environment environment, int pos1, int pos2).

You have to implement this method to compute the enthalpy and entropy of a motif in the duplex. You also have to override the function boolean isApplicable(Environment environment, int pos1,int pos2) to define the conditions of application of the new thermodynamic model.

2) Always register the new model in the RegisterMethod class in the melting.configuration package. Depending on which structure in the duplex your new model computes, you will have to add one of these following lines :

  • New model for Crick's pairs computation

    private void initialiseCricksMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            cricksMethod.put("model-Name", 
                             ClassName.class);
    	}
    

  • New model for single mismatch computation

    private void initialiseSingleMismatchMethods(){
    		[...]
    		
    		// To map the model name to the class which implements it.
            singleMismatchMethod.put("model-Name", ClassName.class);
    	}
    

  • New model for tandem mismatches computation

    private void initialiseTandemMismatchMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            tandemMismatchMethod.put("model-Name", 
                                   ClassName.class);
    	}
    

  • New model for GU base pairs computation

    private void initialiseWobbleMismatchMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            wobbleMethod.put("model-Name", 
                            ClassName.class);
    	}
    

  • New model for internal loop computation

    private void initialiseInternalLoopMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            internalLoopMethod.put("model-Name", 
                                   ClassName.class);
    	}
    

  • New model for single bulge loop computation

    private void initialiseSingleBulgeLoopMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            singleBulgeLoopMethod.put("model-Name", 
                                      ClassName.class);
    	}
    

  • New model for long bulge loop computation

    private void initialiseLongBulgeLoopMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            longBulgeLoopMethod.put("model-Name", 
                                    ClassName.class);
    	}
    

  • New model for single dangling end computation

    private void initialiseSingleDanglingEndMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            singleDanglingEndMethod.put("model-Name", 
                                        ClassName.class);
    	}
    

  • New model for double dangling end computation

    private void initialiseDoubleDanglingEndMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            doubleDanglingEndMethod.put("model-Name", 
                                        ClassName.class);
    	}
    

  • New model for long dangling end computation

    private void initialiseLongDanglingEndMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            longDanglingEndMethod.put("model-Name", 
                                      ClassName.class);
    	}
    

  • New model for CNG repeats computation

    private void initialiseCNGRepeatsMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            CNGRepeatsMethod.put("model-Name", 
                                ClassName.class);
    	}
    

  • New model for inosine computation

    private void initialiseInosineMethods(){
    		[...]
    		
    		// To map the model name to the class 
    		// which implements it.
            inosineMethod.put("model-Name", 
                              ClassName.class);
    	}
    

  • New model for azobenzene computation

    private void initialiseAzobenzeneMethods(){
    		[...]
    		
    		// To map the model name to the class 
    		// which implements it.
            azobenzeneMethod.put("model-Name", 
                                ClassName.class);
    	}
    

  • New model for locked nucleic acid computation

    private void initialiseLockedAcidMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            lockedAcidMethod.put("model-Name", 
                                ClassName.class);
    	}
    

  • New model for hydroxyadenosine computation

    private void initialiseHydroxyadenosineMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            hydroxyadenosineMethod.put("model-Name", 
                                      ClassName.class);
    	}
    

3) Create a public static String defaultFileName as instance variable of the class. It represents the name of the XML file containing the thermodynamic parameters for this model. You must print it if the user requires the verbose mode. You can create another public static String which contains the thermodynamic formula of the model and print it during the verbose mode.

For each message you want to print during the verbose mode, you must write this line : OptionManagement.meltingLogger.log(Level.FINE, "message to print");

4) You always must override or implement this function : void initialiseFileName(String methodName). It is necessary to write that the new class can use the thermodynamic parameters of its default File or use the thermodynamic parameters of another file required by the user.

@Override
	public void initialiseFileName(String methodName){
		super.initialiseFileName(methodName);
		
		if (this.fileName == null){
			this.fileName = defaultFileName; // The public static String
			                                 // of this class.
		}
	}

Some base implementations have been written for some non specific thermodynamic models, maybe your new class can extend one of the following base implementations. (but you always have to do the steps 1 to 4)



Subsections
Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node13.html0000644000175000017500000001352612371207646020061 0ustar marinemarine New sodium equivalence formula

New sodium equivalence formula

1) Create a new class (in the melting.ionCorrection.sodiumEquivalence package) which implements the SodiumEquivalenceMethod interface or, if it is adapted, which extends the SodiumEquivalent class in the melting.ionCorrection.sodiumEquivalence package.

If you just implement the SodiumEquivalenceMethod interface, you have to implement the public methods double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP) and boolean isApplicable(HashMap<String, String> options).

The first is important to compute a sodium equivalence depending on the ions entered by the user. The second method is important to define the conditions of application of the sodium equivalent formula.

The SodiumEquivalent is a base implementation for sodium equivalence computation If you extend SodiumEquivalent, you have to override the public method boolean isApplicable(HashMap<String, String> options) to define the conditions of application of the sodium equivalence. The public method double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP) has to be implemented to compute the sodium equivalence.

2) Register the sodium equivalence name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into the function private void initialiseNaEqMethods() of RegisterMethods this following line :

private void initialiseNaEqMethods(){
		[...]
		
		NaEqMethod.put("sodiumEquivalence-Name", Class-Name.class);
	}

3) Don't forget to add a private static String instance variable in your class. This String represents the correction formula you used to compute the sodium equivalent concentration and must be printed if the verbose mode is required by the user.

// Create a private static String which represents the 
// sodium equivalence formula.
private static String equivalenceFormula = "formula";

[...]

// To print the article reference of the sodium equivalence 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "article 
                                reference of the formula");

// To print the correction formula (the private static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                      equivalenceFormula);

[...]
}

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node4.html0000644000175000017500000001423412371207646017776 0ustar marinemarine How to add new approximative formulas

How to add new approximative formulas

1) Creates a new class which implements the MeltingComputationMethod interface or which extends the ApproximativeMode class in the melting.approximativeMethods package.

The ApproximativeMode class already implements the public functions RegisterMethods getRegister() and void setUpVariables(HashMap<String, String> options) of the MeltingComputationMethod interface. This last method is useful to compute an equivalent sodium concentration if other cations than sodium are entered by the user.

If you extend the ApproximativeMode class, you just need to implement the public functions ThermoResult computesThermodynamics() and boolean isApplicable() of the MeltingComputationMethod interface. These methods are respectively important to compute the melting temperature with the approximative formula and to define the conditions of application of this formula. (read the Javadoc for further information). You also can override the different ApproximativeMode methods.

If you don't extend the ApproximativeMode class, you have to implement all the MeltingComputationMethod methods. (RegisterMethods getRegister(), void setUpVariables(HashMap<String, String> options), ThermoResult computesThermodynamics() and boolean isApplicable()).

Don't forget to add a private static String as instance variable of the class. This String must represent the approximative formula and must be printed when the verbose mode is required by the user (see the following example).

// Create a private static String which represents the 
// approximative formula
private static String temperatureFormula = "formula";

[...]

public ThermoResult computesThermodynamics(){

// To print the article reference of the approximative 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "from 
                                Ahsen et al. (2001)");

// To print the approximative formula (the private 
 // static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                  temperatureFormula);

[...]
}

2) Register the approximative formula name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add in the function private void initialiseApproximativeMethods() of RegisterMethods this following line :

private void initialiseApproximativeMethods(){
		[...]
		
		// To map the formula name to the class which 
		// implements it.
        approximativeMethod.put("formula-Name", 
                                  ClassName.class);
	}

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node18.html0000644000175000017500000001277412371207646020072 0ustar marinemarine How to change the default textitMelting options

How to change the default textitMelting options

You can change the default textitMelting options in the OptionManagement class from the melting.configuration package. There are different default oprions for each type of hybridization.

	/**
	 * initialises the DNADefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialisesDNADefaultOptions() {
		this.DNADefaultOptions.put(NNMethod, "san04");
		this.DNADefaultOptions.put(singleMismatchMethod, "allsanpey");
		this.DNADefaultOptions.put(tandemMismatchMethod, "allsanpey");
		this.DNADefaultOptions.put(internalLoopMethod, "san04");
		this.DNADefaultOptions.put(singleDanglingEndMethod, "bom00");
		this.DNADefaultOptions.put(doubleDanglingEndMethod, "sugdna02");
		this.DNADefaultOptions.put(singleBulgeLoopMethod, "tan04");
		this.DNADefaultOptions.put(longDanglingEndMethod, "sugdna02");
		this.DNADefaultOptions.put(longBulgeLoopMethod, "san04");
		this.DNADefaultOptions.put(approximativeMode, "wetdna91");
		this.DNADefaultOptions.put(DMSOCorrection, "ahs01");
		this.DNADefaultOptions.put(formamideCorrection, "bla96");
		this.DNADefaultOptions.put(inosineMethod, "san05");
		this.DNADefaultOptions.put(hydroxyadenineMethod, "sug01");
		this.DNADefaultOptions.put(azobenzeneMethod, "asa05");
		this.DNADefaultOptions.put(lockedAcidMethod, "mct04");
		this.DNADefaultOptions.put(NaEquivalentMethod, "ahs01");

	}
	
	/**
	 * initialises the RNADefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialiseRNADefaultOptions() {
		this.RNADefaultOptions.put(NNMethod, "xia98");
		this.RNADefaultOptions.put(singleMismatchMethod, "zno07");
		this.RNADefaultOptions.put(wobbleBaseMethod, "tur99");
		this.RNADefaultOptions.put(tandemMismatchMethod, "tur06");
		this.RNADefaultOptions.put(internalLoopMethod, "tur06");
		this.RNADefaultOptions.put(singleBulgeLoopMethod, "tur06");
		this.RNADefaultOptions.put(longBulgeLoopMethod, "tur06");
		this.RNADefaultOptions.put(CNGMethod, "bro05");
		this.RNADefaultOptions.put(approximativeMode, "wetrna91");
		this.RNADefaultOptions.put(inosineMethod, "zno07");
		this.RNADefaultOptions.put(NaEquivalentMethod, "ahs01");
		this.RNADefaultOptions.put(DMSOCorrection, "ahs01");
		this.RNADefaultOptions.put(formamideCorrection, "bla96");
		this.RNADefaultOptions.put(singleDanglingEndMethod, "ser08");
		this.RNADefaultOptions.put(doubleDanglingEndMethod, "ser06");
		this.RNADefaultOptions.put(longDanglingEndMethod, "sugrna02");

	}
	
	/**
	 * initialises the hybridDefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialiseHybridDefaultOptions() {
		this.hybridDefaultOptions.put(NNMethod, "sug95");
		this.hybridDefaultOptions.put(approximativeMode, "Wetdnarna91");
		this.hybridDefaultOptions.put(NaEquivalentMethod, "ahs01");
		this.hybridDefaultOptions.put(DMSOCorrection, "ahs01");
		this.hybridDefaultOptions.put(formamideCorrection, "bla96");
		
	}
	
	/**
	 * initialises the mRNADefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialiseMRNADefaultOptions() {
		this.mRNADefaultOptions.put(NNMethod, "tur06");
		this.mRNADefaultOptions.put(NaEquivalentMethod, "ahs01");
		this.mRNADefaultOptions.put(DMSOCorrection, "ahs01");
		this.mRNADefaultOptions.put(formamideCorrection, "bla96");

	}



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node26.html0000644000175000017500000000545412371207646020066 0ustar marinemarine Parameters for structures containing CNG repeats

Parameters for structures containing CNG repeats


Subnode name Attributes attributes values
CNG sequence CNG pattern XXX
  repeats 2 to 7



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node29.html0000644000175000017500000000477512371207646020076 0ustar marinemarine How to change the default ion corrections

How to change the default ion corrections

You can change the default ion corrections in the method public CorrectionMethod getIonCorrectionMethod (Environment environment) of the class RegisterMethod from the melting.configuration package.



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node25.html0000644000175000017500000000665512371207646020071 0ustar marinemarine Parameters for structures containing specific nucleic acids

Parameters for structures containing specific nucleic acids


Subnode name Attributes attributes values
modified sequence XXX/XX or XXXX/XX
  type trans
    cys
  sens 3
    5
closure type per-A/U
    per-G/U
terminal type per-I/U



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/WARNINGS0000644000175000017500000000013112371207646017241 0ustar marinemarineNo implementation found for style `fontenc' No implementation found for style `graphicx' MELTING5.2.0/doc/DeveloppersGuide/node22.html0000644000175000017500000000662212371207646020060 0ustar marinemarine Parameters for perfectly matching structures

Parameters for perfectly matching structures


Subnode name Attributes attributes values
neighbor sequence crick's pair XX/XX
initiation type one-GC-Pair
    all-AT-pairs
    per-A/T
    perG/C
terminal type per-A/U
    per-A/T
    5-T/A



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/index.html0000644000175000017500000022547612371207646020110 0ustar marinemarine MELTING - development guide

MELTING - development guide

Marine Dumousseau

Nicolas Le Novère

lenov@ebi.ac.uk

August 2009


Contents

Introduction

This document describes the general layout of the code and can help the developpers to quickly add new models, corrections into the program. The API is documented in the Javadoc.If you want to see the details about the different models and corrections and the program usages, you can read the MELTING documentation.

Package layout

  • examples
    This package contains all the main classes to test the program.
    • test
      It contains all the experimental Data and sequences to test the program.
  • melting
    This package contains the general classes used by most classes of the program. It also contains the main class which runs MELTING. This package also contains the CompatibleMain class which allow the user to use MELTING 5 with the MELTING 4 option syntax (except for the option '-q')
    • approximativeMethods
      It contains all the classes which implement an approximative formula to compute the melting temperature.
    • configuration
      It contains all the classes which register the option, models and corrections names. It contains the classes which manage the default options and which map the models and correction names with the matching classes.
    • correctionMethods
      It regroups some of the base implementations for ion or denaturing agent corrections.
    • exceptions
      It contains all the exceptions used in the program.
    • handlers
      It contains all the Handler classes necessary to parse the XML files.
    • ionCorrection
      • magnesiumCorrections
        It contains all the classes which implement a magnesium correction.
      • mixedNaMgCorrections
        It contains all the classes which implement a mixed sodium, magnesium correction.
      • sodiumCorrections
        It contains all the classes which implement a sodium correction.
      • sodiumEquivalence
        It contains all the classes which implement a formula to compute a sodium-equivalent concentration.
    • methodInterfaces
      It contains all the interfaces.
    • nearestNeighborModel
      It contains the class which uses a Nearest-Neighbor approach to compute the enthalpy, entropy and melting temperature.
    • otherCorrections
      • dmsoCorrections
        It contains all the classes which implement a DMSO correction.
      • formamideCorrections
        It contains all the classes which implement a formamide correction.
    • patternModels
      It contains the base implementation of each thermodynamic model.
      • cngPatterns
        It contains the class which implements a thermodynamic model for CNG repetitions computation.
      • cricksPair
        It contains the classes which implement a thermodynamic model for Crick's pairs computation.
      • InternalLoops
        It contains the classes which implement a thermodynamic model for internal loop computation.
      • longBulge
        It contains the classes which implement a thermodynamic model for long bulge loop computation.
      • longDanglingEnds
        It contains the classes which implement a thermodynamic model for long dangling end computation.
      • secondDanglingEnds
        It contains the classes which implement a thermodynamic model for two adjacent dangling end computation.
      • singleBulge
        It contains the classes which implement a thermodynamic model for single bulge loop computation.
      • singleDanglingEnds
        It contains the classes which implement a thermodynamic model for single dangling end computation.
      • singleMismatch
        It contains the classes which implement a thermodynamic model for single mismatch computation.
      • specificAcids
        It contains the classes which implement a thermodynamic model for specific or modified nucleic acids computation.
      • tandemMismatches
        It contains the classes which implement a thermodynamic model for tandem mismatches computation.
      • wobble
        It contains the classes which implement a thermodynamic model for inosine and GU base pair computation.
    • sequences
      It contains the classes which allow to represent nucleic acids and sequences and analyze them.

How to add new approximative formulas

1) Creates a new class which implements the MeltingComputationMethod interface or which extends the ApproximativeMode class in the melting.approximativeMethods package.

The ApproximativeMode class already implements the public functions RegisterMethods getRegister() and void setUpVariables(HashMap<String, String> options) of the MeltingComputationMethod interface. This last method is useful to compute an equivalent sodium concentration if other cations than sodium are entered by the user.

If you extend the ApproximativeMode class, you just need to implement the public functions ThermoResult computesThermodynamics() and boolean isApplicable() of the MeltingComputationMethod interface. These methods are respectively important to compute the melting temperature with the approximative formula and to define the conditions of application of this formula. (read the Javadoc for further information). You also can override the different ApproximativeMode methods.

If you don't extend the ApproximativeMode class, you have to implement all the MeltingComputationMethod methods. (RegisterMethods getRegister(), void setUpVariables(HashMap<String, String> options), ThermoResult computesThermodynamics() and boolean isApplicable()).

Don't forget to add a private static String as instance variable of the class. This String must represent the approximative formula and must be printed when the verbose mode is required by the user (see the following example).

// Create a private static String which represents the 
// approximative formula
private static String temperatureFormula = "formula";

[...]

public ThermoResult computesThermodynamics(){

// To print the article reference of the approximative 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "from 
                                Ahsen et al. (2001)");

// To print the approximative formula (the private 
 // static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                  temperatureFormula);

[...]
}

2) Register the approximative formula name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add in the function private void initialiseApproximativeMethods() of RegisterMethods this following line :

private void initialiseApproximativeMethods(){
		[...]
		
		// To map the formula name to the class which 
		// implements it.
        approximativeMethod.put("formula-Name", 
                                  ClassName.class);
	}

How to add new thermodynamic model

1) Creates a new class which implements the PatternComputationMethod interface or which extends the PatternComputation class in the melting.patternModels package.

If the structure computed by the new class is already registered by the program, you can create your class in the appropriate package (cngPatterns, cricksPair, InternalLoops, longBulge, longDanglingEnds, secondDanglingEnds, singleBulge, singleDanglingEnds, singleMismatch, specificAcids, tandemMismatches or wobble).

The PatternComputation class contains all the base implementations of each PatternComputationMethod method except for this function : boolean isApplicable(Environment environment, int pos1, int pos2).

You have to implement this method to compute the enthalpy and entropy of a motif in the duplex. You also have to override the function boolean isApplicable(Environment environment, int pos1,int pos2) to define the conditions of application of the new thermodynamic model.

2) Always register the new model in the RegisterMethod class in the melting.configuration package. Depending on which structure in the duplex your new model computes, you will have to add one of these following lines :

  • New model for Crick's pairs computation

    private void initialiseCricksMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            cricksMethod.put("model-Name", 
                             ClassName.class);
    	}
    

  • New model for single mismatch computation

    private void initialiseSingleMismatchMethods(){
    		[...]
    		
    		// To map the model name to the class which implements it.
            singleMismatchMethod.put("model-Name", ClassName.class);
    	}
    

  • New model for tandem mismatches computation

    private void initialiseTandemMismatchMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            tandemMismatchMethod.put("model-Name", 
                                   ClassName.class);
    	}
    

  • New model for GU base pairs computation

    private void initialiseWobbleMismatchMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            wobbleMethod.put("model-Name", 
                            ClassName.class);
    	}
    

  • New model for internal loop computation

    private void initialiseInternalLoopMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            internalLoopMethod.put("model-Name", 
                                   ClassName.class);
    	}
    

  • New model for single bulge loop computation

    private void initialiseSingleBulgeLoopMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            singleBulgeLoopMethod.put("model-Name", 
                                      ClassName.class);
    	}
    

  • New model for long bulge loop computation

    private void initialiseLongBulgeLoopMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            longBulgeLoopMethod.put("model-Name", 
                                    ClassName.class);
    	}
    

  • New model for single dangling end computation

    private void initialiseSingleDanglingEndMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            singleDanglingEndMethod.put("model-Name", 
                                        ClassName.class);
    	}
    

  • New model for double dangling end computation

    private void initialiseDoubleDanglingEndMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            doubleDanglingEndMethod.put("model-Name", 
                                        ClassName.class);
    	}
    

  • New model for long dangling end computation

    private void initialiseLongDanglingEndMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            longDanglingEndMethod.put("model-Name", 
                                      ClassName.class);
    	}
    

  • New model for CNG repeats computation

    private void initialiseCNGRepeatsMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            CNGRepeatsMethod.put("model-Name", 
                                ClassName.class);
    	}
    

  • New model for inosine computation

    private void initialiseInosineMethods(){
    		[...]
    		
    		// To map the model name to the class 
    		// which implements it.
            inosineMethod.put("model-Name", 
                              ClassName.class);
    	}
    

  • New model for azobenzene computation

    private void initialiseAzobenzeneMethods(){
    		[...]
    		
    		// To map the model name to the class 
    		// which implements it.
            azobenzeneMethod.put("model-Name", 
                                ClassName.class);
    	}
    

  • New model for locked nucleic acid computation

    private void initialiseLockedAcidMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            lockedAcidMethod.put("model-Name", 
                                ClassName.class);
    	}
    

  • New model for hydroxyadenosine computation

    private void initialiseHydroxyadenosineMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            hydroxyadenosineMethod.put("model-Name", 
                                      ClassName.class);
    	}
    

3) Create a public static String defaultFileName as instance variable of the class. It represents the name of the XML file containing the thermodynamic parameters for this model. You must print it if the user requires the verbose mode. You can create another public static String which contains the thermodynamic formula of the model and print it during the verbose mode.

For each message you want to print during the verbose mode, you must write this line : OptionManagement.meltingLogger.log(Level.FINE, "message to print");

4) You always must override or implement this function : void initialiseFileName(String methodName). It is necessary to write that the new class can use the thermodynamic parameters of its default File or use the thermodynamic parameters of another file required by the user.

@Override
	public void initialiseFileName(String methodName){
		super.initialiseFileName(methodName);
		
		if (this.fileName == null){
			this.fileName = defaultFileName; // The public static String
			                                 // of this class.
		}
	}

Some base implementations have been written for some non specific thermodynamic models, maybe your new class can extend one of the following base implementations. (but you always have to do the steps 1 to 4)

Thermodynamic model for Crick's pairs computation

If it is possible, you directly can create a new class which extends the CricksNNMethod class. (melting.patternModels.cricksPair)

The CrickNNMethod class already implements the following public functions of the PatternComputationMethod interface.: ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result), isMissingParameters(NucleotidSequences sequences, int pos1, int pos2), and ThermoResult computesHybridizationInitiation(Environment environment).

A CricksNNMethod can compute the enthalpy and entropy of a perfectly matching structure by adding the thermodynamic parameters of each Crick's base pair. The implemented function isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) can determine if a thermodynamic parameter for one of the Crick's pair is missing. Finally, the implemented function ThermoResult computesHybridizationInitiation(Environment environment) is the base implementation of the hybridization initiation computation and the symetry correction for self complementary sequences.

If the hybridization initiation can be computed with the function public ThermoResult computesHybridizationInitiation(Environment environment) of one of the following classes : DecomposedInitiation or GlobalInitiation, you directly can create a new class which extends DecomposedInitiation or GlobalInitiation.

Thermodynamic model for single bulge loop computation

If it is possible, you directly can create a new class which extends the GlobalSingleBuleLoop class (melting.patternModels.singleBulge).

The GlobalSingleBuleLoop class already implements the following public functions of the PatternComputationMethod interface.: ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result), and isMissingParameters(NucleotidSequences sequences, int pos1, int pos2).

A GlobalSingleBuleLoop can compute the enthalpy and entropy of a single bulge loop by adding the thermodynamic parameters for the trinucleotide containing the single bulge loop. The implemented function isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) can determine if a thermodynamic parameter for the trinucleotide containing the single bulge loop is missing.

Finally, the implemented function int[] correctPositions(int pos1, int pos2, int duplexLength) is necessary to take into account the adjacent base pairs of the single bulge loop.

Thermodynamic model for inosine computation

If it is possible, you directly can create a new class which extends the InosineNNMethod class (melting.patternModels.wobble).

The InosineNNMethod class already implements the following public functions of the PatternComputationMethod interface.: ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result), and isMissingParameters(NucleotidSequences sequences, int pos1, int pos2).

An InosineNNMethod can compute the enthalpy and entropy of a Crick's pair containing an inosine base by adding the thermodynamic parameters for each Crick's pair containing an inosine base. The implemented function isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) can determine if a thermodynamic parameter for one of the Crick's pair containing an inosine base is missing.

Finally, the implemented function int[] correctPositions(int pos1, int pos2, int duplexLength) is necessary to take into account the adjacent base pairs of the base pair containing the inosine.

How to create a new duplex structure

1) Create a new package with the name of the structure.

2) Create a new instance variable private static HashMap<String, Class<? extends PatternComputationMethod» newStructureMethod of the class RegisterMethods in the melting.configuration package.

/**
* HasMap newStructureMethod : contains all the methods 
* for the new structure computation.
*/
	private static HashMap<String, Class<? extends 
	        PatternComputationMethod>> newStructureMethod = 
	new HashMap<String, Class<? extends PatternComputationMethod>>();

3) Create a new method in the RegisterMethod class to initialise the <String, Class<? extends PatternComputationMethod» newStructureMethod you created. It must contains all the relationships between the new model names and the matching implemented class:

private void initialisenewStructureMethods(){
		newStructureMethod.put("model1-Name", classModel1-Name.class);
		newStructureMethod.put("model2-Name", classModel2-Name.class);
		newStructureMethod.put("model3-Name", classModel3-Name.class);
		[...]
	}

4) Call this method in the constructor of RegisterMethod :

public RegisterMethods(){
		[...]
		
		initialisenewStructureMethods();
	}

5) Create a new public static final String as instance variable of the OptionManagement class in the melting.configuration package. This String represents the new option name you choose to change the default model used to compute the new structure.

/**
* Option name to choose another method to compute the 
* new structure.
*/
	public static final String newStructureOption-Name = 
	                                       "option-name";

6) Fix the default model name to use for each type of hybridization. You have to add the following lines into the following methods of OptionManagement :

/**
* initialises the DNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialisesDNADefaultOptions() {
		[...]
		this.DNADefaultOptions.put(newStructureOption-Name, 
		                          "DNA-defaultModel-Name");

	}
	
/**
* initialises the RNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseRNADefaultOptions() {
		[...]
		this.RNADefaultOptions.put(newStructureOption-Name, 
		                          "RNA-defaultModel-Name");

	}
	
/**
* initialises the hybridDefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseHybridDefaultOptions() {
		[...]
		this.hybridDefaultOptions.put(newStructureOption-Name, 
		                         "DNA/RNA-defaultModel-Name");
		
	}
	
/**
* initialises the mRNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseMRNADefaultOptions() {
		[...]
		this.mRNADefaultOptions.put(newStructureOption-Name, 
		                          "mRNA-defaultModel-Name");

	}

7) Register the new option in the HashMap registerPatternModels of OptionManagement. You just have to add this following line into the method private void initialiseRegisterPatternModels() of OptionManagement :

/**
* Initialises the registerPatternModels HashMap of the OptionManagement object.
*/
private void initialiseRegisterPatternModels(){
	[...]
		
registerPatternModels.add(newStructureOption-Name);
}

8) Add in the method private void initialisePatternModels() of RegsiterMethods the following line to register the new structure.

	private void initialisePatternModels(){
		[...]
		
		// It creates a relationship between the option name 
		// for the new structure and the HashMap containing 
		// the models and the class which can compute the new 
		// structure.
		PatternModel.put(OptionManagement.newStructureMethod, 
		                                 newStructureMethod);

9) Add a new method in the NucleotiSequences class in the melting.sequences package to be abble to recognize if a structure between two positions in the duplex matches the new structure you created.

// new method to recognize the new structure in the duplex
public boolean isNewStructure(int pos1, int pos2){

[if the subsequences between the positions pos1 and pos2
in the duplex match the new structure, you must return true.]

}

10) Create a new private PatternComputationMethod instance variable in the NearestNeighborMode class in the melting.nearestNeighborMode package. This new instance represents an object PatternComputationMethod which is a new instance of one of your implemented class which can compute the new structure.

/**
* PatternComputationMethod newStructureMethod : represents 
* the model for new structure computation.
*/
	private PatternComputationMethod newStructureMethod;

11) Create a new method in the NearestNeighborMode class to initialise the PatternComputationMethod newStructureMethod :

private void initialiseNewStructureMethod(){
		// Get the option name (public static final instance 
		// variable of OptionManagement) which allows to change 
		// the model to compute the new structure.
		String optionName = OptionManagement.newStructureOption-Name;
		
		// Get the model name (model name) which allows to change 
		// the model to compute the new structure and initialise the 
		// PatternComputationMethod newStructureMethod.
		String methodName = this.environment.getOptions().get(optionName);
		this.newStructureMethod = initialiseMethod(optionName, methodName);
	}

12) If the new structure you added contains perfectly matching base pairs, maybe you have to change the method private int [] getPositionsPattern(int pos1) of the NearestNeighborMode class.

This method defines the positions of a structure in the duplex (a perfectly matching structure or a structure composed of non perfectly matching base pairs or composed of modified nucleic acid(s)).

If you need the adjacent base pairs to the non perfectly matching base pair or the modified nucleic acid, you can add a method which corrects the positions of the structure in the duplex, in the class computing the new structure. (see the following example and the Javadoc)

private int[] correctPositions(int pos1, int pos2, 
                                int duplexLength){
		if (pos1 > 0){
			pos1 --;
		}
		if (pos2 < duplexLength - 1){
			pos2 ++;
		}
		int [] positions = {pos1, pos2};
		return positions;
	}

13) Change the method private PatternComputationMethod getAppropriatePatternModel(int [] positions) of NearestNeighborMode to add your new structure initialisation.

// Method to get the adapted PatternComputationMethod to 
// compute the structure defined at the positions int [] 
// positions.
private PatternComputationMethod getAppropriatePatternModel
                                        (int [] positions){

// if the new structure is always a terminal structure, you 
// can change the method here.
if (positions[0] == 0 || positions[1] == 
         environment.getSequences().getDuplexLength() - 1){

[...]
  // call the NucleotidSequences method to recognize the identity 
  // of the new structure
  else if (environment.getSequences().isNewStructure(positions[0], 
                                                   positions[1])){
  
    if (this.newStructureMethod == null){
		initialiseNewStructureMethod(); // initialise the 
		                                //PatternComputationMethod
		                                // newStructureMethod
	}
	return this.newStructureMethod;
  }
}

// if the structure is not always a terminal structure, you can 
// change the method here.
[...]

  // call the NucleotidSequences method to recognize the identity 
  // of the new structure
  else if (environment.getSequences().isNewStructure(positions[0], 
                                                   positions[1])){
  
    if (this.newStructureMethod == null){
		initialiseNewStructureMethod(); // initialise the 
		                                //PatternComputationMethod
		                                // newStructureMethod
	}
	return this.newStructureMethod;
  }
  [...]
}

14) Create the new class(es) representing your model(s) for the new structure as it is explained in the section How to add new thermodynamic model.

How to add new nucleic acids

1) Add the name to the new nucleic acid in the SpecificAcidNames enum in the melting.sequences package :

public enum SpecificAcidNames {

	inosine, lockedNucleicAcid, hydroxyadenine, azobenzene, 
	newNucleicAcidName
}

2) Register the new nucleic acid syntax in the ArrayList existingNucleicAcids of BasePair in the melting.sequences package. You just have to add the following line into the method public static void initialiseNucleicAcidList() of BasePair :

/**
* initialises the ArrayList existingNucleicAcids of the 
* BasePair class.
*/
	public static void initialiseNucleicAcidList(){
		[...] 
		
		// You have to choose a syntax (String representation) 
		// of the new nucleic acid in the String sequence.
		// It is this syntax which will be recognized by the 
		// program when it analyzes the sequences.
		existingNucleicAcids.add("newAcid-syntax");
	}

3) Create a relationship between the nucleic acid syntax in the ArrayList existingNucleicAcids of BasePair and the nucleic acid name registered in the SpecificAcidNames enum. You have to add the following line into the method public static void initialiseModifiedAcidHashmap() of NucleotidSequences in the melting.sequences package :

/**
* initialises the HasMap modifiedAcidNames of the 
* NucleotiSequences class.
*/
	public static void initialiseModifiedAcidHashmap(){
		[...]
		
		modifiedAcidNames.put("newAcid-syntax", 
		    SpecificAcidNames.newNucleicAcidName);
	}

4) Create a new class to manage the computation of the new nucleic acid as it is explained in the section How to add new thermodynamic model. (a new nucleic acid is considered as a new structure in the computation of the enthalpy and entropy of the Crick's pair containing the new nucleic acid.)

How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide

New ion correction

1) Create a new class which implements the CorrectionMethod interface or, if it is adapted, which extends the EntropyCorrection class in the melting.correctionMethods package.

The class must be created in the adapted package : melting.ionCorrection.magnesiumCorrection if it is a new magnesium correction, melting.ionCorrection.mixedNaMgCorrection if it is a new mixed monovalent correction, magnesium correction or melting.ionCorrection.sodiumCorrection if it is a new sodium correction.

If you just implement the CorrectionMethod interface, you have to implement the public methods boolean isApplicable(Environment environment) and ThermoResult correctMeltingResults(Environment environment) The first method is important to define the conditions of application of the ion correction and the second is important to correct the computed melting temperature.

The EntropyCorrection is a base implementation for ion corrections which directly correct the computed entropy and then compute te melting temperature. If you extend EntropyCorrection, you have to override the public method boolean isApplicable(Environment environment) to define the conditions of application of the ion correction.

The public method ThermoResult correctMeltingResults(Environment environment) is already implemented by EntropyCorrection but you have to override the method protected double correctEntropy(Environment environment) to correct the computed entropy.

2) Register the ion correction name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into the function private void initialiseIonCorrectionMethod() of RegisterMethods this following line :

private void initialiseIonCorrectionMethod(){
		[...]
		
		ionCorrection.put("sodiumCorrection-Name", 
		                               Class-Name.class);
	}

3) Don't forget to add a private static String instance variable in your class. This String represents the correction formula you applied to the computed melting temperature or the computed entropy and must be printed if the verbose mode is required by the user.

// Create a private static String which represents the 
// correction formula
private static String correctionFormula = "formula";

[...]

// To print the article reference of the correction 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "article 
                           reference of the correction");

// To print the correction formula (the private static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                  correctionFormula);

[...]
}

4) In case of sodium corrections, you can use the method public static computesNaEquivalent(environment) of the Helper class in melting package to convert the sodium concentration entered by the user into a sodium equivalent concentration which takes into account the other cations entered by the user.

double NaEq = Helper.computesNaEquivalent(environment);

New sodium equivalence formula

1) Create a new class (in the melting.ionCorrection.sodiumEquivalence package) which implements the SodiumEquivalenceMethod interface or, if it is adapted, which extends the SodiumEquivalent class in the melting.ionCorrection.sodiumEquivalence package.

If you just implement the SodiumEquivalenceMethod interface, you have to implement the public methods double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP) and boolean isApplicable(HashMap<String, String> options).

The first is important to compute a sodium equivalence depending on the ions entered by the user. The second method is important to define the conditions of application of the sodium equivalent formula.

The SodiumEquivalent is a base implementation for sodium equivalence computation If you extend SodiumEquivalent, you have to override the public method boolean isApplicable(HashMap<String, String> options) to define the conditions of application of the sodium equivalence. The public method double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP) has to be implemented to compute the sodium equivalence.

2) Register the sodium equivalence name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into the function private void initialiseNaEqMethods() of RegisterMethods this following line :

private void initialiseNaEqMethods(){
		[...]
		
		NaEqMethod.put("sodiumEquivalence-Name", Class-Name.class);
	}

3) Don't forget to add a private static String instance variable in your class. This String represents the correction formula you used to compute the sodium equivalent concentration and must be printed if the verbose mode is required by the user.

// Create a private static String which represents the 
// sodium equivalence formula.
private static String equivalenceFormula = "formula";

[...]

// To print the article reference of the sodium equivalence 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "article 
                                reference of the formula");

// To print the correction formula (the private static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                      equivalenceFormula);

[...]
}

New DMSO and formamide corrections

1) Create a new class which implements the CorrectionMethod interface or, if it is adapted for a new DMSO correction, which extends the DNADMSOCorrections class in the melting.correctionMethods package. You must create your class int the adapted package : melting.otherCorrections.dmsoCorrections package if it is a DMSO correction or melting.otherCorrections.formamideCorrections package if it is a formamide correction.

If you just implement the CorrectionMethod interface, you have to implement the public methods boolean isApplicable(Environment environment) and ThermoResult correctMeltingResults(Environment environment) The first method is important to define the conditions of application of the correction and the second is important to correct the computed melting temperature.

The DNADMSOCorrections is a base implementation for DMSO corrections and is focused on DNA sequences. If you extend DNADMSOCorrections, you have to override the public method boolean isApplicable(Environment environment) to define the conditions of application of the DMSO correction. The public method ThermoResult correctMeltingResults(Environment environment) has to be implemented to compute the DMSO correction.

2) Register the correction name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into one of these functions of RegisterMethods : private void initialiseDMSOCorrectionMethod() or private void initialiseFormamideCorrectionMethod(). this following line :

/**
* initialises the DMSOCorrectionMethod HashMap of the 
* RegisterMethods object.
*/
	private void initialiseDMSOCorrectionMethod(){
		[...]
		
		DMSOCorrection.put("DMSOCorrection-Name", 
		                           Class-Name.class);
	}
	
/**
* initialises the formamideCorrectionMethod HashMap of the 
* RegisterMethods object.
*/
	private void initialiseFormamideCorrectionMethod(){
		[...]
		formamideCorrection.put("formamideCorrection-Name", 
		                               Class-Name.class);
	}

3) Don't forget to add a private static String instance variable in your class. This String represents the correction formula must be printed if the verbose mode is required by the user.

// Create a private static String which represents the 
// correction formula.
private static String correctionFormula = "formula";

[...]

// To print the article reference of the correction 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "article 
                              reference of the formula");

// To print the correction formula (the private static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                      correctionFormula);

[...]
}

How to add new ion and denaturing agent species

1) Create a new method in the Environment class from the melting package. This method must facilitate the usage of the new ion or denaturing agent species concentration in the program.

public double getNewSpecies() {
		if (concentrations.containsKey("newSpecies-Name")){
			return concentrations.get("newSpecies-Name");
		}
		return 0;
	}

2) If the new species concentration is a "required ion concentration", that's to say the new species can be the only one species in the solution (no other ions are necessary), you have to change the method private boolean isRequiredConcentrations() in the Environment class.

private boolean isRequiredConcentrations(){
		double Na = 0;
		double Mg = 0;
		double K = 0;
		double Tris = 0;
		
		// The new species must be initialised
		double NewSpecies = 0;
		
		if (concentrations.containsKey("Na")){
			Na = concentrations.get("Na");
		}
		if (concentrations.containsKey("Mg")){
			Mg = concentrations.get("Mg");
		}
		if (concentrations.containsKey("K")){
			K = concentrations.get("K");
		}
		if (concentrations.containsKey("Tris")){
			Tris = concentrations.get("Tris");
		}
		
		// To get the concentration of the new species
		if (concentrations.containsKey("newSpecies")){
			Tris = concentrations.get("newSpecies");
		}
		
		// the new species concentration must be strictly positive
		if (Na > 0 || K > 0 || Mg > 0 || Tris > 0 || newSpecies > 0){
			return true;
		}
		return false;
	}

Now, the future steps depend on the identity of the new species you want to add.

New ion species

MELTING is currently using the algorithm from Owczarzy et al, 2008 (see the MELTING documentation for the complete reference.)to correct the computed melting temperature depending on the ion concentrations. This algorithm can take into account the effect of monovalent cations and one divalent cation : the magnesium.

1) If the new ion species can be integrated into the algorithm of Owczarzy et al, 2008, you have to change the method public CorrectionMethod getIonCorrectionMethod (Environment environment) of the RegisterMethods class in the melting.configuration package. Otherwise, you must report to the following section for new denaturing agents even thought the new species is not a denaturing agent.

public CorrectionMethod getIonCorrectionMethod
                                  (Environment environment){
		
		// A specific ion correction is required by the user.
		if (environment.getOptions().containsKey
		                    (OptionManagement.ionCorrection)){
		[...]
		}
		
		// No specific ion correction is required, the 
		// algorithm from Owczarzy et al, 2008 will now be 
		// used. You have to include your new ion species
		// here.
		else{
		
		// If it is a new monovalent cation, you must change 
		// the monovalent concentration.
		double monovalent = environment.getNa() + environment.getK() 
		                  + environment.getTris() / 2
		                  + environment.getNewSpecies();
		
		[...]
		
		// Here are the important variable you may have to 
		// change to integrate your new ion species (if it 
		// is a divalent cation or other ion and you know a 
		// relationship between magnesium concentration and 
		// this new ion species.)
		double Mg = environment.getMg() - environment.getDNTP();
		double ratio = Math.sqrt(Mg) / monovalent;
		
		[...]
		}
}

2) If you know a relationship between your new ion species and Na, Mg, Tris or K, don't forget to add your new ion species in the different classes computing a sodium equivalence in the melting.ionCorrection.SodiumEquivalent package. You will have to change the following methods :

In the different classes from the melting.ionCorrection.SodiumEquivalent package.

public double computeSodiumEquivalent(double Na, double Mg, 
      double K,double Tris, double dNTP, double newSpecies) {
		
		// Change the base implementation in the SodiumEquivalent 
		// class too.
		double NaEq = super.getSodiumEquivalent(Na, Mg, K, Tris, 
		                     dNTP, double newSpecies, parameter);

		[...]

		return NaEq;
	}

In the SodiumEquivalentMethod interface from the melting.methodInterfaces package.

public double computeSodiumEquivalent(double Na, double Mg, 
            K, double Tris, double dNTP, double newSpecies);

In the ApproximativeMode class from the melting.approximativeMethods

public void setUpVariables(HashMap<String, String> options) {
		this.environment = new Environment(options);

		if (isNaEqPossible()){
			if (environment.getMg() > 0 || environment.getK() > 0 
			    || environment.getTris() > 0 
			    || environment.getNewSpecies() > 0){
			[...]
			}
		[...]
		}
		[...]
	}

In the Helper class from the melting package

public static double computesNaEquivalent(Environment 
                                          environment){
		double NaEq = environment.getNa() + environment.getK() 
		              + environment.getTris() / 2 
		              + environment.getNewSpecies();
		[...]
	}

New denaturing agent species or other species

1) If the new species is an ion which can't be included in the algorithm from Owczarzy et al. 2008 or if it is a new denaturing agent, you have to create a new instance variable of RegisterMethods in the melting.cinfiguration package. The new private static HashMap<String, Class<? extends CorrectionMethod» register all the corrections for the new species.

/**
* HasMap formamideCorrection : contains all the methods for 
* the new species correction.
*/
	private static HashMap<String, Class<? extends CorrectionMethod>> 
	                                   newSpeciesCorrection = 
	  new HashMap<String, Class<? extends CorrectionMethod>>();

2) You have to create a new method in RegisterMethods to initialise the new HasMap :

/**
* initialises the newSpeciesCorrectionMethod HashMap of 
* the RegisterMethods object.
*/
	private void initialiseNewSpeciesCorrectionMethod(){
		[...]
		newSpeciesCorrection.put("NewSpeciesCorrection-Name", 
		                                   ClassName.class);
	}

3) You have to create a new option to give the possibility to change the correction for the new species. You must add a new public static final String in the OptionManagement class to register the name of the new option. (melting.configuration package)

/**
* Option name for to change the default correction for the 
* new species.
*/
	public static final String newSpeciesOption = "Option-Name";

4) Choose a default new species correction for each type of hybridization in the following methods of OptionManagement :

/**
* initialises the DNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialisesDNADefaultOptions() {
		[...]
		
		this.DNADefaultOptions.put(newSpeciesOption, 
		                    "DNAdefaultCorrection-Name");
	}
	
/**
* initialises the RNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseRNADefaultOptions() {
		[...]
		
		this.RNADefaultOptions.put(newSpeciesOption, 
		                   "RNAdefaultCorrection-Name");

	}
	
/**
* initialises the hybridDefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseHybridDefaultOptions() {
		[...]
		
		this.hybridDefaultOptions.put(newSpeciesOption, 
		                  "DNARNAdefaultCorrection-Name");
		
	}
	
/**
* initialises the mRNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseMRNADefaultOptions() {
		[...]
		
		this.mRNADefaultOptions.put(newSpeciesOption, 
		                  "mRNAdefaultCorrection-Name");

	}

5) You have to register the new option in the HashMap registerEnvironmentOptions of OptionManagement. You just have to add the following line into the method private void initialiseRegisterEnvironmentOptions() of OptionManagement :

/**
* Initialises the registerEnvironmentOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseRegisterEnvironmentOptions(){
		[...]
		
		registerEnvironmentOptions.add(newSpeciesOption);

	}

6) You have to register the new species and the new corrections for it in RegisterMethods (melting.configuration package). You must add the following line to the method private void initialiseOtherCorrectionMethod() :

/**
* initialises the otherCorrectionMethod HashMap of the 
* RegisterMethods object.
*/
	private void initialiseOtherCorrectionMethod(){
		[...]
		
		// create a relationship between the new option and 
		//the corrections registered for the new species.
		otherCorrection.put(OptionManagement.newSpeciesOption, 
		                                 newSpeciesCorrection);
	}

7) You have to complete the method public ThermoResult computeOtherMeltingCorrections(Environment environment) of RegisterMethods. This method is important to correct the melting temperature if another ion or denaturing agent species are present :

public ThermoResult computeOtherMeltingCorrections(Environment 
                                                 environment){
		[...]
		
 // Check if the new species is present in the environment
 if (environment.getNewSpecies() > 0){
 
// Get the correction associated with the option name of the 
// new species.
CorrectionMethod newSpeciesCorrection = 
getCorrectionMethod(OptionManagement.newSpeciesCorrection, 
environment.getOptions().get(OptionManagement.newSpeciesCorrection));
			
if (newSpeciesCorrection == null){
	throw new NoExistingMethodException("There is no implemented 
	                                    new species correction.");
}
else if (newSpeciesCorrection.isApplicable(environment)){
environment.setResult
    (newSpeciesCorrection.correctMeltingResults(environment));
}
else {
	throw new MethodNotApplicableException("The new species correction 
	   is not applicable with this environment 
	   (option " + OptionManagement.newSpeciesCorrection + ").");
}
}

8) Create a new class for the new species corrections as it is explained in the section How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide.

How to change the default textitMelting options

You can change the default textitMelting options in the OptionManagement class from the melting.configuration package. There are different default oprions for each type of hybridization.

	/**
	 * initialises the DNADefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialisesDNADefaultOptions() {
		this.DNADefaultOptions.put(NNMethod, "san04");
		this.DNADefaultOptions.put(singleMismatchMethod, "allsanpey");
		this.DNADefaultOptions.put(tandemMismatchMethod, "allsanpey");
		this.DNADefaultOptions.put(internalLoopMethod, "san04");
		this.DNADefaultOptions.put(singleDanglingEndMethod, "bom00");
		this.DNADefaultOptions.put(doubleDanglingEndMethod, "sugdna02");
		this.DNADefaultOptions.put(singleBulgeLoopMethod, "tan04");
		this.DNADefaultOptions.put(longDanglingEndMethod, "sugdna02");
		this.DNADefaultOptions.put(longBulgeLoopMethod, "san04");
		this.DNADefaultOptions.put(approximativeMode, "wetdna91");
		this.DNADefaultOptions.put(DMSOCorrection, "ahs01");
		this.DNADefaultOptions.put(formamideCorrection, "bla96");
		this.DNADefaultOptions.put(inosineMethod, "san05");
		this.DNADefaultOptions.put(hydroxyadenineMethod, "sug01");
		this.DNADefaultOptions.put(azobenzeneMethod, "asa05");
		this.DNADefaultOptions.put(lockedAcidMethod, "mct04");
		this.DNADefaultOptions.put(NaEquivalentMethod, "ahs01");

	}
	
	/**
	 * initialises the RNADefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialiseRNADefaultOptions() {
		this.RNADefaultOptions.put(NNMethod, "xia98");
		this.RNADefaultOptions.put(singleMismatchMethod, "zno07");
		this.RNADefaultOptions.put(wobbleBaseMethod, "tur99");
		this.RNADefaultOptions.put(tandemMismatchMethod, "tur06");
		this.RNADefaultOptions.put(internalLoopMethod, "tur06");
		this.RNADefaultOptions.put(singleBulgeLoopMethod, "tur06");
		this.RNADefaultOptions.put(longBulgeLoopMethod, "tur06");
		this.RNADefaultOptions.put(CNGMethod, "bro05");
		this.RNADefaultOptions.put(approximativeMode, "wetrna91");
		this.RNADefaultOptions.put(inosineMethod, "zno07");
		this.RNADefaultOptions.put(NaEquivalentMethod, "ahs01");
		this.RNADefaultOptions.put(DMSOCorrection, "ahs01");
		this.RNADefaultOptions.put(formamideCorrection, "bla96");
		this.RNADefaultOptions.put(singleDanglingEndMethod, "ser08");
		this.RNADefaultOptions.put(doubleDanglingEndMethod, "ser06");
		this.RNADefaultOptions.put(longDanglingEndMethod, "sugrna02");

	}
	
	/**
	 * initialises the hybridDefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialiseHybridDefaultOptions() {
		this.hybridDefaultOptions.put(NNMethod, "sug95");
		this.hybridDefaultOptions.put(approximativeMode, "Wetdnarna91");
		this.hybridDefaultOptions.put(NaEquivalentMethod, "ahs01");
		this.hybridDefaultOptions.put(DMSOCorrection, "ahs01");
		this.hybridDefaultOptions.put(formamideCorrection, "bla96");
		
	}
	
	/**
	 * initialises the mRNADefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialiseMRNADefaultOptions() {
		this.mRNADefaultOptions.put(NNMethod, "tur06");
		this.mRNADefaultOptions.put(NaEquivalentMethod, "ahs01");
		this.mRNADefaultOptions.put(DMSOCorrection, "ahs01");
		this.mRNADefaultOptions.put(formamideCorrection, "bla96");

	}

XML Files

General information

All the XML files containing the thermodynamic parameters are in the Data folder. In each file, I put the data set of a scientific article or I collected the complementary data set of several articles.

I have used the name data for the main node of each XML file. The name of a data subnode is choosen depending on the structure and the model they are made for. You can see the different existing subnode and existing attributes in the following section. The enthalpy and entropy value are in cal/mol and are put as character of the subsubnodes enthalpy and entropy. (see the following example)

<data type="crick">
		<neighbor sequence="AA/TT">
	        <enthalpy>-7900.0</enthalpy>
            <entropy>-22.2</entropy>
	    </neighbor> 
	   	<neighbor sequence="AC/TG">
	        <enthalpy>-8400.0</enthalpy>
            <entropy>-22.4</entropy>
	   	</neighbor> 
	   	
	   	[...]
	   	
	   	 <initiation type="per-G/C">
            <enthalpy>100.0</enthalpy>
            <entropy>-2.8</entropy>
        </initiation>  
        
        <symmetry>
            <enthalpy>0.0</enthalpy>
            <entropy>-1.4</entropy>
        </symmetry>
</data>

Each enthalpy and entropy value are stocked into a Thermodynamics object. (see the Javadoc for the Thermodynamics class from melting package)

List of existing nodes and attributes


Node name Attributes attributes values
data type crick
    single-mismatch
    tandem-mismatch
    long-mismatch
    modified-nucleotides
    repeats
    single-bulge-loop
    long-bulge-loop
    single-dangling-end
    double-dangling-end
    long-dangling-end
    wobble

Parameters for perfectly matching structures


Subnode name Attributes attributes values
neighbor sequence crick's pair XX/XX
initiation type one-GC-Pair
    all-AT-pairs
    per-A/T
    perG/C
terminal type per-A/U
    per-A/T
    5-T/A

Parameters for structures containing wobble base pair, single mimsatch, tandem mismatches or internal loop


Subnode name Attributes attributes values
mismatch sequence crick's pair XX/XX
    YRR/RRY
    RYY/YYR
    YYR/RYY
    YRY/RYR
    RRY/YYR
  size X (number of nucleotides)
  type initiation
    first-non-canonical-pair
  loop 1x2
    1xn-n>2
    2x3
    others-non-2x2
    1x1
  closing G/C
    C/G
    U/A
    A/U
    not-G/C
closure type per-A/U
    per-G/U
asymetry    
penalty type G/G-adjacent-AA-or-nonCanonicalPyrimidine
    AG-GA-UU-adjacent-UU-CU-CC-AA
parameters sequence A/A
    G/G
    U/U

Parameters for structures containing bulge loop


Subnode name Attributes attributes values
bulge size X (number of nucleotides)
  sequence trinucleotide XXX/XXX
  type initiation
closure type per-A/U
    per-G/U

Parameters for structures containing specific nucleic acids


Subnode name Attributes attributes values
modified sequence XXX/XX or XXXX/XX
  type trans
    cys
  sens 3
    5
closure type per-A/U
    per-G/U
terminal type per-I/U

Parameters for structures containing CNG repeats


Subnode name Attributes attributes values
CNG sequence CNG pattern XXX
  repeats 2 to 7

Parameters for structures containing dangling end


Subnode name Attributes attributes values
dangling sequence dangling end XX/X, XXX/X or XXXX/X
  sens 5
    3

what to change if you add new subnodes or new attributes

The current Handler classes in the package melting.handlers can manage this type of node hierarchy :

<data type="strucure-type">
	<subnode attribute1="value1" attribute2="value2">
		<enthalpy>xx[...]xx.x</enthalpy>
		<entropy>xx[...]xx.x</entropy>
	</subnode> 
	   	
	   	[...]
	
	<subnode sequence="AA/TT">
		<enthalpy>xx[...]xx.x</enthalpy>
		<entropy>xx[...]xx.x</entropy>
	</subnode> 	   	
</data>

1) You have to register your new attribute in the DataHandler class in the melting.handlers package. You need to change the method public void endElement(String uri, String localName, String name) to build the matching key in the dictionnary which will contain the thermodynamic parameters :

	@Override
	public void endElement(String uri, String localName, String name)
			throws SAXException {
		if (subHandler != null) {
			subHandler.endElement(uri, localName, name);
			if (subHandler.hasCompletedNode()) {
				ThermoHandler handler = (ThermoHandler) subHandler;
				String key = name;
				if (handler.getAttribut().containsKey("type")) {
					key += handler.getAttribut().get("type");
				}
				[...]
				
				// Add your new attribute here
			if (handler.getAttribut().containsKey("newAttribute-Name")) {
			key += "subnode-Name" + handler.getAttribut().get("newAttribute-Name");
			}
				[...]
	}

The dictionnary key for each thermodynamic parameter mostly has the following syntax,

Subnode-nameAttribute1Value1Attribute2Value2

but it can be different for some attributes. (see the method in details)

2) You have to create (or change) a method in the DataCollect class from the melting package to more easily get the thermodynamic parameters you need. See the example below :

/**
* to get the Thermodynamics object containing the parameters 
* for the base pair (base1, base2) next to the mismatching 
* base pair.
* @param string base1 : from the sequence (5'3')
* @param string base2 : from the complementary sequence (3'5')
* @return Thermodynamics object containing the parameters for 
* the base pair (base1, base2) next to the mismatching base pair.
*/
public Thermodynamics getClosureValue(String base1, String base2){
		Thermodynamics s = data.get("closure"+"per-"+base1 + "/" 
		                            + base2);
		return s;
	}
	
// Your method can be similar to the following method
public Thermodynamics getNewThermodynamicParameter1(arg-1, ..., arg-n){
	Thermodynamics s = data.get("node-name"+"attribute-1"+value-1 
	                             +[...]+"attribute-n"+value-n);
	return s;
}

How to change the default ion corrections

You can change the default ion corrections in the method public CorrectionMethod getIonCorrectionMethod (Environment environment) of the class RegisterMethod from the melting.configuration package.

About this document ...

MELTING - development guide

This document was generated using the LaTeX2HTML translator Version 2002-2-1 (1.71)

Copyright © 1993, 1994, 1995, 1996, Nikos Drakos, Computer Based Learning Unit, University of Leeds.
Copyright © 1997, 1998, 1999, Ross Moore, Mathematics Department, Macquarie University, Sydney.

The command line arguments were:
latex2html -split 0 DeveloppersGuide.tex

The translation was initiated by Computational Neurobiology on 2009-08-28

Computational Neurobiology 2009-08-28
MELTING5.2.0/doc/DeveloppersGuide/node20.html0000644000175000017500000000724312371207646020056 0ustar marinemarine General information

General information

All the XML files containing the thermodynamic parameters are in the Data folder. In each file, I put the data set of a scientific article or I collected the complementary data set of several articles.

I have used the name data for the main node of each XML file. The name of a data subnode is choosen depending on the structure and the model they are made for. You can see the different existing subnode and existing attributes in the following section. The enthalpy and entropy value are in cal/mol and are put as character of the subsubnodes enthalpy and entropy. (see the following example)

<data type="crick">
		<neighbor sequence="AA/TT">
	        <enthalpy>-7900.0</enthalpy>
            <entropy>-22.2</entropy>
	    </neighbor> 
	   	<neighbor sequence="AC/TG">
	        <enthalpy>-8400.0</enthalpy>
            <entropy>-22.4</entropy>
	   	</neighbor> 
	   	
	   	[...]
	   	
	   	 <initiation type="per-G/C">
            <enthalpy>100.0</enthalpy>
            <entropy>-2.8</entropy>
        </initiation>  
        
        <symmetry>
            <enthalpy>0.0</enthalpy>
            <entropy>-1.4</entropy>
        </symmetry>
</data>

Each enthalpy and entropy value are stocked into a Thermodynamics object. (see the Javadoc for the Thermodynamics class from melting package)



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node14.html0000644000175000017500000001440212371207646020054 0ustar marinemarine New DMSO and formamide corrections

New DMSO and formamide corrections

1) Create a new class which implements the CorrectionMethod interface or, if it is adapted for a new DMSO correction, which extends the DNADMSOCorrections class in the melting.correctionMethods package. You must create your class int the adapted package : melting.otherCorrections.dmsoCorrections package if it is a DMSO correction or melting.otherCorrections.formamideCorrections package if it is a formamide correction.

If you just implement the CorrectionMethod interface, you have to implement the public methods boolean isApplicable(Environment environment) and ThermoResult correctMeltingResults(Environment environment) The first method is important to define the conditions of application of the correction and the second is important to correct the computed melting temperature.

The DNADMSOCorrections is a base implementation for DMSO corrections and is focused on DNA sequences. If you extend DNADMSOCorrections, you have to override the public method boolean isApplicable(Environment environment) to define the conditions of application of the DMSO correction. The public method ThermoResult correctMeltingResults(Environment environment) has to be implemented to compute the DMSO correction.

2) Register the correction name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into one of these functions of RegisterMethods : private void initialiseDMSOCorrectionMethod() or private void initialiseFormamideCorrectionMethod(). this following line :

/**
* initialises the DMSOCorrectionMethod HashMap of the 
* RegisterMethods object.
*/
	private void initialiseDMSOCorrectionMethod(){
		[...]
		
		DMSOCorrection.put("DMSOCorrection-Name", 
		                           Class-Name.class);
	}
	
/**
* initialises the formamideCorrectionMethod HashMap of the 
* RegisterMethods object.
*/
	private void initialiseFormamideCorrectionMethod(){
		[...]
		formamideCorrection.put("formamideCorrection-Name", 
		                               Class-Name.class);
	}

3) Don't forget to add a private static String instance variable in your class. This String represents the correction formula must be printed if the verbose mode is required by the user.

// Create a private static String which represents the 
// correction formula.
private static String correctionFormula = "formula";

[...]

// To print the article reference of the correction 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "article 
                              reference of the formula");

// To print the correction formula (the private static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                      correctionFormula);

[...]
}

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node6.html0000644000175000017500000001151312371207646017775 0ustar marinemarine Thermodynamic model for Crick's pairs computation

Thermodynamic model for Crick's pairs computation

If it is possible, you directly can create a new class which extends the CricksNNMethod class. (melting.patternModels.cricksPair)

The CrickNNMethod class already implements the following public functions of the PatternComputationMethod interface.: ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result), isMissingParameters(NucleotidSequences sequences, int pos1, int pos2), and ThermoResult computesHybridizationInitiation(Environment environment).

A CricksNNMethod can compute the enthalpy and entropy of a perfectly matching structure by adding the thermodynamic parameters of each Crick's base pair. The implemented function isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) can determine if a thermodynamic parameter for one of the Crick's pair is missing. Finally, the implemented function ThermoResult computesHybridizationInitiation(Environment environment) is the base implementation of the hybridization initiation computation and the symetry correction for self complementary sequences.

If the hybridization initiation can be computed with the function public ThermoResult computesHybridizationInitiation(Environment environment) of one of the following classes : DecomposedInitiation or GlobalInitiation, you directly can create a new class which extends DecomposedInitiation or GlobalInitiation.

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node27.html0000644000175000017500000000555112371207646020065 0ustar marinemarine Parameters for structures containing dangling end

Parameters for structures containing dangling end


Subnode name Attributes attributes values
dangling sequence dangling end XX/X, XXX/X or XXXX/X
  sens 5
    3



Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node17.html0000644000175000017500000002127012371207646020060 0ustar marinemarine New denaturing agent species or other species

New denaturing agent species or other species

1) If the new species is an ion which can't be included in the algorithm from Owczarzy et al. 2008 or if it is a new denaturing agent, you have to create a new instance variable of RegisterMethods in the melting.cinfiguration package. The new private static HashMap<String, Class<? extends CorrectionMethod» register all the corrections for the new species.

/**
* HasMap formamideCorrection : contains all the methods for 
* the new species correction.
*/
	private static HashMap<String, Class<? extends CorrectionMethod>> 
	                                   newSpeciesCorrection = 
	  new HashMap<String, Class<? extends CorrectionMethod>>();

2) You have to create a new method in RegisterMethods to initialise the new HasMap :

/**
* initialises the newSpeciesCorrectionMethod HashMap of 
* the RegisterMethods object.
*/
	private void initialiseNewSpeciesCorrectionMethod(){
		[...]
		newSpeciesCorrection.put("NewSpeciesCorrection-Name", 
		                                   ClassName.class);
	}

3) You have to create a new option to give the possibility to change the correction for the new species. You must add a new public static final String in the OptionManagement class to register the name of the new option. (melting.configuration package)

/**
* Option name for to change the default correction for the 
* new species.
*/
	public static final String newSpeciesOption = "Option-Name";

4) Choose a default new species correction for each type of hybridization in the following methods of OptionManagement :

/**
* initialises the DNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialisesDNADefaultOptions() {
		[...]
		
		this.DNADefaultOptions.put(newSpeciesOption, 
		                    "DNAdefaultCorrection-Name");
	}
	
/**
* initialises the RNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseRNADefaultOptions() {
		[...]
		
		this.RNADefaultOptions.put(newSpeciesOption, 
		                   "RNAdefaultCorrection-Name");

	}
	
/**
* initialises the hybridDefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseHybridDefaultOptions() {
		[...]
		
		this.hybridDefaultOptions.put(newSpeciesOption, 
		                  "DNARNAdefaultCorrection-Name");
		
	}
	
/**
* initialises the mRNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseMRNADefaultOptions() {
		[...]
		
		this.mRNADefaultOptions.put(newSpeciesOption, 
		                  "mRNAdefaultCorrection-Name");

	}

5) You have to register the new option in the HashMap registerEnvironmentOptions of OptionManagement. You just have to add the following line into the method private void initialiseRegisterEnvironmentOptions() of OptionManagement :

/**
* Initialises the registerEnvironmentOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseRegisterEnvironmentOptions(){
		[...]
		
		registerEnvironmentOptions.add(newSpeciesOption);

	}

6) You have to register the new species and the new corrections for it in RegisterMethods (melting.configuration package). You must add the following line to the method private void initialiseOtherCorrectionMethod() :

/**
* initialises the otherCorrectionMethod HashMap of the 
* RegisterMethods object.
*/
	private void initialiseOtherCorrectionMethod(){
		[...]
		
		// create a relationship between the new option and 
		//the corrections registered for the new species.
		otherCorrection.put(OptionManagement.newSpeciesOption, 
		                                 newSpeciesCorrection);
	}

7) You have to complete the method public ThermoResult computeOtherMeltingCorrections(Environment environment) of RegisterMethods. This method is important to correct the melting temperature if another ion or denaturing agent species are present :

public ThermoResult computeOtherMeltingCorrections(Environment 
                                                 environment){
		[...]
		
 // Check if the new species is present in the environment
 if (environment.getNewSpecies() > 0){
 
// Get the correction associated with the option name of the 
// new species.
CorrectionMethod newSpeciesCorrection = 
getCorrectionMethod(OptionManagement.newSpeciesCorrection, 
environment.getOptions().get(OptionManagement.newSpeciesCorrection));
			
if (newSpeciesCorrection == null){
	throw new NoExistingMethodException("There is no implemented 
	                                    new species correction.");
}
else if (newSpeciesCorrection.isApplicable(environment)){
environment.setResult
    (newSpeciesCorrection.correctMeltingResults(environment));
}
else {
	throw new MethodNotApplicableException("The new species correction 
	   is not applicable with this environment 
	   (option " + OptionManagement.newSpeciesCorrection + ").");
}
}

8) Create a new class for the new species corrections as it is explained in the section How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide.

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node16.html0000644000175000017500000001541012371207646020056 0ustar marinemarine New ion species

New ion species

MELTING is currently using the algorithm from Owczarzy et al, 2008 (see the MELTING documentation for the complete reference.)to correct the computed melting temperature depending on the ion concentrations. This algorithm can take into account the effect of monovalent cations and one divalent cation : the magnesium.

1) If the new ion species can be integrated into the algorithm of Owczarzy et al, 2008, you have to change the method public CorrectionMethod getIonCorrectionMethod (Environment environment) of the RegisterMethods class in the melting.configuration package. Otherwise, you must report to the following section for new denaturing agents even thought the new species is not a denaturing agent.

public CorrectionMethod getIonCorrectionMethod
                                  (Environment environment){
		
		// A specific ion correction is required by the user.
		if (environment.getOptions().containsKey
		                    (OptionManagement.ionCorrection)){
		[...]
		}
		
		// No specific ion correction is required, the 
		// algorithm from Owczarzy et al, 2008 will now be 
		// used. You have to include your new ion species
		// here.
		else{
		
		// If it is a new monovalent cation, you must change 
		// the monovalent concentration.
		double monovalent = environment.getNa() + environment.getK() 
		                  + environment.getTris() / 2
		                  + environment.getNewSpecies();
		
		[...]
		
		// Here are the important variable you may have to 
		// change to integrate your new ion species (if it 
		// is a divalent cation or other ion and you know a 
		// relationship between magnesium concentration and 
		// this new ion species.)
		double Mg = environment.getMg() - environment.getDNTP();
		double ratio = Math.sqrt(Mg) / monovalent;
		
		[...]
		}
}

2) If you know a relationship between your new ion species and Na, Mg, Tris or K, don't forget to add your new ion species in the different classes computing a sodium equivalence in the melting.ionCorrection.SodiumEquivalent package. You will have to change the following methods :

In the different classes from the melting.ionCorrection.SodiumEquivalent package.

public double computeSodiumEquivalent(double Na, double Mg, 
      double K,double Tris, double dNTP, double newSpecies) {
		
		// Change the base implementation in the SodiumEquivalent 
		// class too.
		double NaEq = super.getSodiumEquivalent(Na, Mg, K, Tris, 
		                     dNTP, double newSpecies, parameter);

		[...]

		return NaEq;
	}

In the SodiumEquivalentMethod interface from the melting.methodInterfaces package.

public double computeSodiumEquivalent(double Na, double Mg, 
            K, double Tris, double dNTP, double newSpecies);

In the ApproximativeMode class from the melting.approximativeMethods

public void setUpVariables(HashMap<String, String> options) {
		this.environment = new Environment(options);

		if (isNaEqPossible()){
			if (environment.getMg() > 0 || environment.getK() > 0 
			    || environment.getTris() > 0 
			    || environment.getNewSpecies() > 0){
			[...]
			}
		[...]
		}
		[...]
	}

In the Helper class from the melting package

public static double computesNaEquivalent(Environment 
                                          environment){
		double NaEq = environment.getNa() + environment.getK() 
		              + environment.getTris() / 2 
		              + environment.getNewSpecies();
		[...]
	}

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node11.html0000644000175000017500000000535312371207646020056 0ustar marinemarine How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide

How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide



Subsections

Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/node30.html0000644000175000017500000000533112371207646020053 0ustar marinemarine About this document ...

About this document ...

MELTING - development guide

This document was generated using the LaTeX2HTML translator Version 2002-2-1 (1.71)

Copyright © 1993, 1994, 1995, 1996, Nikos Drakos, Computer Based Learning Unit, University of Leeds.
Copyright © 1997, 1998, 1999, Ross Moore, Mathematics Department, Macquarie University, Sydney.

The command line arguments were:
latex2html DeveloppersGuide.tex

The translation was initiated by Computational Neurobiology on 2009-08-24


Computational Neurobiology 2009-08-24
MELTING5.2.0/doc/DeveloppersGuide/labels.pl0000644000175000017500000000025012371207646017667 0ustar marinemarine# LaTeX2HTML 2002-2-1 (1.71) # Associate labels original text with physical files. 1; # LaTeX2HTML 2002-2-1 (1.71) # labels from external_latex_labels array. 1; MELTING5.2.0/doc/DeveloppersGuide/node28.html0000644000175000017500000001175612371207646020072 0ustar marinemarine what to change if you add new subnodes or new attributes

what to change if you add new subnodes or new attributes

The current Handler classes in the package melting.handlers can manage this type of node hierarchy :

<data type="strucure-type">
	<subnode attribute1="value1" attribute2="value2">
		<enthalpy>xx[...]xx.x</enthalpy>
		<entropy>xx[...]xx.x</entropy>
	</subnode> 
	   	
	   	[...]
	
	<subnode sequence="AA/TT">
		<enthalpy>xx[...]xx.x</enthalpy>
		<entropy>xx[...]xx.x</entropy>
	</subnode> 	   	
</data>

1) You have to register your new attribute in the DataHandler class in the melting.handlers package. You need to change the method public void endElement(String uri, String localName, String name) to build the matching key in the dictionnary which will contain the thermodynamic parameters :

	@Override
	public void endElement(String uri, String localName, String name)
			throws SAXException {
		if (subHandler != null) {
			subHandler.endElement(uri, localName, name);
			if (subHandler.hasCompletedNode()) {
				ThermoHandler handler = (ThermoHandler) subHandler;
				String key = name;
				if (handler.getAttribut().containsKey("type")) {
					key += handler.getAttribut().get("type");
				}
				[...]
				
				// Add your new attribute here
			if (handler.getAttribut().containsKey("newAttribute-Name")) {
			key += "subnode-Name" + handler.getAttribut().get("newAttribute-Name");
			}
				[...]
	}

The dictionnary key for each thermodynamic parameter mostly has the following syntax,

Subnode-nameAttribute1Value1Attribute2Value2

but it can be different for some attributes. (see the method in details)

2) You have to create (or change) a method in the DataCollect class from the melting package to more easily get the thermodynamic parameters you need. See the example below :

/**
* to get the Thermodynamics object containing the parameters 
* for the base pair (base1, base2) next to the mismatching 
* base pair.
* @param string base1 : from the sequence (5'3')
* @param string base2 : from the complementary sequence (3'5')
* @return Thermodynamics object containing the parameters for 
* the base pair (base1, base2) next to the mismatching base pair.
*/
public Thermodynamics getClosureValue(String base1, String base2){
		Thermodynamics s = data.get("closure"+"per-"+base1 + "/" 
		                            + base2);
		return s;
	}
	
// Your method can be similar to the following method
public Thermodynamics getNewThermodynamicParameter1(arg-1, ..., arg-n){
	Thermodynamics s = data.get("node-name"+"attribute-1"+value-1 
	                             +[...]+"attribute-n"+value-n);
	return s;
}



Computational Neurobiology 2009-08-24
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' ~9;;5kLe_~Qu͜9sƍ\6l`Yv͚5:^NIHHwp/zĉeee;vYD:ڴiq)eb3339+--')ֶg/ױJH Ly]]ѣGBA4hP߾}:Dtzl/g޽{aT*D"oOQԃhS]T]__… mB;Ftv@ X[[ >|XRRBԨTZ.FBh[#n^Qo &߿#..1wb-2y>eG͞=',o֭1bDBB Fm&,KYbEpps֯_5gggwwwDqFBȆ zիW}a׮]7o6\GILL ͛@J6 lhc999ۚ*|MIENDB`MELTING5.2.0/doc/images/DNARNASingleMismatch.eps0000644000175000017500000020164512371207646020406 0ustar marinemarine%!PS-Adobe-3.0 EPSF-3.0 %%BoundingBox: 0 0 454 255 %%Pages: 0 %%Creator: LibreOffice 3.4 %%Title: none %%CreationDate: none %%LanguageLevel: 2 %%EndComments %%BeginProlog %%BeginResource: procset SDRes-Prolog 1.0 0 /b4_inc_state save def /dict_count countdictstack def /op_count count 1 sub def userdict begin 0 setgray 0 setlinecap 1 setlinewidth 0 setlinejoin 10 setmiterlimit[] 0 setdash newpath /languagelevel where {pop languagelevel 1 ne {false setstrokeadjust false setoverprint} if} if /bdef {bind def} bind def /c {setgray} bdef /l {neg lineto} bdef /rl {neg rlineto} bdef /lc {setlinecap} bdef /lj {setlinejoin} bdef /lw {setlinewidth} bdef /ml {setmiterlimit} bdef /ld {setdash} bdef /m {neg moveto} bdef /ct {6 2 roll neg 6 2 roll neg 6 2 roll neg curveto} bdef /r {rotate} bdef /t {neg translate} bdef /s {scale} bdef /sw {show} bdef /gs {gsave} bdef /gr {grestore} bdef /f {findfont dup length dict begin {1 index /FID ne {def} {pop pop} ifelse} forall /Encoding ISOLatin1Encoding def currentdict end /NFont exch definefont pop /NFont findfont} bdef /p {closepath} bdef /sf {scalefont setfont} bdef /ef {eofill}bdef /pc {closepath stroke}bdef /ps {stroke}bdef /pum {matrix currentmatrix}bdef /pom {setmatrix}bdef /bs {/aString exch def /nXOfs exch def /nWidth exch def currentpoint nXOfs 0 rmoveto pum nWidth aString stringwidth pop div 1 scale aString show pom moveto} bdef %%EndResource %%EndProlog %%BeginSetup %%EndSetup %%Page: 1 1 %%BeginPageSetup %%EndPageSetup pum 0.02837 0.02833 s 0 -8999 t /tm matrix currentmatrix def tm setmatrix -2870 -9494 t 1 1 s gs tm setmatrix 0 0 t 1 1 s gs gs 0 0 m 15998 0 l 15998 8998 l 0 8998 l 0 0 l 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bl7N6s8MpipAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7N6s8MpipAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7N6s8MpipAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7W9$3!Ulrr,Sbr_-#ZrW'`brdk'"rmUiH^k)L.rdX~> bl7W9$3!Ulrr,Sbr_-#ZrW'`brdk'"rmUiH^k)L.rdX~> bl7W9$3!Ulrr,Sbr_-#ZrW'`brdk'"rmUiH^k)L.rdX~> bl.T9rr*!nrr,UjrW#XcrW'`brdk'"rmUiH^k)L.rdX~> bl.T9rr*!nrr,UjrW#XcrW'`brdk'"rmUiH^k)L.rdX~> bl.T9rr*!nrr,UjrW#XcrW'`brdk'"rmUiH^k)L.rdX~> ao;<6!rbkerr2pkrVhA`J\ZiPbJ8].bPm"~> ao;<6!rbkerr2pkrVhA`J\ZiPbJ8].bPm"~> ao;<6!rbkerr2pkrVhA`J\ZiPbJ8].bPm"~> b5VB6!rbkerr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> b5VB6!rbkerr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> b5VB6!rbkerr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> bPqK7s8N$lrr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> bPqK7s8N$lrr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> bPqK7s8N$lrr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> bl7W9r;H[irr)mkpAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7W9r;H[irr)mkpAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7W9r;H[irr)mkpAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7K5!<2mipAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7K5!<2mipAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7K5!<2mipAP'-Jc:6"Jc=-t!5O0bbPm"~> 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See the file COPYING (GNU General Public License) for license conditions. As a special exception, permission is granted to include this font program in a Postscript or PDF file that consists of a document that contains text to be displayed or printed using this font, regardless of the conditions or license applying to the document itself.) readonly def /Copyright (Copyright (URW)++,Copyright 1999 by (URW)++ Design & Development) readonly def /FullName (Nimbus Roman No9 L Regular Italic) readonly def /FamilyName (Nimbus Roman No9 L) readonly def /Weight (Regular) readonly def /ItalicAngle -15.5 def /isFixedPitch false def /UnderlinePosition -100 def /UnderlineThickness 50 def end readonly def /FontName /NimbusRomNo9L-ReguItal def /PaintType 0 def /WMode 0 def /FontBBox {-169 -270 1010 924} readonly def /FontType 1 def /FontMatrix [0.001 0.0 0.0 0.001 0.0 0.0] readonly def /Encoding StandardEncoding def currentdict end currentfile eexec D9D66F633B846A989B9974B0179FC6CC445BC2C03103C68570A7B354A4A280AE 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cleartomark %%EndFont %%BeginFont: StandardSymL %!PS-AdobeFont-1.0: StandardSymL 001.005 %%CreationDate: Thu Oct 21 1999 % Copyright URW Software, Copyright 1997 by URW % URW Software, Copyright 1997 by URW % See the file COPYING (GNU General Public License) for license conditions. % As a special exception, permission is granted to include this font % program in a Postscript or PDF file that consists of a document that % contains text to be displayed or printed using this font, regardless % of the conditions or license applying to the document itself. 12 dict begin /FontInfo 10 dict dup begin /version (001.005) readonly def /Notice (URW Software, Copyright 1997 by URW. See the file COPYING (GNU General Public License) for license conditions. As a special exception, permission is granted to include this font program in a Postscript or PDF file that consists of a document that contains text to be displayed or printed using this font, regardless of the conditions or license applying to the document itself.) readonly def /Copyright (Copyright URW Software, Copyright 1997 by URW) readonly def /FullName (Standard Symbols L) readonly def /FamilyName (Standard Symbols L) readonly def /Weight (Regular) readonly def /ItalicAngle 0.0 def /isFixedPitch false def /UnderlinePosition -229 def /UnderlineThickness 46 def end readonly def /FontName /StandardSymL def /PaintType 0 def /WMode 0 def /FontBBox {-180 -293 1090 1010} readonly def /FontType 1 def /FontMatrix [0.001 0.0 0.0 0.001 0.0 0.0] readonly def /Encoding 256 array 0 1 255 {1 index exch /.notdef put} for dup 68 /Delta put dup 99 /chi put dup 100 /delta put dup 229 /summation put readonly def currentdict end currentfile eexec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cleartomark %%EndFont %%BeginFont: CMR10 %!PS-AdobeFont-1.0: CMR10 003.002 %%Title: CMR10 %Version: 003.002 %%CreationDate: Mon Jul 13 16:17:00 2009 %%Creator: David M. Jones %Copyright: Copyright (c) 1997, 2009 American Mathematical Society %Copyright: (), with Reserved Font Name CMR10. % This Font Software is licensed under the SIL Open Font License, Version 1.1. % This license is in the accompanying file OFL.txt, and is also % available with a FAQ at: http://scripts.sil.org/OFL. %%EndComments FontDirectory/CMR10 known{/CMR10 findfont dup/UniqueID known{dup /UniqueID get 5000793 eq exch/FontType get 1 eq and}{pop false}ifelse {save true}{false}ifelse}{false}ifelse 11 dict begin /FontType 1 def /FontMatrix [0.001 0 0 0.001 0 0 ]readonly def /FontName /CMR10 def /FontBBox {-40 -250 1009 750 }readonly def /UniqueID 5000793 def /PaintType 0 def /FontInfo 9 dict dup begin /version (003.002) readonly def /Notice (Copyright \050c\051 1997, 2009 American Mathematical Society \050\051, with Reserved Font Name CMR10.) readonly def /FullName (CMR10) readonly def /FamilyName (Computer Modern) readonly def /Weight (Medium) readonly def /ItalicAngle 0 def 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cleartomark {restore}if %%EndFont %%BeginFont: NimbusRomNo9L-Regu %!PS-AdobeFont-1.0: NimbusRomNo9L-Regu 1.05 %%CreationDate: Wed Dec 22 1999 % Copyright (URW)++,Copyright 1999 by (URW)++ Design & Development % (URW)++,Copyright 1999 by (URW)++ Design & Development % See the file COPYING (GNU General Public License) for license conditions. % As a special exception, permission is granted to include this font % program in a Postscript or PDF file that consists of a document that % contains text to be displayed or printed using this font, regardless % of the conditions or license applying to the document itself. 12 dict begin /FontInfo 10 dict dup begin /version (1.05) readonly def /Notice ((URW)++,Copyright 1999 by (URW)++ Design & Development. See the file COPYING (GNU General Public License) for license conditions. As a special exception, permission is granted to include this font program in a Postscript or PDF file that consists of a document that contains text to be displayed or printed using this font, regardless of the conditions or license applying to the document itself.) readonly def /Copyright (Copyright (URW)++,Copyright 1999 by (URW)++ Design & Development) readonly def /FullName (Nimbus Roman No9 L Regular) readonly def /FamilyName (Nimbus Roman No9 L) readonly def /Weight (Regular) readonly def /ItalicAngle 0.0 def /isFixedPitch false def /UnderlinePosition -100 def /UnderlineThickness 50 def end readonly def /FontName /NimbusRomNo9L-Regu def /PaintType 0 def /WMode 0 def /FontBBox {-168 -281 1000 924} readonly def /FontType 1 def /FontMatrix [0.001 0.0 0.0 0.001 0.0 0.0] readonly def /Encoding StandardEncoding def currentdict end currentfile eexec D9D66F633B846A989B9974B0179FC6CC445BC2C03103C68570A7B354A4A280AE 6FBF7F9888E039AB60FCAF852EB4CE3AFEB979D5EA70FDE44A2AE5C8C0166C27 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0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 cleartomark {restore}if %%EndFont %%BeginFont: NimbusRomNo9L-MediItal %!PS-AdobeFont-1.0: NimbusRomNo9L-MediItal 1.05 %%CreationDate: Wed Dec 22 1999 % Copyright (URW)++,Copyright 1999 by (URW)++ Design & Development % (URW)++,Copyright 1999 by (URW)++ Design & Development % See the file COPYING (GNU General Public License) for license conditions. % As a special exception, permission is granted to include this font % program in a Postscript or PDF file that consists of a document that % contains text to be displayed or printed using this font, regardless % of the conditions or license applying to the document itself. 12 dict begin /FontInfo 10 dict dup begin /version (1.05) readonly def /Notice ((URW)++,Copyright 1999 by (URW)++ Design & Development. See the file COPYING (GNU General Public License) for license conditions. As a special exception, permission is granted to include this font program in a Postscript or PDF file that consists of a document that contains text to be displayed or printed using this font, regardless of the conditions or license applying to the document itself.) readonly def /Copyright (Copyright (URW)++,Copyright 1999 by (URW)++ Design & Development) readonly def /FullName (Nimbus Roman No9 L Medium Italic) readonly def /FamilyName (Nimbus Roman No9 L) readonly def /Weight (Bold) readonly def /ItalicAngle -15.3 def /isFixedPitch false def /UnderlinePosition -100 def /UnderlineThickness 50 def end readonly def /FontName /NimbusRomNo9L-MediItal def /PaintType 0 def /WMode 0 def /FontBBox {-200 -324 996 964} readonly def /FontType 1 def /FontMatrix [0.001 0.0 0.0 0.001 0.0 0.0] readonly def /Encoding StandardEncoding def currentdict end currentfile eexec D9D66F633B846A989B9974B0179FC6CC445BC2C03103C68570A7B354A4A280AE 6FBF7F9888E039AB60FCAF852EB4CE3AFEB979D5EA70FDE44A2AE5C8C0166C27 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0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 0000000000000000000000000000000000000000000000000000000000000000 cleartomark %%EndFont %%BeginFont: NimbusRomNo9L-Medi %!PS-AdobeFont-1.0: NimbusRomNo9L-Medi 1.05 %%CreationDate: Wed Dec 22 1999 % Copyright (URW)++,Copyright 1999 by (URW)++ Design & Development % (URW)++,Copyright 1999 by (URW)++ Design & Development % See the file COPYING (GNU General Public License) for license conditions. % As a special exception, permission is granted to include this font % program in a Postscript or PDF file that consists of a document that % contains text to be displayed or printed using this font, regardless % of the conditions or license applying to the document itself. 12 dict begin /FontInfo 10 dict dup begin /version (1.05) readonly def /Notice ((URW)++,Copyright 1999 by (URW)++ Design & Development. See the file COPYING (GNU General Public License) for license conditions. As a special exception, permission is granted to include this font program in a Postscript or PDF file that consists of a document that contains text to be displayed or printed using this font, regardless of the conditions or license applying to the document itself.) readonly def /Copyright (Copyright (URW)++,Copyright 1999 by (URW)++ Design & Development) readonly def /FullName (Nimbus Roman No9 L Medium) readonly def /FamilyName (Nimbus Roman No9 L) readonly def /Weight (Bold) readonly def /ItalicAngle 0.0 def /isFixedPitch false def /UnderlinePosition -100 def /UnderlineThickness 50 def end readonly def /FontName /NimbusRomNo9L-Medi def /PaintType 0 def /WMode 0 def /FontBBox {-168 -341 1000 960} readonly def /FontType 1 def /FontMatrix [0.001 0.0 0.0 0.001 0.0 0.0] readonly def /Encoding StandardEncoding def currentdict end currentfile eexec D9D66F633B846A989B9974B0179FC6CC445BC2C03103C68570A7B354A4A280AE 6FBF7F9888E039AB60FCAF852EB4CE3AFEB979D5EA70FDE44A2AE5C8C0166C27 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(a)f(speci\002c)g(nearest)g(neighbor)e(model)h(to)h(compute)f(the)h (contrib)n(ution)e(of)722 1403 y(single)e(mismatch)g(to)h(the)f (thermodynamic)d(of)j(helix-coil)f(transition.)27 b(Y)-9 b(ou)21 b(can)g(use)g(one)722 1503 y(of)f(the)g(follo)n(wing)f(:)724 1636 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)548 1802 y Fz(allsanpe)n(y)39 b FD(\(from)19 b(Alla)o(wi,)h(Santalucia)g (and)f(Pe)o(yret)h(1997,)e(1998)h(and)h(1999\))e(\(by)i(def)o(ault\)) 724 1968 y(D)t(N)q(A)t(/)t(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E) t(S)660 2134 y Fz(wat10)41 b FD(\(from)19 b(W)-7 b(atkins)21 b(et)f(al.)26 b(2011\))18 b(\(by)i(def)o(ault\))724 2300 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)682 2466 y Fz(tur06)42 b FD(\(from)19 b(Lu)h(et)g(al.)26 b(2006\))662 2599 y Fz(zno07)43 b FD(\(from)19 b(Da)n(vis)i(et)f(al.)26 b(2007\))18 b(\(by)i(def)o(ault\))665 2731 y Fz(zno08)40 b FD(\(from)19 b(Da)n(vis)i(et)f(al.)26 b(2008\))722 2897 y(T)-7 b(o)17 b(change)f(the)g(\002le)i(containing)d(the)h (thermodynamic)e(parameters)h(for)h(single)h(mismatch)722 2997 y(computation,)j(the)i(same)g(syntax)f(as)i(the)f(one)f(for)g(the) h FB(-nn)h FD(option)d(is)j(used.)30 b(Single)21 b(mis-)722 3097 y(matches)f(are)g(not)g(tak)o(en)g(into)g(account)f(by)h(the)g (approximati)n(v)o(e)d(mode.)515 3263 y FB(-GU)j Fx(method_name)722 3362 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g(nearest)g (neighbor)e(model)h(to)h(compute)f(the)h(contrib)n(ution)e(of)722 3462 y(GU)e(base)e(pairs)h(to)g(the)g(thermodynamic)d(of)i(helix-coil)g (transition.)24 b(Y)-9 b(ou)19 b(can)h(use)g(one)f(of)722 3562 y(the)h(follo)n(wing)f(:)724 3694 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)684 3861 y Fz(tur99)40 b FD(\(from)19 b(Mathe)n(ws)h(et)g(al.)26 b(1999\))679 3993 y Fz(ser12)41 b FD(\(from)19 b(Serra)h(et)g(al.)26 b(2012\))18 b(\(by)i(def)o(ault\))722 4159 y(T)-7 b(o)27 b(change)e(the)i(\002le)g(containing)d(the)j(thermodynamic)c (parameters)i(for)h(GU)h(base)g(pair)722 4259 y(computation,)g(the)h (same)f(syntax)g(as)i(the)e(one)g(for)g(the)h FB(-nn)g FD(option)e(is)j(used.)46 b(GU)28 b(base)722 4359 y(pairs)20 b(are)h(not)e(tak)o(en)h(into)g(account)f(by)h(the)g(approximati)n(v)o (e)d(mode.)515 4525 y FB(-tanMM)j Fx(method_name)722 4624 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g(nearest)g (neighbor)e(model)h(to)h(compute)f(the)h(contrib)n(ution)e(of)722 4724 y(tandem)g(mismatches)g(to)g(the)h(thermodynamic)c(of)j (helix-coil)f(transition.)34 b(Y)-9 b(ou)23 b(can)g(use)722 4824 y(one)d(of)g(the)g(follo)n(wing)f(:)724 4956 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)1905 5255 y FD(10)p eop end %%Page: 11 11 TeXDict begin 11 10 bop 548 523 a Fz(allsanpe)n(y)39 b FD(\(from)19 b(Alla)o(wi,)h(Santalucia)g(and)f(Pe)o(yret)h(1997,)e (1998)h(and)h(1999\))e(\(by)i(def)o(ault\))724 689 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)684 855 y Fz(tur99)40 b FD(\(from)19 b(Mathe)n(ws)h(et)g(al.)26 b(1999\))18 b(\(by)i(def)o(ault\))722 1021 y(T)-7 b(o)30 b(change)e(the)i(\002le)g (containing)e(the)i(thermodynamic)c(parameters)j(for)g(tandem)f(mis-) 722 1121 y(match)22 b(computation,)e(the)j(same)f(syntax)g(as)h(the)f (one)g(for)f(the)i FB(-nn)g FD(option)e(is)i(used.)31 b(T)-7 b(an-)722 1220 y(dem)27 b(mismatches)f(are)h(not)g(tak)o(en)f (into)h(account)e(by)i(the)g(approximati)n(v)o(e)d(mode.)44 b(Note)722 1320 y(that)21 b(not)e(all)i(the)f(mismatched)f(Crick')-5 b(s)21 b(pairs)f(ha)n(v)o(e)g(been)f(in)m(v)o(estigated.)515 1486 y FB(-intLP)h Fx(method_name)722 1586 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g(nearest)g(neighbor)e(model)h(to)h (compute)f(the)h(contrib)n(ution)e(of)722 1685 y(internal)g(loop)f(to)i (the)f(thermodynamic)d(of)j(helix-coil)f(transition.)34 b(Y)-9 b(ou)22 b(can)i(use)f(one)g(of)722 1785 y(the)d(follo)n(wing)f (:)724 1918 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)665 2084 y Fz(san04)40 b FD(\(from)19 b(Hicks)h(and)g(Santalucia)f(2004\))g (\(by)g(def)o(ault\))724 2250 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t (X)t(E)t(S)682 2416 y Fz(tur06)42 b FD(\(from)19 b(Lu)h(et)g(al.)26 b(2006\))18 b(\(by)i(def)o(ault\))662 2549 y Fz(zno07)43 b FD(\(from)19 b(Badhw)o(ar)g(et)i(al.)k(2007,)19 b(only)g(for)h(1x2)f (loop\))722 2715 y(T)-7 b(o)29 b(change)f(the)g(\002le)i(containing)d (the)h(thermodynamic)e(parameters)h(for)h(internal)g(loop)722 2814 y(computation,)i(the)g(same)g(syntax)g(as)g(the)h(one)e(for)g(the) h FB(-nn)h FD(option)e(is)i(used.)54 b(Internal)722 2914 y(loops)20 b(are)g(not)g(tak)o(en)g(into)g(account)f(by)g(the)i (approximati)n(v)o(e)c(mode.)515 3080 y FB(-sinDE)k Fx(method_name)722 3180 y FD(F)o(orces)k(to)g(use)h(a)f(speci\002c)g(nearest)g(neighbor)e (model)h(to)h(compute)f(the)h(contrib)n(ution)e(of)722 3279 y(single)h(dangling)e(end)h(to)h(the)g(thermodynamic)c(of)j (helix-coil)g(transition.)35 b(Y)-9 b(ou)23 b(can)g(use)722 3379 y(one)d(of)g(the)g(follo)n(wing)f(:)724 3512 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)637 3678 y Fz(bom00)40 b FD(\(from)19 b(Bommarito)g(et)h(al.)26 b(2000\))18 b(\(by)i(def)o(ault\))541 3811 y Fz(sugdna02)38 b FD(\(from)19 b(Ohmichi)g(et)i(al.)k(2002,)19 b(only)g(for)h(polyA)f(dangling)f (ends\))724 3977 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)550 4143 y Fz(sugrna02)39 b FD(\(from)19 b(Ohmichi)g(et)i(al.)k(2002,)19 b(only)g(for)h(polyA)f(dangling)f(ends\))679 4276 y Fz(ser08)41 b FD(\(from)19 b(Miller)h(et)h(al.)k(2008\))19 b(\(by)g(def)o(ault\)) 722 4442 y(T)-7 b(o)20 b(change)f(the)h(\002le)h(containing)d(the)i (thermodynamic)c(parameters)j(for)h(single)f(dangling)722 4541 y(end)k(computation,)f(the)i(same)g(syntax)e(as)j(the)e(one)g(for) g(the)h FB(-nn)g FD(option)e(is)j(used.)35 b(Single)722 4641 y(dangling)19 b(ends)h(are)g(not)g(tak)o(en)f(into)h(account)f(by) h(the)g(approximati)n(v)o(e)d(mode.)1905 5255 y(11)p eop end %%Page: 12 12 TeXDict begin 12 11 bop 515 523 a FB(-secDE)20 b Fx(method_name)722 623 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g(nearest)g(neighbor) e(model)h(to)h(compute)f(the)h(contrib)n(ution)e(of)722 722 y(double)d(dangling)g(end)h(to)h(the)g(thermodynamic)c(of)j (helix-coil)g(transition.)28 b(Y)-9 b(ou)21 b(can)g(use)722 822 y(one)f(of)g(the)g(follo)n(wing)f(:)724 955 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)541 1121 y Fz(sugdna02)38 b FD(\(from)19 b(Ohmichi)g(et)i(al.)k(2002,)19 b(only)g(for)h(polyA)f (dangling)f(ends\))i(\(by)f(def)o(ault\))724 1287 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)550 1453 y Fz(sugrna02)39 b FD(\(from)19 b(Ohmichi)g(et)i(al.)k(2002,)19 b(only)g(for)h(polyA)f (dangling)f(ends\))679 1586 y Fz(ser05)41 b FD(\(from)19 b(O')o(toole)g(et)h(al.)26 b(2005\))677 1719 y Fz(ser06)43 b FD(\(from)19 b(O')o(toole)g(et)h(al.)26 b(2006\))18 b(\(by)i(def)o(ault\))722 1885 y(T)-7 b(o)18 b(change)e(the)h(\002le)h (containing)d(the)i(thermodynamic)d(parameters)i(for)h(double)e (dangling)722 1984 y(end)21 b(computation,)f(the)h(same)h(syntax)f(as)h (the)g(one)f(for)g(the)h FB(-nn)g FD(option)e(is)j(used.)29 b(Double)722 2084 y(dangling)19 b(ends)h(are)g(not)g(tak)o(en)f(into)h (account)f(by)h(the)g(approximati)n(v)o(e)d(mode.)515 2250 y FB(-longDE)j Fx(method_name)722 2350 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g(nearest)g(neighbor)e(model)h(to)h (compute)f(the)h(contrib)n(ution)e(of)722 2449 y(long)k(dangling)f(end) h(to)h(the)f(thermodynamic)e(of)i(helix-coil)f(transition.)47 b(Y)-9 b(ou)27 b(can)g(use)722 2549 y(one)20 b(of)g(the)g(follo)n(wing) f(:)724 2682 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)541 2848 y Fz(sugdna02)38 b FD(\(from)19 b(Ohmichi)g(et)i(al.)k(2002,)19 b(only)g(for)h(polyA)f(dangling)f(ends\))i(\(by)f(def)o(ault\))724 3014 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)550 3180 y Fz(sugrna02)39 b FD(\(from)19 b(Ohmichi)g(et)i(al.)k(2002,)19 b(only)g(for)h(polyA)f(dangling)f(ends\))722 3346 y(T)-7 b(o)26 b(change)d(the)i(\002le)h(containing)d(the)i(thermodynamic)d (parameters)i(for)g(long)g(dangling)722 3445 y(end)i(computation,)e (the)i(same)g(syntax)f(as)i(the)f(one)f(for)g(the)h FB(-nn)h FD(option)d(is)j(used.)42 b(Long)722 3545 y(dangling)19 b(ends)h(are)g(not)g(tak)o(en)f(into)h(account)f(by)h(the)g (approximati)n(v)o(e)d(mode.)515 3711 y FB(-sinB)o(U)k Fx(method_name)722 3811 y FD(F)o(orces)k(to)g(use)h(a)f(speci\002c)g (nearest)g(neighbor)e(model)h(to)h(compute)f(the)h(contrib)n(ution)e (of)722 3910 y(single)c(b)n(ulge)f(loop)g(to)h(the)g(thermodynamic)d (of)j(helix-coil)e(transition.)24 b(Y)-9 b(ou)18 b(can)h(use)g(one)722 4010 y(of)h(the)g(follo)n(wing)f(:)724 4143 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)665 4309 y Fz(san04)40 b FD(\(from)19 b(Santalucia)g(2004\))674 4442 y Fz(tan04)40 b FD(\(from)19 b(T)-7 b(anaka)19 b(et)i(al.)k(2004\))19 b(\(by)g(def)o(ault\))724 4608 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t (X)t(E)t(S)676 4774 y Fz(ser07)44 b FD(\(from)19 b(Blose)i(et)f(al.)26 b(2007\))682 4907 y Fz(tur06)42 b FD(\(from)19 b(Lu)h(et)g(al.)26 b(1999)19 b(and)g(2006\))g(\(by)g(def)o(ault\))1905 5255 y(12)p eop end %%Page: 13 13 TeXDict begin 13 12 bop 722 523 a FD(T)-7 b(o)31 b(change)f(the)g (\002le)i(containing)d(the)h(thermodynamic)e(parameters)h(for)i(single) f(b)n(ulge)722 623 y(loop)21 b(computation,)f(the)i(same)g(syntax)f(as) i(the)f(one)f(for)g(the)h FB(-nn)h FD(option)d(is)j(used.)30 b(Single)722 722 y(b)n(ulge)20 b(loops)g(are)g(not)g(tak)o(en)f(into)h (account)f(by)h(the)g(approximati)n(v)o(e)d(mode.)515 888 y FB(-lonB)o(U)j Fx(method_name)722 988 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g(nearest)g(neighbor)e(model)h(to)h (compute)f(the)h(contrib)n(ution)e(of)722 1088 y(long)f(b)n(ulge)g (loop)g(to)h(the)g(thermodynamic)c(of)k(helix-coil)f(transition.)31 b(Y)-9 b(ou)23 b(can)f(use)h(one)722 1187 y(of)d(the)g(follo)n(wing)f (:)724 1320 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)665 1486 y Fz(san04)40 b FD(\(from)19 b(Hicks)h(and)g(Santalucia)f(2004\))g (\(by)g(def)o(ault\))724 1652 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t (X)t(E)t(S)682 1818 y Fz(tur06)42 b FD(\(from)19 b(Mathe)n(ws)h(et)g (al.)26 b(1999)19 b(and)g(Lu)h(et)h(al)g(2006\))d(\(by)i(def)o(ault\)) 722 1984 y(T)-7 b(o)20 b(change)d(the)i(\002le)h(containing)d(the)j (thermodynamic)15 b(parameters)j(for)h(long)f(b)n(ulge)g(loop)722 2084 y(computation,)i(the)i(same)g(syntax)g(as)g(the)g(one)g(for)f(the) h FB(-nn)h FD(option)d(is)j(used.)30 b(Long)21 b(b)n(ulge)722 2183 y(loops)f(are)g(not)g(tak)o(en)g(into)g(account)f(by)g(the)i (approximati)n(v)o(e)c(mode.)515 2350 y FB(-CNG)j Fx(method_name)722 2449 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g(nearest)g (neighbor)e(model)h(to)h(compute)f(the)h(contrib)n(ution)e(of)722 2549 y(CNG)c(repeats)e(to)h(the)f(thermodynamic)d(of)j(helix-coil)g (transition.)23 b(N)18 b(represents)f(a)h(single)722 2648 y(mismatch)i(of)g(type)g(N/N.)g(Y)-9 b(ou)20 b(can)g(use)g(one)g (of)g(the)g(follo)n(wing)e(:)724 2781 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)669 2947 y Fz(br)l(o05)40 b FD(\(from)19 b(Magdalena)f(et)j(al.)k(2005\))19 b(\(by)g(def)o (ault\))722 3113 y(T)-7 b(o)28 b(change)f(the)h(\002le)g(containing)e (the)i(thermodynamic)c(parameters)j(for)g(CNG)i(repeats)722 3213 y(computation,)16 b(the)j(same)g(syntax)e(as)i(the)g(one)f(for)g (the)g FB(-nn)h FD(option)e(is)j(used.)k(CNG)19 b(repeats)722 3313 y(are)k(not)g(tak)o(en)g(into)g(account)f(by)h(the)g(approximati)n (v)o(e)d(mode.)33 b(Be)24 b(a)o(w)o(are)e(:)32 b(Melting)23 b(can)722 3412 y(compute)29 b(the)i(contrib)n(ution)d(of)i(CNG)i (repeats)e(to)h(the)f(thermodynamic)e(of)i(helix-coil)722 3512 y(transition)20 b(for)f(only)h(2)g(to)g(7)h(CNG)g(repeats.)515 3678 y FB(-ino)f Fx(method_name)722 3778 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g(nearest)g(neighbor)e(model)h(to)h (compute)f(the)h(contrib)n(ution)e(of)722 3877 y(inosine)e(bases)g (\(I\))g(to)g(the)g(thermodynamic)d(of)i(helix-coil)g(transition.)27 b(Y)-9 b(ou)20 b(can)h(use)g(one)722 3977 y(of)f(the)g(follo)n(wing)f (:)724 4110 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)665 4276 y Fz(san05)40 b FD(\(from)19 b(W)-7 b(atkins)21 b(and)e(Santalucia)h(2005\))e(\(by)i(def)o(ault\))724 4442 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)662 4608 y Fz(zno07)43 b FD(\(from)19 b(Wright)h(et)g(al.)26 b(2007,)18 b(only)i(IU)g(base)g(pairs\))g(\(by)g(def)o(ault\))722 4774 y(T)-7 b(o)27 b(change)f(the)h(\002le)g(containing)e(the)i (thermodynamic)d(parameters)i(for)g(inosine)g(bases)722 4873 y(computation,)31 b(the)g(same)g(syntax)g(as)g(the)g(one)g(for)f (the)h FB(-nn)g FD(option)f(is)i(used.)57 b(Inosine)722 4973 y(bases)21 b(\(I\))f(are)g(not)g(tak)o(en)f(into)h(account)f(by)h (the)g(approximati)n(v)o(e)d(mode.)1905 5255 y(13)p eop end %%Page: 14 14 TeXDict begin 14 13 bop 515 523 a FB(-ha)20 b Fx(method_name)722 623 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g(nearest)g(neighbor) e(model)h(to)h(compute)f(the)h(contrib)n(ution)e(of)722 722 y(hydroxyadenine)d(bases)25 b(\(A*\))g(to)g(the)f(thermodynamic)e 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b(can)g(use)g(one)g(of)g(the)g(follo)n(wing)f(:)724 2084 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)665 2250 y Fz(asa05)40 b FD(\(from)19 b(Asanuma)g(et)i(al.)k(2005\)\(by)17 b(def)o(ault\))722 2416 y(T)-7 b(o)34 b(change)e(the)i(\002le)g (containing)e(the)h(thermodynamic)e(parameters)h(for)h(azobenzene)722 2516 y(computation,)28 b(the)g(same)h(syntax)e(as)i(the)f(one)g(for)f (the)i FB(-nn)f FD(option)f(is)i(used.)49 b(Azoben-)722 2615 y(zenes)26 b(\(X_T)f(for)g(trans)h(azobenzenes)e(and)h(X_C)h(for)f (cis)i(azobenzenes\))c(are)j(not)f(tak)o(en)722 2715 y(into)20 b(account)f(by)h(the)g(approximati)n(v)o(e)d(mode.)515 2881 y FB(-lck)j Fx(method_name)722 2980 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g(nearest)g(neighbor)e(model)h(to)h (compute)f(the)h(contrib)n(ution)e(of)722 3080 y(single)17 b(lock)o(ed)g(nucleic)f(acids)i(\(AL,)f(GL,)g(TL)g(and)g(CL\))h(to)f (the)g(thermodynamic)d(of)j(helix-)722 3180 y(coil)k(transition.)j(Y)-9 b(ou)19 b(can)h(use)h(one)e(of)h(the)g(follo)n(wing)f(:)724 3313 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)661 3479 y Fz(mct04)40 b FD(\(from)19 b(McT)m(igue)g(et)i(al.)k(2004\))647 3611 y Fz(owc11)40 b FD(\(from)19 b(Owczarzy)g(et)i(al.)k(2011\))19 b(\(by)g(def)o(ault\))722 3778 y(T)-7 b(o)27 b(change)f(the)h(\002le)h (containing)d(the)i(thermodynamic)c(parameters)j(for)h(single)f(lock)o (ed)722 3877 y(nucleic)18 b(acids)i(computation,)c(the)j(same)g(syntax) f(as)i(the)f(one)f(for)g(the)h FB(-nn)h FD(option)d(is)j(used.)722 3977 y(Lock)o(ed)27 b(nucleic)g(acids)g(\(AL,)h(GL,)f(TL)h(and)f(CL\))h (are)f(not)g(tak)o(en)h(into)f(account)f(by)i(the)722 4076 y(approximati)n(v)o(e)17 b(mode.)515 4242 y FB(-tanLck)j Fx(method_name)722 4342 y FD(F)o(orces)25 b(to)g(use)h(a)f(speci\002c)g (nearest)g(neighbor)e(model)h(to)h(compute)f(the)h(contrib)n(ution)e (of)722 4442 y(consecuti)n(v)o(e)18 b(lock)o(ed)g(nucleic)g(acids)h (\(AL,)g(GL,)g(TL)g(and)f(CL\))i(to)f(the)g(thermodynamic)d(of)722 4541 y(helix-coil)j(transition.)24 b(Y)-9 b(ou)20 b(can)g(use)g(one)g (of)g(the)g(follo)n(wing)f(:)724 4674 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)647 4840 y Fz(owc11)40 b FD(\(from)19 b(Owczarzy)g(et)i(al.)k(2011\))19 b(\(by)g(def)o(ault\)) 1905 5255 y(14)p eop end %%Page: 15 15 TeXDict begin 15 14 bop 722 523 a FD(T)-7 b(o)34 b(change)e(the)h (\002le)h(containing)e(the)h(thermodynamic)d(parameters)j(for)f (consecuti)n(v)o(e)722 623 y(lock)o(ed)20 b(nucleic)h(acids)g (computation,)d(the)j(same)h(syntax)e(as)i(the)f(one)f(for)g(the)h FB(-nn)h FD(option)722 722 y(is)j(used.)35 b(Lock)o(ed)22 b(nucleic)h(acids)h(\(AL,)f(GL,)h(TL)f(and)g(CL\))h(are)g(not)f(tak)o (en)g(into)h(account)722 822 y(by)c(the)g(approximati)n(v)o(e)d(mode.) 515 988 y FB(-sinMMLck)22 b Fx(method_name)722 1088 y FD(F)o(orces)j(to)g(use)h(a)f(speci\002c)g(nearest)g(neighbor)e(model)h (to)h(compute)f(the)h(contrib)n(ution)e(of)722 1187 y(single)18 b(mismatch)f(in)h(consecuti)n(v)o(e)e(lock)o(ed)h(nucleic)h(acids)g (\(AL,)f(GL,)h(TL)g(and)f(CL\))i(to)f(the)722 1287 y(thermodynamic)f (of)j(helix-coil)f(transition.)24 b(Y)-9 b(ou)20 b(can)g(use)g(one)g (of)g(the)g(follo)n(wing)f(:)724 1420 y(D)t(N)q(A)25 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)647 1586 y Fz(owc11)40 b FD(\(from)19 b(Owczarzy)g(et)i(al.)k(2011\))19 b(\(by)g(def)o(ault\)) 722 1752 y(T)-7 b(o)17 b(change)f(the)g(\002le)i(containing)d(the)h (thermodynamic)e(parameters)h(for)h(single)h(mismatch)722 1851 y(in)22 b(consecuti)n(v)o(e)d(lock)o(ed)h(nucleic)h(acids)g (computation,)e(the)i(same)g(syntax)g(as)g(the)h(one)e(for)722 1951 y(the)g FB(-nn)g FD(option)e(is)i(used.)k(Lock)o(ed)18 b(nucleic)h(acids)h(\(AL,)f(GL,)g(TL)g(and)g(CL\))h(are)f(not)g(tak)o (en)722 2051 y(into)h(account)f(by)h(the)g(approximati)n(v)o(e)d(mode.) 515 2217 y FB(-ion)j Fx(method_name)722 2316 y FD(F)o(orces)h(to)f(use) h(a)g(speci\002c)g(ion)f(correction.)k(Y)-9 b(ou)20 b(can)g(use)h(one)f (of)g(the)h(follo)n(wing)e(correc-)722 2416 y(tions)i(:)722 2549 y FB(Sodium)g(corr)o(ections)724 2682 y FD(D)t(N)q(A)k FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)665 2848 y Fz(ahs01)40 b FD(\(from)19 b(v)n(on)g(Ahsen)h(et)h(al.)k(2001\))642 2980 y Fz(kam71)40 b FD(\(from)19 b(Frank-Kamenetskii)e(2001\))564 3113 y Fz(owc1904)39 b FD(\(equation)18 b(19)i(from)f(Owczarzy)g(et)i (al.)26 b(2004\))564 3246 y Fz(owc2004)39 b FD(\(equation)18 b(20)i(from)f(Owczarzy)g(et)i(al.)26 b(2004\))564 3379 y Fz(owc2104)39 b FD(\(equation)18 b(21)i(from)f(Owczarzy)g(et)i(al.)26 b(2004\))564 3512 y Fz(owc2204)39 b FD(\(equation)18 b(21)i(from)f(Owczarzy)g(et)i(al.)26 b(2004\))18 b(\(by)h(def)o(ault\)) 663 3645 y Fz(san96)42 b FD(\(from)19 b(Santalucia)g(et)i(al.)k(1996\)) 665 3778 y Fz(san04)40 b FD(\(from)19 b(Santalucia)g(et)i(al.)k(1998,) 19 b(2004\))673 3910 y Fz(sc)o(hlif)53 b FD(\(from)19 b(Schildkraut)f(and)i(Lifson)f(1965\))590 4043 y Fz(tanna06)40 b FD(\(from)19 b(T)-7 b(an)20 b(et)h(al.)k(2006\))541 4176 y Fz(wetdna91)39 b FD(\(from)19 b(wetmur)g(1991\))724 4342 y(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)e(O)t(R)h(M)t FD(R)t(N)q(A)t(/)t(R)t(N)q(A)i FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)588 4508 y Fz(tanna07)42 b FD(\(from)19 b(T)-7 b(an)20 b(et)h(al.)k(2007\)) 19 b(\(by)g(def)o(ault\))550 4641 y Fz(wetrna91)40 b FD(\(from)19 b(wetmur)g(1991\))724 4807 y(D)t(N)q(A)t(/)t(R)t(N)q(A)26 b FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)425 4973 y Fz(wetdnarna91)39 b FD(\(from)19 b(wetmur)g(1991\))1905 5255 y(15)p eop end %%Page: 16 16 TeXDict begin 16 15 bop 722 523 a FB(Magnesium)21 b(corr)o(ections)724 656 y FD(D)t(N)q(A)k FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)545 822 y Fz(owcmg08)40 b FD(\(from)19 b(Owczarzy)g(et)i(al.)k(2008\))19 b(\(by)g(def)o(ault\))571 955 y Fz(tanmg06)41 b FD(\(from)19 b(T)-7 b(an)20 b(et)h(al.)k(2006\))724 1121 y(R)t(N)q(A)h FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)e(O)t(R)h(M)t FD(R)t(N)q(A)t(/)t(R)t (N)q(A)i FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)570 1287 y Fz(tanmg07)42 b FD(\(from)19 b(T)-7 b(an)20 b(et)h(al.)k(2007\))19 b(\(by)g(def)o(ault\))722 1453 y FB(Mixed)i(Na)f(Mg)h(corr)o(ections) 724 1586 y FD(D)t(N)q(A)k FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)527 1752 y Fz(owcmix08)40 b FD(\(from)19 b(Owczarzy)g(et)i(al.)k(2008\))19 b(\(by)g(def)o(ault\))551 1885 y Fz(tanmix07)43 b FD(\(from)19 b(T)-7 b(an)20 b(et)h(al.)k(2007\))724 2051 y(R)t(N)q(A)h FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)e(O)t(R)h(M)t FD(R)t(N)q(A)t(/)t(R)t (N)q(A)i FA(D)t(U)t(P)t(L)t(E)t(X)t(E)t(S)551 2217 y Fz(tanmix07)43 b FD(\(from)19 b(T)-7 b(an)20 b(et)h(al.)k(2007\))19 b(\(by)g(def)o(ault\))722 2383 y(The)24 b(ef)n(fect)g(of)f(ions)h(on)g (thermodynamic)d(stability)j(of)g(nucleic)f(acid)h(duple)o(x)o(es)e(is) j(com-)722 2482 y(ple)o(x,)c(and)h(the)f(correcting)f(functions)h(are)g (at)i(best)f(rough)e(approximations.)26 b(By)d(def)o(ault,)722 2582 y(the)i(program)e(use)j(the)f(algorithm)e(from)h(Owczarzy)h(et)g (al)h(2008)e(:)35 b(ratio)25 b(=)h Fv([)p FD(Mg)3128 2552 y Ft(0)p Fp(:)p Ft(5)3210 2582 y Fv(])g FD(and)722 2682 y(mono)o(v)n(alent)18 b(=)i(Na)h(+)f(T)m(ris)h(+)g(K)722 2814 y(if)g(mono)o(v)n(alent)c(=)k(0,)f(a)g(magnesium)f(correction)f (is)j(used.)722 2947 y(if)g(ratio)f(<)g(0.22,)f(a)i(sodium)e (correction)f(is)j(used.)722 3080 y(if)g(0.22)e(<=)h(ratio)g(<)h(6,)f (a)g(mix)o(ed)f(Na)i(Mg)f(correction)e(is)k(used.)722 3213 y(if)f(ratio)f(>=)g(6,)g(a)h(magnesium)d(correction)h(is)i(used.) 722 3346 y(e)o(xample)e(:)809 3562 y Fr(Command)41 b(line)h(:)h("-ion)f (owcmg08")722 3977 y FD(if)26 b(you)f(w)o(ant)h(to)f(force)g(the)g(use) h(of)g(the)f(magnesium)f(correction)g(from)g(Owczarzy)h(et)h(al)722 4076 y(2008.)43 b(This)27 b(correction)e(will)i(be)g(used)f (independently)d(of)k(the)f(cations)h(present)f(in)h(the)722 4176 y(solution.)515 4342 y FB(-naeq)20 b Fx(method_name)722 4442 y FD(F)o(orces)i(to)g(use)g(a)g(speci\002c)g(ion)f(correction)f (which)h(gi)n(v)o(es)g(a)h(sodium)f(equi)n(v)n(alent)f(concen-)722 4541 y(tration)g(if)g(other)g(cations)g(are)g(present.)k(Y)-9 b(ou)20 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y(sequences)19 b(containing)f(one)i(single)g (mismatch.)k Fv([)p FD(Na)2092 3797 y Fs(+)2144 3827 y Fv(])19 b(=)f FD(1)i(M,)g Fv([)p FD(nucleic)g(acid)o Fv(])e(=)g FD(4)12 b Ff(\001)g FD(10)3165 3797 y Fj(\000)p Ft(4)3266 3827 y FD(M)639 4023 y(F)o(or)20 b(DN)m(A/RN)m(A)h(duple)o(x) o(es,)d(the)j(same)f(model)f(is)j(used,)d(taking)h(parameters)f(from)g (W)-7 b(atkins)515 4122 y(et)20 b(al.)26 b(\(2011\).)d(The)d(only)f (mismatches)h(permitted)f(are)h Fr(dA/rA)p FD(,)e Fr(dT/rU)p FD(,)h Fr(dC/rC)f FD(and)i Fr(dG/rG)p FD(.)639 4321 y FB(Example)h FD(:)598 4559 y Fw(D)p Fz(H)715 4441 y Fl(\022)775 4502 y Fr(CAT)775 4615 y(GAU)906 4441 y Fl(\023)986 4559 y Fv(=)d Fw(D)p Fz(H)1186 4441 y Fl(\022)1246 4502 y Fr(CA)1246 4615 y(GA)1333 4441 y Fl(\023)1406 4559 y Fv(+)12 b Fw(D)p Fz(H)1600 4441 y Fl(\022)1660 4502 y Fr(AT)1660 4615 y(AU)1747 4441 y Fl(\023)639 4907 y FD(\(The)20 b(same)g(computation)e(is)j(performed)d(for)h Fw(D)p Fz(S)q FD(\))1905 5255 y(24)p eop end %%Page: 25 25 TeXDict begin 25 24 bop 515 2049 a @beginspecial 0 @llx 0 @lly 454 @urx 255 @ury 3437 @rwi @setspecial %%BeginDocument: images/DNARNASingleMismatch.eps %!PS-Adobe-3.0 EPSF-3.0 %%BoundingBox: 0 0 454 255 %%Pages: 0 %%Creator: LibreOffice 3.4 %%Title: none %%CreationDate: none %%LanguageLevel: 2 %%EndComments %%BeginProlog %%BeginResource: procset SDRes-Prolog 1.0 0 /b4_inc_state save def /dict_count countdictstack def /op_count count 1 sub def userdict begin 0 setgray 0 setlinecap 1 setlinewidth 0 setlinejoin 10 setmiterlimit[] 0 setdash newpath /languagelevel where {pop languagelevel 1 ne {false setstrokeadjust false setoverprint} if} if /bdef {bind def} bind def /c {setgray} bdef /l {neg lineto} bdef /rl {neg rlineto} bdef /lc {setlinecap} bdef /lj {setlinejoin} bdef /lw {setlinewidth} bdef /ml {setmiterlimit} bdef /ld {setdash} bdef /m {neg moveto} bdef /ct {6 2 roll neg 6 2 roll neg 6 2 roll neg curveto} bdef /r {rotate} bdef /t {neg translate} bdef /s {scale} bdef /sw {show} bdef /gs {gsave} bdef /gr {grestore} bdef /f {findfont dup length dict begin {1 index /FID ne {def} {pop pop} ifelse} forall /Encoding ISOLatin1Encoding def currentdict end /NFont exch definefont pop /NFont findfont} bdef /p {closepath} bdef /sf {scalefont setfont} bdef /ef {eofill}bdef /pc {closepath stroke}bdef /ps {stroke}bdef /pum {matrix currentmatrix}bdef /pom {setmatrix}bdef /bs {/aString exch def /nXOfs exch def /nWidth exch def currentpoint nXOfs 0 rmoveto pum nWidth aString stringwidth pop div 1 scale aString show pom moveto} bdef %%EndResource %%EndProlog %%BeginSetup %%EndSetup %%Page: 1 1 %%BeginPageSetup %%EndPageSetup pum 0.02837 0.02833 s 0 -8999 t /tm matrix currentmatrix def tm setmatrix -2870 -9494 t 1 1 s gs tm setmatrix 0 0 t 1 1 s gs gs 0 0 m 15998 0 l 15998 8998 l 0 8998 l 0 0 l eoclip newpath gs 0 0 m 15998 0 l 15998 8998 l 0 8998 l 0 0 l eoclip newpath 0.996 c 7999 8999 m 0 8999 l 0 0 l 15999 0 l 15999 8999 l 7999 8999 l p ef 0 lw 1 lj 0.699 c 6432 7752 m 1390 7752 l 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y(F)o(or)20 b(RN)m(A)h(duple)o(x)o(es,)d (the)i(dif)n(ferent)f(models)g(to)h(computes)f(the)i(thermodynamic)16 b(contrib)n(u-)515 4827 y(tion)k(of)g(tandem)f(mismatch)g(to)i(the)f (helix)g(coil)g(stability)g(are)g(more)g(comple)o(x.)1905 5255 y(28)p eop end %%Page: 29 29 TeXDict begin 29 28 bop 515 523 a FB(Symmetric)25 b(tandem)h (mismatches)h(:)36 b(Model)27 b(fr)o(om)e(Zhi)i(J)o(ohm)e(Lu,)j (Douglas)e(H.)g(T)-8 b(ur)o(ner)515 623 y(and)20 b(Da)n(vid)g(H.)g (Mathews,)h(2006)598 830 y Fw(D)p Fz(h)p Fv(\()p FD(tandem-mismatch)l Fv(\))e(=)f Fn(d)10 b Fz(h)1544 843 y Ft(tandem)p Fj(\000)p Ft(mismatch)p Fs(+)p Ft(closing)p Fj(\000)p Ft(base)p Fj(\000)p Ft(pairs)639 1137 y FD(Where)20 b(:)639 1237 y Fn(d)10 b Fz(h)732 1250 y Ft(mismatch)p Fj(\000)p Ft(nucleotides)1329 1237 y FD(accounts)25 b(for)g(the)g(identity)g(of)h(the)f(double)g (mismatch)g(nucleotides)515 1337 y(and)19 b(the)i(identity)e(of)h(the)g (base)g(pairs)h(adjacent)e(to)h(the)h(tandem)e(mismatches.)639 1436 y FB(Example)i 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JcG<@!!%TMJcFL)J,~> JcG<@!5jBfJcFL)J,~> JcG<@!5jBfJcFL)J,~> JcG<@!5jBfJcFL)J,~> %%EndData showpage %%Trailer end %%EOF %%EndDocument @endspecial 183 x(Figure)28 b(10:)42 b(Comparison)27 b(of)i(e)o(xperimental)d(and)j(computed)e(Tm)h(for)g(v)n(arious)g(sets) i(of)f(RN)m(A)515 4796 y(sequences)19 b(containing)e(one)i(tandem)g (mismatch.)24 b Fv([)p FD(Na)2136 4765 y Fs(+)2188 4796 y Fv(])18 b(=)f FD(1)j(M,)g Fv([)p FD(nucleic)f(acid)o Fv(])f(=)g FD(1)11 b Ff(\001)g FD(10)3204 4765 y Fj(\000)p Ft(4)3305 4796 y FD(M)1905 5255 y(30)p eop end %%Page: 31 31 TeXDict begin 31 30 bop 515 523 a FB(4.1.5)81 b(Inter)o(nal)20 b(loop)g(effect)515 679 y FD(The)f(internal)h(loops)f(\(more)g(than)g (tw)o(o)h(adjacent)g(mismatches\))f(are)h(tak)o(en)f(into)h(account)f (b)n(ut)h(the)515 778 y(tw)o(o)j(\002rst)h(and)f(positions)g(cannot)f (be)i(mismatched.)33 b(Moreo)o(v)o(er)21 b(the)i(thermodynamic)d (parame-)515 878 y(ters)h(are)f(still)i(not)e(a)n(v)n(ailable)h(for)f (e)n(v)o(ery)f(possible)h(cases.)27 b(In)20 b(such)h(a)g(case,)g(the)f (program,)f(unable)515 978 y(to)h(compute)f(an)o(y)h(rele)n(v)n(ant)g (result,)g(will)h(quit)g(with)f(a)h(w)o(arning.)k(Moreo)o(v)o(er)m(,)18 b(the)i(thermodynam-)515 1077 y(ics)g(of)f(the)h(nucleic)e(acids)i (within)f(the)h(internal)e(loop)h(are)g(salt)i(independent)c(and)i(no)g (salt)h(correc-)515 1177 y(tion)26 b(will)h(be)f(applied)f(to)i(it.)44 b(Ho)n(we)n(v)o(er)m(,)25 b(the)i(thermodynamics)c(of)j(the)g(terminal) g(mismatches)515 1276 y(are)e(salt)i(dependent)d(and)h(a)h(salt)h (correction)d(will)i(be)g(applied)f(to)h(them.)38 b(The)25 b(thermodynamic)515 1376 y(model)19 b(for)h(DN)m(A)g(and)g(RN)m(A)h (duple)o(x)o(es)d(are)j(similar)-5 b(.)515 1596 y FB(DN)n(A)21 b(duplexes)f(:Model)h(fr)o(om)e(J)o(ohn)h(Santalucia,)f(Jr)-8 b(.)25 b(and)c(Donald)f(Hicks,)g(2004)598 1799 y Fw(D)p Fz(h)p Fv(\()p FD(internal-loop\(n\))-5 b Fv(\))19 b(=)f Fn(d)10 b Fz(h)1475 1811 y Ft(asymmetry)1763 1799 y Fv(+)i Fn(d)e Fz(h)1933 1812 y Ft(left)p Fj(\000)p 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JcFO*!!%TMJcF'rJ,~> JcFO*!!%TMJcF'rJ,~> JcFO*!!%TMJcF'rJ,~> JcFO*!!%TMJcF'rJ,~> JcFO*!!%TMJcF'rJ,~> JcFO*!!%TMJcF'rJ,~> JcFO*!5jBfJcF'rJ,~> JcFO*!5jBfJcF'rJ,~> JcFO*!5jBfJcF'rJ,~> %%EndData showpage %%Trailer end %%EOF %%EndDocument @endspecial 183 x FD(Figure)28 b(11:)42 b(Comparison)27 b(of)i(e)o(xperimental)d(and)j(computed)e(Tm)h(for)g(v)n(arious)g(sets) i(of)f(RN)m(A)515 2739 y(sequences)19 b(containing)f(one)i(1x2)f (internal)h(loop.)k Fv([)p FD(Na)2118 2709 y Fs(+)2169 2739 y Fv(])19 b(=)f FD(1)i(M,)g Fv([)p FD(nucleic)g(acid)o Fv(])f(=)f FD(1)12 b Ff(\001)g FD(10)3191 2709 y Fj(\000)p Ft(4)3292 2739 y FD(M)515 2981 y FB(4.1.6)81 b(GU)20 b(w)o(ob)o(ble)h(base)f(pairs)h(effect)515 3136 y FD(The)f(w)o(obble)h (GU)g(base)g(pairs)g(are)g(tak)o(en)g(into)g(account.)26 b(This)21 b(pairing)f(is)i(a)g(non-W)-7 b(atson-Crick)515 3236 y(base)23 b(pairing)f(between)g(tw)o(o)i(nucleotides)e(in)h(RN)m (A)h(molecules,)f(b)n(ut)g(the)g(thermodynamic)d(sta-)515 3336 y(bility)f(of)h(a)g(w)o(obble)f(base)h(pair)f(is)i(comparable)d (to)h(that)h(of)g(a)g(W)-7 b(atson-Crick)19 b(base)h(pair)-5 b(.)25 b(Melting)515 3435 y(can)c(also)i(compute)d(the)i(thermodynamic) c(of)k(patterns)f(with)h(se)n(v)o(eral)g(adjacent)f(GU)h(base)g(pairs.) 515 3535 y(This)28 b(program)e(computes)h(the)i(hybridisation)c (enthalp)o(y)i(and)h(entrop)o(y)f(from)g(the)h(elementary)515 3635 y(parameters)19 b(of)h(each)f(Crick')-5 b(s)21 b(pair)f (containing)e(the)i(GU)h(base)f(pairs.)667 3881 y Fw(D)p Fz(h)760 3894 y Ft(pattern)p Fj(\000)p Ft(composed)p Fj(\000)p Ft(of)p Fj(\000)p Ft(GU)p Fj(\000)p Ft(base)p Fj(\000)p Ft(pairs)1873 3881 y Fv(=)2020 3887 y Fw(\345)2089 3881 y Fn(d)10 b Fz(h)2182 3898 y Ft(Crick)2318 3880 y Fi(0)2336 3898 y Ft(spair)p Fj(\000)p Ft(containing)p Fj(\000)p Ft(GU)p Fj(\000)p Ft(base)p Fj(\000)p Ft(pairs)639 4028 y FB(Examples)21 b FD(:)26 b(One)20 b(GU)g(base)h(pair)598 4247 y Fw(D)p Fz(H)715 4130 y Fl(\022)775 4191 y Fr(GUC)775 4304 y(CGG)906 4130 y Fl(\023)986 4247 y Fv(=)d Fw(D)p Fz(H)1186 4130 y Fl(\022)1246 4191 y Fr(GU)1246 4304 y(CG)1333 4130 y Fl(\023)1406 4247 y Fv(+)12 b Fw(D)p Fz(H)1600 4130 y Fl(\022)1660 4191 y Fr(UC)1660 4304 y(GG)1747 4130 y Fl(\023)639 4576 y FB(Examples)21 b FD(:)26 b(T)-7 b(w)o(o)20 b(adjacent)g(GU)g(base)h(pairs)598 4795 y Fw(D)p Fz(H)715 4677 y Fl(\022)775 4738 y Fr(GUGC)775 4852 y(CGUG)950 4677 y Fl(\023)1029 4795 y Fv(=)d Fw(D)p Fz(H)1229 4677 y Fl(\022)1290 4738 y Fr(GU)1290 4852 y(CG)1377 4677 y Fl(\023)1450 4795 y Fv(+)12 b Fw(D)p Fz(H)1644 4677 y Fl(\022)1703 4738 y Fr(UG)1703 4852 y(GU)1791 4677 y Fl(\023)1863 4795 y Fv(+)g Fw(D)p Fz(H)2057 4677 y Fl(\022)2117 4738 y Fr(UC)2117 4852 y(GG)2204 4677 y Fl(\023)1905 5255 y FD(33)p eop end %%Page: 34 34 TeXDict begin 34 33 bop 639 523 a FD(\(The)20 b(same)g(computation)e (is)j(performed)d(for)h Fw(D)p Fz(S)q FD(\))639 623 y(F)o(or)h(further) f(information,)e(see)k(the)f(referenced)e(articles.)p 515 738 1674 4 v 513 837 4 100 v 565 807 a 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y(sequences)h(containing)e(long)i(polyA)g (dangling)f(ends.)57 b Fv([)p FD(Na)2354 3702 y Fs(+)2406 3733 y Fv(])25 b(=)e FD(1)31 b(M,)g Fv([)p FD(nucleic)20 b(acid)o Fv(])k(=)g FD(1)15 b Ff(\001)515 3832 y FD(10)599 3802 y Fj(\000)p Ft(4)701 3832 y FD(M)1905 5255 y(41)p eop end %%Page: 42 42 TeXDict begin 42 41 bop 515 523 a FB(4.1.10)80 b(Single)21 b(b)n(ulge)g(loop)f(effect)515 679 y FD(The)h(single)g(b)n(ulge)f (loops,)h(that)h(is)g(the)f(single)g(unmatched)e(internal)i (nucleotides,)f(can)h(be)g(tak)o(en)515 778 y(into)f(account.)27 b(,)21 b(b)n(ut)g(all)h(the)f(thermodynamic)c(parameters)j(are)h(not)g (a)n(v)n(ailable.)27 b(In)20 b(such)h(a)g(case,)515 878 y(the)16 b(result)g(is)i(unpredictable,)c(and)i(all)h(cases)g(are)f (possible.)23 b(There)16 b(are)g(se)n(v)o(eral)g(dif)n(ferent)e(models) 515 978 y(to)20 b(compute)f(the)h(thermodynamic)d(of)j(single)g(b)n (ulge)f(loop:)515 1192 y FB(DN)n(A)i(and)f(RN)n(A)h(duplexes)g(:near)o (est)e(neighbor)h(model)h("NNN")598 1361 y Fw(D)p Fz(h)p Fv(\()p FD(single-b)n(ulge-loop)-5 b Fv(\))19 b(=)f Fn(d)10 b Fz(h)1533 1374 y Ft(unpaired)p Fj(\000)p Ft(nucleotid)p Fs(+)p Ft(adjacent)p Fj(\000)p Ft(base)p Fj(\000)p Ft(pairs)639 1630 y FB(Example)21 b FD(:)k(If)c(the)f(duple)o(x)e(is)j(:)515 1765 y Fr(GCTTAGGC)515 1865 y(CGA-TCCG)598 2099 y Fw(D)p Fz(H)715 1982 y Fl(\022)775 2043 y Fr(GCTTAGGC)775 2156 y(CGA-TCCG)1124 1982 y Fl(\023)1204 2099 y Fv(=)d Fw(D)p Fz(H)6 b FD(perfectly-matching-seque)o(nce-)o(1)f Fv(+)12 b Fw(D)p Fz(H)6 b FD(single-b)n(ulge-loop)1340 2281 y Fv(+)12 b Fw(D)p Fz(H)6 b FD(perfectly-matching-sequ)o(en)o(ce-2)939 2464 y Fw(D)p Fz(H)1056 2347 y Fl(\022)1117 2408 y Fr(GCTTAGGC)1117 2521 y(CGA-TCCG)1465 2347 y Fl(\023)1545 2464 y Fv(=)18 b Fw(D)p Fz(H)1745 2347 y Fl(\022)1805 2408 y Fr(GCT)1805 2521 y(CGA)1936 2347 y Fl(\023)2009 2464 y Fv(+)12 b Fw(D)p Fz(H)2203 2347 y Fl(\022)2262 2408 y Fr(TTA)2262 2521 y(A-T)2393 2347 y Fl(\023)2466 2464 y Fv(+)g Fw(D)p Fz(H)2660 2347 y Fl(\022)2719 2408 y Fr(AGGC)2719 2521 y(TCCG)2894 2347 y Fl(\023)639 2790 y FD(\(The)20 b(same)g(computation) e(is)j(performed)d(for)h Fw(D)p Fz(S)q FD(\))639 2890 y(Ho)n(we)n(v)o(er)m(,)32 b(some)e(types)h(of)g(single)f(b)n(ulge)h (loop)f(can')o(t)g(be)g(only)g(modelled)g(with)h(a)g(NNN)515 2989 y(nearest)22 b(neighbor)e(model)h(and)h(the)g(follo)n(wing)e (models)i(can)g(gi)n(v)o(e)g(more)f(reliable)h(and)f(accurate)515 3089 y(results)f(\(mostly)g(for)f(RN)m(A)i(single)f(b)n(ulge)g (loops.\))515 3303 y FB(DN)n(A)h(duplexes)f(:Model)h(fr)o(om)e(J)o(ohn) h(Santalucia,)f(Jr)-8 b(.)25 b(and)c(Donald)f(Hicks,)g(2004)598 3472 y Fw(D)p Fz(h)p Fv(\()p FD(single-b)n(ulge-loop)-5 b Fv(\))19 b(=)f Fn(d)10 b Fz(h)1533 3485 y Ft(interv)o(ening)p Fj(\000)p Ft(NN)1964 3472 y Fv(+)i Fn(d)e Fz(h)2134 3485 y Ft(closing)p Fj(\000)p Ft(A)-7 b(T)p Fj(\000)p Ft(penalty)604 3597 y Fw(D)p Fz(s)p Fv(\()p FD(single-b)n(ulge-loop)m Fv(\))18 b(=)g Fn(d)10 b Fz(s)1520 3610 y Ft(b)o(ulge)p Fj(\000)p Ft(loop)p Fj(\000)p Ft(of)p Fj(\000)p Ft(1)2006 3597 y Fv(+)i Fn(d)e Fz(s)2166 3610 y Ft(interv)o(ening)p Fj(\000)p Ft(NN)2597 3597 y Fv(+)i Fn(d)e Fz(s)2757 3610 y Ft(closing)p Fj(\000)p Ft(A)-7 b(T)p Fj(\000)p Ft(penalty)639 3866 y FD(Where)20 b(:)639 3965 y Fn(d)10 b Fz(h)732 3978 y Ft(b)o(ulge)p Fj(\000)p Ft(loop)p Fj(\000)p Ft(of)p Fj(\000)p Ft(1)1227 3965 y FD(accounts)19 b(for)g(the)i(b)n(ulge)e (loop)g(of)h(1)h(nucleotide.)639 4065 y Fn(d)10 b Fz(h)732 4078 y Ft(interv)o(ening)p Fj(\000)p Ft(NN)1172 4065 y FD(accounts)20 b(for)f(the)h(interv)o(ening)e(base)i(pair)g(stack.) 639 4165 y Fn(d)10 b Fz(h)732 4178 y Ft(closing)p Fj(\000)p Ft(A)-7 b(T)p Fj(\000)p Ft(penalty)1282 4165 y FD(accounts)16 b(for)f(each)i(A)-9 b(T)16 b(base)h(pair)f(adjacent)f(to)i(the)f (single)h(b)n(ulge)f(loop.)639 4264 y FB(Example)21 b FD(:)598 4562 y Fw(D)p Fz(H)715 4445 y Fl(\022)775 4506 y Fr(GAC)775 4619 y(C-G)906 4445 y Fl(\023)986 4562 y Fv(=)d Fw(D)p Fz(H)1186 4445 y Fl(\022)1246 4506 y Fr(GC)1246 4619 y(CG)1333 4445 y 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bl7N6s8MpipAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7N6s8MpipAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7N6s8MpipAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7W9$3!Ulrr,Sbr_-#ZrW'`brdk'"rmUiH^k)L.rdX~> bl7W9$3!Ulrr,Sbr_-#ZrW'`brdk'"rmUiH^k)L.rdX~> bl7W9$3!Ulrr,Sbr_-#ZrW'`brdk'"rmUiH^k)L.rdX~> bl.T9rr*!nrr,UjrW#XcrW'`brdk'"rmUiH^k)L.rdX~> bl.T9rr*!nrr,UjrW#XcrW'`brdk'"rmUiH^k)L.rdX~> bl.T9rr*!nrr,UjrW#XcrW'`brdk'"rmUiH^k)L.rdX~> ao;<6!rbkerr2pkrVhA`J\ZiPbJ8].bPm"~> ao;<6!rbkerr2pkrVhA`J\ZiPbJ8].bPm"~> ao;<6!rbkerr2pkrVhA`J\ZiPbJ8].bPm"~> b5VB6!rbkerr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> b5VB6!rbkerr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> b5VB6!rbkerr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> bPqK7s8N$lrr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> bPqK7s8N$lrr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> bPqK7s8N$lrr2pkp\k0.Jc:6"Jc=-t!5O0bbPm"~> bl7W9r;H[irr)mkpAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7W9r;H[irr)mkpAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7W9r;H[irr)mkpAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7K5!<2mipAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7K5!<2mipAP'-Jc:6"Jc=-t!5O0bbPm"~> bl7K5!<2mipAP'-Jc:6"Jc=-t!5O0bbPm"~> 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JcC<$JcC<$JcC<$JcC<$JcC<$S,\!~> JcC<$JcC<$JcC<$JcC<$JcC<$S,\!~> JcC<$JcC<$JcC<$JcC<$JcC<$S,\!~> JcC<$JcC<$JcC<$JcC<$JcC<$S,\!~> JcC<$JcC<$JcC<$JcC<$JcC<$S,\!~> JcC<$JcC<$JcC<$JcC<$JcC<$S,\!~> JcC<$JcC<$JcC<$JcC<$JcC<$S,\!~> JcC<$JcC<$JcC<$JcC<$JcC<$S,\!~> JcC<$JcC<$JcC<$JcC<$JcC<$S,\!~> JcC<$JcC<$JcC<$JcC<$JcC<$S,\!~> %%EndData showpage %%Trailer end %%EOF %%EndDocument @endspecial 183 x FD(Figure)18 b(26:)25 b(Comparison)18 b(of)h(e)o(xperimental)e(and)i(computed)e(Tm)j(for)e(v)n(arious)h(sets) h(of)f(DN)m(A)h(se-)515 2357 y(quences)c(containing)f(consecuti)n(v)o (e)g(Lock)o(ed)h(Nucleic)h(Acids)h(and)e(a)i(single)f(mismatch.)23 b Fv([)p FD(Na)3224 2327 y Fs(+)3276 2357 y Fv(])15 b(=)515 2457 y FD(1)20 b(M,)g Fv([)p FD(nucleic)g(acid)o Fv(])f(=)f FD(2)12 b Ff(\001)g FD(10)1412 2427 y Fj(\000)p Ft(6)1512 2457 y FD(M)515 2727 y Fy(4.2)99 b(The)26 b(melting)f(temperatur)n(e) 515 2883 y FD(Then)19 b(the)h(melting)g(temperature)e(is)j(computed)d (by)i(the)g(follo)n(wing)f(formula:)689 2984 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b(the)h(e)o(xcess)f(is)h(suf)n(\002cient,)f(the)g(total)g (concentration)515 4878 y(is)33 b(equi)n(v)n(alent)d(to)i(the)g (concentration)d(of)j(the)g(strand)f(in)h(e)o(xcess.)60 b(Therefore,)33 b(if)f(one)f(strand)515 4978 y(is)d(in)f(e)o(xcess,)h (the)f(actual)g(formula)e(is)j(ef)n(fecti)n(v)o(ely)21 b Fz(C)2109 4990 y FD(max)2270 4978 y Ff(\000)10 b Fz(C)2398 5005 y FD(min)2531 4978 y Fm(=)p FD(2)27 b(b)n(ut)g(if)c Fz(C)2901 4990 y FD(max)3071 4978 y Ff(\035)18 b Fz(C)3225 5005 y FD(min)3358 4978 y(,)1905 5255 y(55)p eop end %%Page: 56 56 TeXDict begin 56 55 bop 511 523 a Fz(C)564 535 y FD(max)723 523 y Ff(\000)8 b Fz(C)849 551 y FD(min)982 523 y Fm(=)p FD(2)21 b(is)h(equi)n(v)n(alent)d(to)j(the)f(total)g(concentration)15 b Fz(C)2429 535 y Fo(T)2475 523 y FD(.)29 b(If)17 b Fz(C)2651 535 y FD(max)2820 523 y(is)22 b(close)f(to)d Fz(C)3225 551 y FD(min)3358 523 y(,)511 623 y Fz(C)564 635 y FD(max)723 623 y Ff(\000)8 b Fz(C)849 650 y FD(min)981 623 y Fm(=)p FD(2)20 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y Fs(+)1607 3878 y Fv(])18 b(=)g FD(1)i(M,)h Fv([)p FD(nucleic)e(acid)p Fv(])f(=)g FD(1)12 b Ff(\001)g FD(10)2628 3848 y Fj(\000)p Ft(4)2729 3878 y FD(M)1905 5255 y(57)p eop end %%Page: 58 58 TeXDict begin 58 57 bop 515 523 a Fy(4.4)99 b(Corr)n(ection)26 b(f)n(or)e(the)i(concentration)h(of)e(cations)515 679 y FD(After)i(the)g(program)e(computed)g(the)i(melting)f(temperature)f (for)i Fv([)p FD(Na)2589 648 y Fs(+)2641 679 y Fv(])p FD(=1,)i(an)e(ion)f(correction)515 778 y(wille)g(be)g(applied)g(either) f(directly)g(on)h(the)g(computed)e(melting)i(temperature)e(or)i(on)f (the)h(com-)515 878 y(puted)i(entrop)o(y)-5 b(.)51 b(In)29 b(the)h(last)g(case,)i(the)e(melting)f(temperature)e(is)k(computed)c (using)i(the)h(\002rst)515 978 y(formula)21 b(of)h(the)h Fz(Melting)f(temper)o(atur)m(e)g FD(section.)32 b(W)-7 b(e)23 b(must)g(enter)f(at)h(least)h(one)e(of)g(the)h(follo)n(w-)515 1077 y(ing)d(ion)g(concentrations)f(:)26 b Fv([)p FD(Na)1444 1047 y Fs(+)1496 1077 y Fv(])p FD(,)21 b Fv([)p FD(K)1644 1047 y Fs(+)1696 1077 y Fv(])p FD(,)g Fv([)p FD(T)m(ris)1915 1045 y Fs(+)1967 1077 y Fv(])g FD(or)f Fv([)p FD(Mg)2239 1047 y Ft(2)p Fs(+)2322 1077 y Fv(])h FD(and)f(se)n(v)o(eral)g(ion)h (corrections)e(are)515 1177 y(proposed)f(\(see)i(the)g(reference)f (table)h(to)g(ha)n(v)o(e)g(more)f(information\):)515 1398 y FB(4.4.1)81 b(Sodium)21 b(corr)o(ections)639 1554 y Ff(\017)41 b Fz(ahs01)1242 1653 y Fw(D)p Fz(S)18 b Fv(=)g Fw(D)p Fz(S)1529 1688 y Fs([)p FD(Na)1642 1654 y Fd(+)1685 1688 y Fs(]=)p Ft(1)13 b(M)1865 1653 y Fv(+)f FD(0)p Fm(:)p FD(847)g Ff(\002)g Fv(\()p Fz(N)g Ff(\000)g FD(1)p Fv(\))g Ff(\002)g FD(log)m Fv([)p FD(Na)2785 1619 y Fs(+)2836 1653 y Fv(])722 1818 y FD(Where)20 b Fz(N)26 b FD(is)c(the)e(length)f(of)h(the)g(duple)o(x.)639 1984 y Ff(\017)41 b Fz(kam71)1169 2084 y(T)10 b(m)19 b Fv(=)f Fz(T)11 b(m)1504 2119 y Fs([)p FD(Na)1617 2084 y Fd(+)1660 2119 y Fs(]=)p Ft(1)i(M)1840 2084 y Fv(+)f(\()p FD(7)p Fm(:)p FD(95)g Ff(\000)g FD(3)p Fm(:)p FD(06)g Ff(\002)h Fn(c)2472 2097 y Fo(G)m(C)2553 2084 y Fv(\))f Ff(\002)g FD(ln)o Fv([)p FD(Na)2858 2050 y Fs(+)2909 2084 y Fv(])722 2249 y FD(Where)22 b Fn(c)1012 2262 y Fo(G)m(C)1120 2249 y FD(is)g(the)e(frequence)e(of)i(GC)h(base)f(pairs)g(in)h(the)f(duple)o (x.)639 2415 y Ff(\017)41 b Fz(mar)o(sc)o(hdot)1169 2597 y(T)10 b(m)19 b Fv(=)f Fz(T)11 b(m)1504 2633 y Fs([)p FD(Na)1617 2598 y Fd(+)1660 2633 y Fs(]=)p Ft(1)i(M)1840 2597 y Fv(+)f(\()p FD(8)p Fm(:)p FD(75)g Ff(\000)g FD(2)p Fm(:)p FD(83)g Ff(\002)h Fn(c)2472 2610 y Fo(G)m(C)2553 2597 y Fv(\))f Ff(\002)g FD(ln)o Fv([)p FD(Na)2858 2563 y Fs(+)2909 2597 y Fv(])722 2796 y FD(Where)22 b Fn(c)1012 2809 y Fo(G)m(C)1120 2796 y FD(is)g(the)e(frequence)e(of)i(GC)h(base)f (pairs)g(in)h(the)f(duple)o(x.)639 2962 y Ff(\017)41 b Fz(owc1904)1137 3144 y(T)10 b(m)19 b Fv(=)f Fz(T)10 b(m)1471 3180 y Fs([)p FD(Na)1585 3145 y Fd(+)1628 3180 y Fs(]=)p Ft(1)j(M)1807 3144 y Fv(+)f(\()p Ff(\000)p FD(3)p Fm(:)p FD(22)g Ff(\002)i Fn(c)2267 3157 y Fo(G)m(C)2362 3144 y Ff(\000)e FD(6)p Fm(:)p FD(39)p Fv(\))g Ff(\002)g FD(ln)l Fv([)p FD(Na)2890 3110 y Fs(+)2942 3144 y Fv(])722 3343 y FD(Where)22 b Fn(c)1012 3356 y Fo(G)m(C)1120 3343 y FD(is)g(the)e(frequence)e(of)i(GC)h(base)f(pairs)g(in)h(the)f(duple)o (x.)639 3509 y Ff(\017)41 b Fz(owc2004)1018 3656 y FD(1)p 981 3694 117 4 v 981 3770 a Fz(T)10 b(m)1126 3713 y Fv(=)1418 3656 y FD(1)p 1219 3694 442 4 v 1219 3770 a Fz(T)g(m)1335 3805 y Fs([)p FD(Na)1449 3770 y Fd(+)1492 3805 y Fs(]=)p Ft(1)j(M)1681 3713 y Fv(+)f(\()p FD(3)p Fm(:)p FD(85)g Ff(\002)i Fn(c)2076 3726 y Fo(G)m(C)2172 3713 y Ff(\000)e FD(6)p Fm(:)p FD(18)p Fv(\))g Ff(\002)2629 3656 y FD(1)p 2525 3694 250 4 v 2525 3770 a(100000)2795 3713 y Ff(\002)g FD(ln)o Fv([)p FD(Na)3056 3678 y Fs(+)3108 3713 y Fv(])722 3968 y FD(Where)22 b Fn(c)1012 3981 y Fo(G)m(C)1120 3968 y FD(is)g(the)e(frequence)e(of)i(GC)h(base)f(pairs)g(in)h(the)f(duple)o (x.)639 4134 y Ff(\017)41 b Fz(owc2104)1137 4316 y(T)10 b(m)19 b Fv(=)f Fz(T)10 b(m)1471 4352 y Fs([)p FD(Na)1585 4317 y Fd(+)1628 4352 y Fs(]=)p Ft(1)j(M)1807 4316 y Fv(+)f(\()p Ff(\000)p FD(4)p Fm(:)p FD(62)g Ff(\002)i Fn(c)2267 4329 y Fo(G)m(C)2362 4316 y Fv(+)e FD(4)p Fm(:)p FD(52)p Fv(\))g Ff(\002)g FD(ln)l Fv([)p FD(Na)2890 4282 y Fs(+)2942 4316 y Fv(])1701 4534 y Ff(\000)p FD(0)p Fm(:)p FD(985)g Ff(\002)g FD(ln)l Fv([\()p FD(Na)2259 4499 y Fs(+)2310 4534 y Fv(\))2342 4499 y Ft(2)2377 4534 y Fv(])722 4683 y FD(Where)22 b Fn(c)1012 4696 y Fo(G)m(C)1120 4683 y FD(is)g(the)e(frequence)e(of)i(GC)h(base)f(pairs)g(in)h(the)f (duple)o(x.)1905 5255 y(58)p eop end %%Page: 59 59 TeXDict begin 59 58 bop 639 523 a Ff(\017)41 b Fz(owc2204)853 696 y FD(1)p 815 733 117 4 v 815 809 a Fz(T)11 b(m)1122 752 y Fv(=)1576 696 y FD(1)p 1376 733 442 4 v 1376 809 a Fz(T)g(m)1493 844 y Fs([)p FD(Na)1607 809 y Fd(+)1650 844 y Fs(]=)p Ft(1)i(M)1947 752 y Fv(+)119 b(\()p FD(4)p Fm(:)p FD(29)f Ff(\002)i Fn(c)2661 765 y Fo(G)m(C)2868 752 y Ff(\000)f FD(3)p Fm(:)p FD(95)p Fv(\))p Ff(\002)919 1114 y FD(1)p 815 1151 250 4 v 815 1227 a(100000)1198 1171 y Ff(\002)k FD(ln)o Fv([)p FD(Na)1570 1136 y Fs(+)1622 1171 y Fv(])g(+)g FD(9)p Fm(:)p FD(40)f Ff(\002)2549 1114 y FD(1)p 2425 1151 291 4 v 2425 1227 a(1000000)2849 1171 y Ff(\002)h FD(ln)o Fv([)p FD(Na)3221 1136 y Fs(+)3273 1171 y Fv(])722 1376 y FD(Where)22 b Fn(c)1012 1389 y Fo(G)m(C)1120 1376 y FD(is)g(the)e(frequence)e(of)i(GC)h(base)f(pairs)g (in)h(the)f(duple)o(x.)639 1542 y Ff(\017)41 b Fz(san96)1822 1642 y FD(12)p Fm(:)p FD(5)9 b(log)n Fv([)p FD(Na)2205 1608 y Fs(+)2256 1642 y Fv(])639 1825 y Ff(\017)41 b Fz(san04)1274 1924 y Fw(D)p Fz(S)18 b Fv(=)g Fw(D)p Fz(S)1561 1960 y Fs([)p FD(Na)1675 1925 y Fd(+)1717 1960 y Fs(]=)p Ft(1)c(M)1897 1924 y Fv(+)e FD(0)p Fm(:)p FD(368)g Ff(\003)g Fv(\()p Fz(N)h Ff(\000)f FD(1)p Fv(\))g Ff(\002)g FD(ln)m Fv([)p FD(Na)2752 1890 y Fs(+)2804 1924 y Fv(])722 2089 y FD(Where)20 b Fz(N)26 b FD(is)c(the)e(length)f(of)h(the)g(duple)o(x.) 639 2255 y Ff(\017)41 b Fz(sc)o(hlif)1409 2355 y(T)11 b(m)18 b Fv(=)g Fz(T)11 b(m)1744 2390 y Fs([)p FD(Na)1858 2355 y Fd(+)1901 2390 y Fs(]=)p Ft(1)i(M)2080 2355 y Fv(+)f FD(16)p Fm(:)p FD(6)g Ff(\002)g FD(log)-5 b Fv([)p FD(Na)2617 2321 y Fs(+)2669 2355 y Fv(])639 2553 y Ff(\017)41 b Fz(tanna06)1371 2653 y Fw(D)p Fz(S)19 b Fv(=)f Fw(D)p Fz(S)1659 2688 y Fs([)p FD(Na)1772 2653 y Fd(+)1815 2688 y Fs(]=)p Ft(1)13 b(M)1994 2653 y Ff(\000)f FD(3)p Fm(:)p FD(22)g Ff(\002)g Fv(\()p Fz(N)h Ff(\000)f FD(1)p Fv(\))g Ff(\002)g Fz(g)p FD(1)722 2818 y(Where)20 b Fz(N)26 b FD(is)c(the)e(length)f(of)h(the)g(duple)o(x.)1822 3040 y Fz(g)p FD(1)d Fv(=)h Fz(a)p FD(1)12 b Fv(+)2187 2984 y Fz(b)p FD(1)p 2187 3021 84 4 v 2198 3097 a Fz(N)1293 3265 y(a)p FD(1)17 b Fv(=)h Ff(\000)p FD(0)p Fm(:)p FD(07)12 b Ff(\002)g FD(ln)m Fv([)p FD(Na)1961 3231 y Fs(+)2013 3265 y Fv(])g(+)g FD(0)p Fm(:)p FD(012)g Ff(\002)g Fv(\()p FD(ln)-5 b Fv([)p FD(Mg)2636 3231 y Ft(2)p Fs(+)2718 3265 y Fv(]\))2773 3231 y Ft(2)1616 3415 y Fz(b)p FD(1)18 b Fv(=)g FD(0)p Fm(:)p FD(013)12 b Ff(\002)g Fv(\()p FD(ln)l Fv([)p FD(Mg)2312 3381 y Ft(2)p Fs(+)2395 3415 y Fv(]\))2450 3381 y Ft(2)722 3564 y FD(item)21 b Fz(tanna07)1371 3664 y Fw(D)p Fz(S)e Fv(=)f Fw(D)p Fz(S)1659 3699 y Fs([)p FD(Na)1772 3664 y Fd(+)1815 3699 y Fs(]=)p Ft(1)13 b(M)1994 3664 y Ff(\000)f FD(3)p Fm(:)p FD(22)g Ff(\002)g Fv(\()p Fz(N)h Ff(\000)f FD(1)p Fv(\))g Ff(\002)g Fz(g)p FD(1)722 3829 y(Where)20 b Fz(N)26 b FD(is)c(the)e(length)f(of)h(the)g(duple)o (x.)1822 4052 y Fz(g)p FD(1)d Fv(=)h Fz(a)p FD(1)12 b Fv(+)2187 3995 y Fz(b)p FD(1)p 2187 4032 V 2198 4109 a Fz(N)1272 4277 y(a)p FD(1)18 b Fv(=)g Ff(\000)p FD(0)p Fm(:)p FD(075)12 b Ff(\002)g FD(ln)-5 b Fv([)p FD(Na)1982 4242 y Fs(+)2034 4277 y Fv(])12 b(+)g FD(0)p Fm(:)p FD(012)g Ff(\002)g Fv(\()p FD(ln)-5 b Fv([)p FD(Mg)2656 4242 y Ft(2)p Fs(+)2739 4277 y Fv(]\))2794 4242 y Ft(2)1616 4426 y Fz(b)p FD(1)18 b Fv(=)g FD(0)p Fm(:)p FD(018)12 b Ff(\002)g Fv(\()p FD(ln)l Fv([)p FD(Mg)2312 4392 y Ft(2)p Fs(+)2395 4426 y Fv(]\))2450 4392 y Ft(2)639 4609 y Ff(\017)41 b Fz(wet91)1199 4740 y(T)10 b(m)19 b Fv(=)f Fz(T)11 b(m)1534 4775 y Fs([)p FD(Na)1647 4741 y Fd(+)1690 4775 y Fs(]=)p Ft(1)i(M)1870 4740 y Fv(+)f FD(16)p Fm(:)p FD(6)d(log)2345 4684 y Fv([)p FD(Na)2465 4654 y Fs(+)2517 4684 y Fv(])p 2228 4721 430 4 v 2228 4797 a FD(1)j Fv(+)g FD(0)p Fm(:)p FD(7)p Fv([)p FD(Na)2583 4767 y Fs(+)2634 4797 y Fv(])2679 4740 y(+)g FD(3)p Fm(:)p FD(85)1905 5255 y(59)p eop end %%Page: 60 60 TeXDict begin 60 59 bop 513 805 4 100 v 565 775 a FB(corr)o(ection)p 975 805 V 271 w(contexts)p 1714 805 V 1191 w(Article)p 3895 805 V 515 809 3383 4 v 513 908 4 100 v 649 878 a FD(ahs01)p 975 908 V 414 w(DN)m(A)p 1714 908 V 1009 w(v)n(on)19 b(Ahsen)h(et)h(al)g(,2001)p 3895 908 V 513 1008 V 975 1008 V 1254 978 a(Na>0)p 1714 1008 V 781 w(Clinical)g(Chemistry)-5 b(,)19 b(47,)g(1956-1961.)p 3895 1008 V 515 1011 3383 4 v 513 1111 4 100 v 633 1081 a(kam71)p 975 1111 V 397 w(DN)m(A)p 1714 1111 V 864 w(Frank-Kamenetskii)f(et)i(al.)26 b(1971)p 3895 1111 V 513 1210 V 975 1210 V 1158 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4438 3383 4 v 513 4538 4 100 v 642 4508 a FB(wet91)p 975 4538 V 300 w FD(RN)m(A,)h(DN)m(A)p 1714 4538 V 1038 w(W)-7 b(etmur)20 b(1991)p 3895 4538 V 513 4638 V 975 4638 V 1090 4608 a(and)f(RN)m(A/DN)m(A)p 1714 4638 V 426 w(Critical)i(re)n(vie)n(ws)e(in)i(biochemistry)d(and)i (molecular)p 3895 4638 V 513 4737 V 975 4737 V 1254 4707 a(Na>0)p 1714 4737 V 1021 w(biology)-5 b(,)18 b(26,)h(227-259)p 3895 4737 V 515 4741 3383 4 v 1905 5255 a(60)p eop end %%Page: 61 61 TeXDict begin 61 60 bop 515 523 a FB(4.4.2)81 b(Magnesium)21 b(corr)o(ections)639 679 y Ff(\017)41 b Fz(owcmg08)880 843 y FD(1)p 732 880 338 4 v 732 956 a Fz(T)11 b(m)849 995 y Fs([)p FD(Mg)981 960 y Fg(2)p Fd(+)1049 995 y Fs(])1094 899 y Fv(=)1382 843 y FD(1)p 1182 880 442 4 v 1182 956 a Fz(T)g(m)1299 991 y Fs([)p FD(Na)1413 956 y Fd(+)1456 991 y Fs(]=)p Ft(1)i(M)1640 899 y Fv(+)7 b Fz(a)g Ff(\000)g Fz(b)p Fv(\()p FD(ln)n Fv([)p FD(Mg)2108 864 y Ft(2)p Fs(+)2191 899 y Fv(]\))g(+)i Fn(c)2373 912 y Fo(G)m(C)2460 899 y Fv(\()p Fz(c)e Fv(+)g Fz(d)14 b FD(ln)n Fv([)p FD(Mg)2865 864 y Ft(2)p Fs(+)2948 899 y Fv(]\))7 b(+)3263 843 y FD(1)p 3091 880 385 4 v 3091 956 a(2)p Fv(\()p Fz(N)e(b)h(p)12 b Ff(\000)g FD(1)p Fv(\))1461 1180 y(\()p Ff(\000)p Fz(e)g Fv(+)24 b Fz(f)c FD(ln)p Fv([)p FD(Mg)1942 1146 y Ft(2)p Fs(+)2025 1180 y Fv(])12 b(+)g Fz(g)p Fv(\()p FD(ln)n Fv([)p FD(Mg)2412 1146 y Ft(2)p Fs(+)2495 1180 y Fv(]\))2550 1146 y Ft(2)2585 1180 y Fv(]\))722 1329 y FD(Where)25 b Fn(c)1015 1342 y Fo(G)m(C)1126 1329 y FD(is)f(the)f(frequence)d(of)j(GC)h(base)f(pairs)g(in)g(the)f(duple)o (x.)32 b Fz(Nbp)23 b FD(is)g(the)g(number)722 1429 y(of)d(base)g(pairs) h(and)e(a,)i(b,)f(c,)g(d,)g(e,)g(f,)h(g)f(\002x)o(ed)f(to)i(:)722 1562 y(a)g(=)f(3.92)g(x)g(10)1160 1532 y Fj(\000)p Ft(5)722 1662 y FD(b)h(=)f(9.11)f(x)h(10)1164 1631 y Fj(\000)p Ft(6)722 1761 y FD(c)h(=)f(6.26)g(x)g(10)1160 1731 y Fj(\000)p Ft(5)722 1861 y FD(d)h(=)f(1.42)f(c)i(10)1160 1831 y Fj(\000)p Ft(5)722 1960 y FD(e)g(=)f(4.82)g(x)g(10)1160 1930 y Fj(\000)p Ft(4)722 2060 y FD(f)h(=)f(5.25)f(x)i(10)1151 2030 y Fj(\000)p Ft(4)722 2160 y FD(g)g(=)f(8.31)f(x)h(10)1164 2129 y Fj(\000)p Ft(5)1246 2160 y FD(.)639 2425 y Ff(\017)41 b Fz(tanmg06)1371 2525 y Fw(D)p Fz(S)19 b Fv(=)f Fw(D)p Fz(S)1659 2560 y Fs([)p FD(Na)1772 2525 y Fd(+)1815 2560 y Fs(]=)p Ft(1)13 b(M)1994 2525 y Ff(\000)f FD(3)p Fm(:)p FD(22)g Ff(\002)g Fv(\()p Fz(N)h Ff(\000)f FD(1)p Fv(\))g Ff(\002)g Fz(g)p FD(2)722 2690 y(Where)20 b Fz(N)26 b FD(is)c(the)e(length)f(of)h(the)g(duple)o(x.)1783 2913 y Fz(g)p FD(2)e Fv(=)g Fz(a)p FD(2)12 b Fv(+)2187 2856 y Fz(b)p FD(2)p 2148 2893 160 4 v 2148 2970 a Fv(\()p Fz(N)5 b Fv(\))2272 2946 y Ft(2)1280 3157 y Fz(a)p FD(2)17 b Fv(=)h FD(0)p Fm(:)p FD(02)12 b Ff(\002)g FD(ln)m Fv([)p FD(Mg)1902 3123 y Ft(2)p Fs(+)1985 3157 y Fv(])g(+)g FD(0)p Fm(:)p FD(0068)g Ff(\002)g Fv(\()p FD(ln)-6 b Fv([)p FD(Mg)2649 3123 y Ft(2)p Fs(+)2731 3157 y Fv(]\))2786 3123 y Ft(2)1301 3306 y Fz(b)p FD(2)17 b Fv(=)h FD(1)p Fm(:)p FD(18)12 b Ff(\002)g FD(ln)m Fv([)p FD(Mg)1923 3272 y Ft(2)p Fs(+)2006 3306 y Fv(])g(+)g FD(0)p Fm(:)p FD(344)g Ff(\002)g Fv(\()p FD(ln)-5 b Fv([)p FD(Mg)2628 3272 y Ft(2)p Fs(+)2711 3306 y Fv(]\))2766 3272 y Ft(2)722 3456 y FD(item)21 b Fz(tanmg07)1371 3555 y Fw(D)p Fz(S)e Fv(=)f Fw(D)p Fz(S)1659 3591 y Fs([)p FD(Na)1772 3556 y Fd(+)1815 3591 y Fs(]=)p Ft(1)13 b(M)1994 3555 y Ff(\000)f FD(3)p Fm(:)p FD(22)g Ff(\002)g Fv(\()p Fz(N)h Ff(\000)f FD(1)p Fv(\))g Ff(\002)g Fz(g)p FD(2)722 3720 y(Where)20 b Fz(N)26 b FD(is)c(the)e(length)f(of)h(the)g(duple)o(x.)1783 3943 y Fz(g)p FD(2)e Fv(=)g Fz(a)p FD(2)12 b Fv(+)2187 3887 y Fz(b)p FD(2)p 2148 3924 V 2148 4000 a Fv(\()p Fz(N)5 b Fv(\))2272 3976 y Ft(2)1120 4225 y Fz(a)p FD(2)18 b Fv(=)1315 4169 y Ff(\000)p FD(0)p Fm(:)p FD(6)p 1315 4206 171 4 v 1370 4282 a Fz(N)1507 4225 y Fv(+)12 b FD(0)p Fm(:)p FD(025)g Ff(\002)g FD(ln)-5 b Fv([)p FD(Mg)2062 4191 y Ft(2)p Fs(+)2145 4225 y Fv(])12 b(+)g FD(0)p Fm(:)p FD(0068)g Ff(\002)g Fv(\()p FD(ln)-6 b Fv([)p FD(Mg)2808 4191 y Ft(2)p Fs(+)2891 4225 y Fv(]\))2946 4191 y Ft(2)1450 4417 y Fz(b)p FD(2)18 b Fv(=)g FD(ln)o Fv([)p FD(Mg)1838 4383 y Ft(2)p Fs(+)1932 4417 y Fv(+)12 b FD(0)p Fm(:)p FD(38)g Ff(\002)g Fv(\()p FD(ln)l Fv([)p FD(Mg)2478 4383 y Ft(2)p Fs(+)2561 4417 y Fv(]\))2616 4383 y Ft(2)1905 5255 y FD(61)p eop end %%Page: 62 62 TeXDict begin 62 61 bop 513 540 4 100 v 565 510 a FB(corr)o(ection)p 975 540 V 216 w(limits)p 1512 540 V 702 w(Article)p 2820 540 V 515 543 2307 4 v 513 643 4 100 v 589 613 a(oxcmg08)p 975 643 V 252 w FD(DN)m(A)p 1512 643 V 481 w(Owczarzy)19 b(et)i(al.,2008)p 2820 643 V 513 742 V 975 742 V 1027 712 a(Mg>=0.0005)p 1512 742 V 206 w(Biochemistry)-5 b(,)18 b(47,)i(5336-5353.)p 2820 742 V 513 842 V 975 842 V 1089 812 a(Mg<=0.6)p 1512 842 V 2820 842 V 515 845 2307 4 v 513 945 4 100 v 601 915 a(tanmg06)p 975 945 V 263 w(DN)m(A)p 1512 945 V 586 w(T)-7 b(an)20 b(et)g(al.)26 b(2006)p 2820 945 V 513 1044 V 975 1044 V 1027 1015 a(Mg>=0.0001)p 1512 1044 V 96 w(Biophysical)19 b(Journal,)g(90,)g(1175-1190.)p 2820 1044 V 513 1144 V 975 1144 V 1120 1114 a(Mg<=1)p 1512 1144 V 2820 1144 V 513 1244 V 975 1244 V 1096 1214 a(oligomer)p 1512 1244 V 2820 1244 V 513 1343 V 975 1343 V 1142 1313 a(length)p 1512 1343 V 2820 1343 V 513 1443 V 975 1443 V 1067 1413 a(superior)g(to)p 1512 1443 V 2820 1443 V 513 1543 V 975 1543 V 1050 1513 a(6)h(base)g(pairs)p 1512 1543 V 2820 1543 V 515 1546 2307 4 v 513 1645 4 100 v 591 1616 a FB(tanmg07)p 975 1645 V 257 w FD(RN)m(A)p 1512 1645 V 591 w(T)-7 b(an)20 b(et)h(al,)f(2007)p 2820 1645 V 513 1745 V 975 1745 V 1089 1715 a(Mg>=0.1)p 1512 1745 V 160 w(Biophysical)f(Journal,)g(92,)g(3615-3632.)p 2820 1745 V 513 1845 V 975 1845 V 1089 1815 a(Mg<=0.3)p 1512 1845 V 2820 1845 V 515 1848 2307 4 v 515 2077 a FB(4.4.3)81 b(Mixed)21 b(Na)f(Mg)g(corr)o(ections)639 2232 y Ff(\017)41 b Fz(owcmix08)880 2354 y FD(1)p 732 2391 338 4 v 732 2468 a Fz(T)11 b(m)849 2507 y Fs([)p FD(Mg)981 2472 y Fg(2)p Fd(+)1049 2507 y Fs(])1094 2411 y Fv(=)1382 2354 y FD(1)p 1182 2391 442 4 v 1182 2468 a Fz(T)g(m)1299 2503 y Fs([)p FD(Na)1413 2468 y Fd(+)1456 2503 y Fs(]=)p Ft(1)i(M)1640 2411 y Fv(+)7 b Fz(a)g Ff(\000)g Fz(b)p Fv(\()p FD(ln)n Fv([)p FD(Mg)2108 2376 y Ft(2)p Fs(+)2191 2411 y Fv(]\))g(+)i Fn(c)2373 2424 y Fo(G)m(C)2460 2411 y Fv(\()p Fz(c)e Fv(+)g Fz(d)14 b FD(ln)n Fv([)p FD(Mg)2865 2376 y Ft(2)p Fs(+)2948 2411 y Fv(]\))7 b(+)3263 2354 y FD(1)p 3091 2391 385 4 v 3091 2468 a(2)p Fv(\()p Fz(N)e(b)h(p)12 b Ff(\000)g FD(1)p Fv(\))1461 2666 y(\()p Ff(\000)p Fz(e)g Fv(+)24 b Fz(f)c FD(ln)p Fv([)p FD(Mg)1942 2632 y Ft(2)p Fs(+)2025 2666 y Fv(])12 b(+)g Fz(g)p Fv(\()p FD(ln)n Fv([)p FD(Mg)2412 2632 y Ft(2)p Fs(+)2495 2666 y Fv(]\))2550 2632 y Ft(2)2585 2666 y Fv(]\))722 2800 y FD(Where)25 b Fn(c)1015 2813 y Fo(G)m(C)1126 2800 y FD(is)f(the)f(frequence)d(of)j(GC)h(base)f(pairs)g(in)g(the)f(duple)o (x.)32 b Fz(Nbp)23 b FD(is)g(the)g(number)722 2900 y(of)d(base)g (pairs.)25 b(b,)20 b(c,)h(e,)f(f)h(are)f(\002x)o(ed)f(as)i(in)f(the)h 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Fv([)p FD(Mon)2235 3313 y Fs(+)2287 3348 y Fv(])12 b(+)g FD(5)p Fm(:)p FD(25)g Ff(\001)g FD(10)2679 3313 y Fj(\000)p Ft(3)2766 3348 y FD(ln)o Fv([)p FD(Mon)3010 3313 y Fs(+)3062 3348 y Fv(])3085 3313 y Ft(3)639 3510 y Ff(\017)41 b Fz(tanmix07)933 3667 y Fw(D)p Fz(S)19 b Fv(=)f Fw(D)p Fz(S)1221 3702 y Fs([)p FD(Na)1334 3667 y Fd(+)1377 3702 y Fs(]=)p Ft(1)13 b(M)1556 3667 y Ff(\000)f FD(3)p Fm(:)p FD(22)g Ff(\002)g Fv(\(\()p Fz(N)i Ff(\000)e FD(1)p Fv(\))g Ff(\002)g Fv(\()p Fz(x)p FD(1)g Ff(\002)g Fz(g)p FD(1)g Fv(+)f Fz(x)p FD(2)g Ff(\002)g Fz(g)p FD(2)o Fv(\))h(+)f Fz(g)o FD(12)o Fv(\)\))722 3839 y FD(Where)20 b Fz(N)26 b FD(is)c(the)e(length)f(of)h(the)g(duple) o(x.)1150 4058 y Fz(g)p FD(12)d Fv(=)h Ff(\000)p FD(0)p Fm(:)p FD(6)12 b Ff(\002)g Fz(x)p FD(1)g Ff(\002)g Fz(x)p FD(2)g Ff(\002)f FD(ln)-6 b Fv([)p FD(Na)2151 4024 y Fs(+)2203 4058 y Fv(])12 b Ff(\002)2323 3996 y FD(ln)p Fv([\()2467 3964 y Ft(1)p 2453 3978 59 4 v 2453 4025 a Fo(x)p Ft(1)2532 3996 y Ff(\000)g FD(1)p Fv(\))g 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Fz(x)p FD(1)1905 5255 y(62)p eop end %%Page: 63 63 TeXDict begin 63 62 bop 513 540 4 100 v 565 510 a FB(corr)o(ection)p 975 540 V 319 w(limits)p 1718 540 V 805 w(Article)p 3026 540 V 515 543 2513 4 v 513 643 4 100 v 578 613 a(oxcmix08)p 975 643 V 343 w FD(DN)m(A)p 1718 643 V 584 w(Owczarzy)19 b(et)i(al.,2008)p 3026 643 V 513 742 V 975 742 V 1130 712 a(Mg>=0.0005)p 1718 742 V 308 w(Biochemistry)-5 b(,)19 b(47,)h(5336-5353.)p 3026 742 V 513 842 V 975 842 V 1192 812 a(Mg<=0.6)p 1718 842 V 3026 842 V 513 941 V 975 941 V 1081 912 a(Na+K+T)m(ris/2>0)p 1718 941 V 3026 941 V 515 945 2513 4 v 513 1044 4 100 v 580 1015 a FB(tanmix07)p 975 1044 V 346 w FD(DN)m(A)p 1718 1044 V 691 w(T)-7 b(an)20 b(et)h(al,)f(2007)p 3026 1044 V 513 1144 V 975 1144 V 1192 1114 a(and)g(RN)m(A)p 1718 1144 V 265 w(Biophysical)f(Journal,)g (92,)g(3615-3632.)p 3026 1144 V 513 1244 V 975 1244 V 1192 1214 a(Mg>=0.1)p 1718 1244 V 3026 1244 V 513 1343 V 975 1343 V 1192 1313 a(Mg<=0.3)p 1718 1343 V 3026 1343 V 513 1443 V 975 1443 V 1027 1413 a(Na+K+T)m(ris/2>=0.1)p 1718 1443 V 3026 1443 V 513 1543 V 975 1543 V 1027 1513 a(Na+K+T)m(ris/2<=0.3)p 1718 1543 V 3026 1543 V 515 1546 2513 4 v 639 1795 a(If)29 b(the)h(user)f(doesn')o(t)f(enter)h(an)o(y)f (ion)h(correction,)h(the)f(algorithm)f(from)g(Owczarzy)g(et)i(al.)515 1895 y(\(2008\))18 b(will)j(be)f(used)g(by)g(def)o(ault)f(:)1400 2077 y Fv([)p FD(Mon)1580 2043 y Fs(+)1632 2077 y Fv(])f(=)g([)p FD(Na)1876 2043 y Fs(+)1928 2077 y Fv(])12 b(+)g([)p FD(k)2103 2043 y Fs(+)2155 2077 y Fv(])g(+)g([)p FD(T)m(ris)2419 2043 y Fs(+)2471 2077 y Fv(])515 2260 y FD(Where)24 b Fv([)p FD(T)m(ris)915 2227 y Fs(+)967 2260 y Fv(])g FD(is)i(equal)d(to) i(half)f(of)g(total)g(tris)h(b)n(uf)n(fer)e(concentration.)35 b(\(in)24 b(the)g(option)f(-t,)j(it)f(is)515 2359 y(the)20 b(T)m(ris)h(b)n(uf)n(fer)d(concentration)g(which)i(is)h(entered\).)639 2542 y Ff(\017)41 b FD(if)21 b Fv([)p FD(Mon)974 2512 y Fs(+)1025 2542 y Fv(])g FD(=)g(0,)f(a)g(def)o(ault)g(sodium)f (correction)g(will)h(be)h(used.)639 2708 y Ff(\017)41 b FD(if)24 b Fv([)p FD(Mg)935 2678 y Ft(2)p Fs(+)1018 2708 y Fv(])1041 2678 y Ft(0)1076 2708 y Fm(:)p FD(5)f(/)h Fv([)p FD(Mon)1391 2678 y Fs(+)1443 2708 y Fv(])f FD(<)h(0.22,)f(a)h (def)o(ault)e(sodium)g(correction)g(is)i(used.)34 b(Mono)o(v)n(alent) 722 2808 y(ion)20 b(in\003uence)f(is)i(dominant,)e(di)n(v)n(alent)g (cations)h(can)g(be)g(disre)o(garded.)639 2974 y Ff(\017)41 b FD(if)22 b Fv([)p FD(Mg)933 2944 y Ft(2)p Fs(+)1016 2974 y Fv(])1039 2944 y Ft(0)1074 2974 y Fm(:)p FD(5)f(/)h Fv([)p FD(Mon)1384 2944 y Fs(+)1436 2974 y Fv(])g FD(>=)f(0.22)f(and)h Fv([)p FD(Mg)2043 2944 y Ft(2)p Fs(+)2126 2974 y Fv(])2149 2944 y Ft(0)2184 2974 y Fm(:)p FD(5)g(/)h Fv([)p FD(Mon)2495 2944 y Fs(+)2547 2974 y Fv(])f FD(<)h(6,)f(a)h(def)o(ault)e(mix)o(ed)g (Na)722 3073 y(Mg)c(correction)f(is)i(used.)23 b(W)-7 b(e)17 b(can)f(ha)n(v)o(e)g(a)g(competiti)n(v)o(e)f(DN)m(A)h(or)g(RN)m (A)h(binding)d(between)722 3173 y(mono)o(v)n(alent)k(and)h(di)n(v)n (alent)g(cations.)639 3339 y Ff(\017)41 b FD(if)26 b Fv([)p FD(Mg)938 3309 y Ft(2)p Fs(+)1020 3339 y Fv(])1043 3309 y Ft(0)1078 3339 y Fm(:)p FD(5)g(/)g Fv([)p FD(Mon)1398 3309 y Fs(+)1450 3339 y Fv(])g FD(>=)g(6,)h(a)f(def)o(ault)f(magnesium) f(correction)g(is)j(used.)41 b(Di)n(v)n(alent)722 3439 y(cation)20 b(in\003uence)f(is)i(dominant,)d(mono)o(v)n(alent)g (cations)i(can)g(be)g(disre)o(garded.)639 3621 y(Moreo)o(v)o(er)m(,)31 b(if)g(the)g(user)g(w)o(ants)g(to)h(use)f(a)g(sodium)f(correction)g(b)n (ut)h(also)g(enters)g(a)g(potas-)515 3721 y(sium,)d(T)m(ris)f(b)n(uf)n (fer)e(and/or)g(a)i(magnesium)e(concentration,)g(a)i(sodium)f(equi)n(v) n(alent)f(concentra-)515 3821 y(tion)18 b(which)g(tak)o(es)g(into)h (account)e(the)h(other)g(ion)g(concentrations)e(is)j(computed)d(before) h(applying)515 3920 y(the)24 b(sodium)f(correction.)35 b(Se)n(v)o(eral)24 b(sodium)f(equi)n(v)n(alence)f(ready)h(to)i(use)f (are)g(proposed)e(by)i(this)515 4020 y(program)18 b(:)639 4186 y Ff(\017)41 b Fz(ahs01)1021 4403 y Fv([)p FD(NaEq)1233 4368 y Fs(+)1285 4403 y Fv(])19 b(=)f([)p FD(Na)1529 4368 y Fs(+)1581 4403 y Fv(])12 b(+)g([)p FD(K)1775 4368 y Fs(+)1827 4403 y Fv(])g(+)1947 4347 y([)p FD(T)m(ris)2101 4314 y Fs(+)2153 4347 y Fv(])p 1947 4384 229 4 v 2041 4460 a FD(2)2198 4403 y Fv(+)g FD(3)p Fm(:)p FD(79)2424 4298 y Fl(q)p 2504 4298 576 4 v 2504 4403 a Fv([)p FD(Mg)2642 4372 y Ft(2)p Fs(+)2725 4403 y Fv(])g Ff(\000)g Fv([)p FD(dNTP)n Fv(])639 4641 y Ff(\017)41 b Fz(mit96)1074 4857 y Fv([)p FD(NaEq)1286 4823 y Fs(+)1338 4857 y Fv(])19 b(=)f([)p FD(Na)1583 4823 y Fs(+)1634 4857 y Fv(])12 b(+)g([)p FD(K)1828 4823 y Fs(+)1880 4857 y Fv(])g(+)2000 4801 y([)p FD(T)m(ris)2154 4769 y Fs(+)2206 4801 y Fv(])p 2000 4838 229 4 v 2094 4914 a FD(2)2251 4857 y Fv(+)g FD(4)2370 4753 y Fl(q)p 2451 4753 576 4 v 2451 4857 a Fv([)p FD(Mg)2589 4827 y Ft(2)p Fs(+)2672 4857 y Fv(])g Ff(\000)g Fv([)p FD(dNTP)n Fv(])1905 5255 y FD(63)p eop end %%Page: 64 64 TeXDict begin 64 63 bop 639 523 a Ff(\017)41 b Fz(pe)n(y00)1042 756 y Fv([)p FD(NaEq)1254 722 y Fs(+)1306 756 y Fv(])18 b(=)g([)p FD(Na)1550 722 y Fs(+)1602 756 y Fv(])12 b(+)g([)p FD(K)1796 722 y Fs(+)1848 756 y Fv(])g(+)1968 700 y([)p FD(T)m(ris)2122 667 y Fs(+)2174 700 y Fv(])p 1968 737 229 4 v 2062 813 a FD(2)2218 756 y Fv(+)g FD(3)p Fm(:)p FD(3)2402 651 y Fl(q)p 2483 651 576 4 v 2483 756 a Fv([)p FD(Mg)2622 725 y Ft(2)p Fs(+)2704 756 y Fv(])g Ff(\000)g Fv([)p FD(dNTP)n Fv(])639 994 y FD(F)o(or)20 b(further)f(information,)e (see)k(the)f(referenced)e(articles)j(:)p 513 1205 4 100 v 565 1175 a FB(corr)o(ection)p 975 1205 V 97 w(limits)p 1273 1205 V 741 w(Article)p 2900 1205 V 515 1208 2387 4 v 513 1308 4 100 v 644 1278 a(ahs01)p 975 1308 V 190 w FD(DN)m(A)p 1273 1308 V 508 w(v)n(on)f(Ahsen)g(et)h(al.)k(2001)p 2900 1308 V 513 1407 V 975 1407 V 1273 1407 V 1503 1378 a(Clinical)c(Chemistry)-5 b(,)19 b(47,)g(1956-1961.)p 2900 1407 V 515 1411 2387 4 v 513 1510 4 100 v 649 1480 a(mit96)p 975 1510 V 194 w(DN)m(A)p 1273 1510 V 491 w(Mitsuhashi.)25 b(et)c(al,)f(1996)p 2900 1510 V 513 1610 V 975 1610 V 1273 1610 V 1558 1580 a(J.)h(Clin.)k(Lab)m(.)g(Anal,)20 b(10,)f(277-284.)p 2900 1610 V 515 1613 2387 4 v 513 1713 4 100 v 645 1683 a(pe)o(y00)p 975 1713 V 189 w(DN)m(A)p 1273 1713 V 664 w(Pe)o(yret,)g(2000)p 2900 1713 V 513 1813 V 975 1813 V 1273 1813 V 1325 1783 a(Ph.D)h(Thesis,)g(Section)g (.5.4.2,)e(128,)h(W)-7 b(ayne)21 b(State)p 2900 1813 V 513 1912 V 975 1912 V 1273 1912 V 1708 1882 a(Uni)n(v)o(ersity)-5 b(,)18 b(Detroit,)i(MI)p 2900 1912 V 515 1916 2387 4 v 515 2241 a Fy(4.5)99 b(Corr)n(ection)26 b(f)n(or)e(the)i (concentration)h(of)e(denaturing)h(agents)517 2396 y FA(M)t(E)t(L)n(T)t(I)t(N)t(G)i FD(is)g(currently)d(accurate)h(when)g (the)h(hybridisation)d(is)j(performed)e(at)i(pH)f(7)14 b Ff(\006)f FD(1,)29 b(b)n(ut)515 2496 y(some)20 b(temperature)e (corrections)h(for)h(the)g(formamide)f(and)g(DMSO)i(concentrations)d(e) o(xists)j(and)515 2596 y(can)e(be)g(applied.)k(Ho)n(we)n(v)o(er)m(,)17 b(these)i(corrections)f(are)h(rough)e(approximations)f(and)j(results)g (accu-)515 2695 y(rac)o(y)g(may)h(be)g(lost.)515 2916 y FB(4.5.1)81 b(DMSO)21 b(corr)o(ections,)d(DMSO)j(in)g(\045)639 3072 y Ff(\017)41 b Fz(ahs01)1384 3172 y(T)10 b(m)19 b Fv(=)f Fz(T)11 b(m)p Fv(\()p Fz(DM)s(S)q(O)18 b Fv(=)g FD(0)p Fv(\))12 b Ff(\000)g FD(0)p Fm(:)p FD(75)g Ff(\002)g Fz(DM)s(S)q(O)639 3354 y Ff(\017)41 b Fz(cul76)1405 3454 y(T)10 b(m)19 b Fv(=)f Fz(T)10 b(m)p Fv(\()p Fz(DM)s(S)q(O)18 b Fv(=)g FD(0)p Fv(\))12 b Ff(\000)g FD(0)p Fm(:)p FD(5)g Ff(\002)g Fz(DM)s(S)q(O)639 3637 y Ff(\017)41 b Fz(esc80)1363 3736 y(T)11 b(m)18 b Fv(=)g Fz(T)11 b(m)p Fv(\()p Fz(DM)s(S)q(O)18 b Fv(=)g FD(0)p Fv(\))12 b Ff(\000)g FD(0)p Fm(:)p FD(675)g Ff(\002)g Fz(DM)s(S)q(O)639 3919 y Ff(\017)41 b Fz(mus81)1405 4018 y(T)10 b(m)19 b Fv(=)f Fz(T)10 b(m)p Fv(\()p Fz(DM)s(S)q(O)18 b Fv(=)g FD(0)p Fv(\))12 b Ff(\000)g FD(0)p Fm(:)p FD(6)g Ff(\002)g Fz(DM)s(S)q(O)639 4201 y FD(F)o(or)20 b(further)f (information,)e(see)k(the)f(referenced)e(articles)j(:)1905 5255 y(64)p eop end %%Page: 65 65 TeXDict begin 65 64 bop 513 540 4 100 v 565 510 a FB(corr)o(ection)p 975 540 V 298 w(limits)p 1676 540 V 780 w(Article)p 2977 540 V 515 543 2464 4 v 513 643 4 100 v 644 613 a(ahs01)p 975 643 V 391 w FD(DN)m(A)p 1676 643 V 547 w(v)n(on)20 b(Ahsen)g(et)g(al.)26 b(2001)p 2977 643 V 513 742 V 975 742 V 1167 712 a(not)20 b(tested)p 1676 742 V 254 w(Clinical)h (Chemistry)-5 b(,)19 b(47,)h(1956-1961.)p 2977 742 V 513 842 V 975 842 V 1027 812 a(with)g(e)o(xperimental)p 1676 842 V 2977 842 V 513 941 V 975 941 V 1222 912 a(v)n(alues)p 1676 941 V 2977 941 V 515 945 2464 4 v 513 1044 4 100 v 654 1015 a(cul76)p 975 1044 V 399 w(DN)m(A)p 1676 1044 V 606 w(Cullen)g(et)h(al.,)f(1976)p 2977 1044 V 513 1144 V 975 1144 V 1167 1114 a(not)g(tested)p 1676 1144 V 691 w(3,)g(49-62.)p 2977 1144 V 513 1244 V 975 1244 V 1027 1214 a(with)g(e)o(xperimental)p 1676 1244 V 2977 1244 V 513 1343 V 975 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Fv(=)f Fz(T)11 b(m)p Fv(\()h Fz(f)g(or)r(mamid)t(e)18 b Fv(=)g FD(0)p Fv(\))12 b(+)g(\()p FD(0)p Fm(:)p FD(453)g Ff(\002)i Fn(c)2328 2751 y Fo(G)m(C)2422 2738 y Ff(\000)e FD(2)p Fm(:)p FD(88)p Fv(\))g Ff(\002)24 b Fz(f)12 b(or)r(mamid)t(e)722 2920 y FD(Where)26 b Fn(c)1016 2933 y Fo(G)m(C)1127 2920 y FD(is)e(the)g(frequence)d(of)i(GC)h(base)g(pairs)f(in)h(the)f (sequence.)34 b(formamide)21 b(is)j(in)722 3020 y(mol/L)639 3186 y Ff(\017)41 b Fz(lincorr)1228 3286 y(T)10 b(m)19 b Fv(=)f Fz(T)11 b(m)p Fv(\()h Fz(f)g(or)r(mamid)t(e)18 b Fv(=)g FD(0)p Fv(\))12 b Ff(\000)g FD(0)p Fm(:)p FD(65)g Ff(\002)24 b Fz(f)12 b(or)r(mamid)t(e)722 3435 y FD(Where)20 b(formamide)e(is)j(in)g(\045.)639 3618 y(F)o(or)f(further)f (information,)e(see)k(the)f(referenced)e(articles)j(:)1905 5255 y(65)p eop end %%Page: 66 66 TeXDict begin 66 65 bop 513 540 4 100 v 565 510 a FB(corr)o(ection)p 975 540 V 334 w(limits)p 1748 540 V 842 w(Article)p 3100 540 V 515 543 2587 4 v 513 643 4 100 v 649 613 a(bla96)p 975 643 V 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(Erica)f(L.)g(W)l(underlich,)e(and)h(Brent)h(M.)695 2415 y(Znosco.)30 b(Thermodynamic)17 b(characterization)i(of)h(RN)m(A)i (duple)o(x)o(es)d(containing)g(naturally)695 2515 y(occuring)f(1x2)h (nucleotide)g(internal)g(loops.)29 b Fz(Bioc)o(hemistry)p FD(,)19 b(46:14715\22614724,)14 b(2007.)556 2677 y([7])41 b(R.)25 b(D.)f(Blak)o(e)h(and)f(S.)h(G.)g(Delcourt.)41 b(Thermal)24 b(stability)g(of)g(DN)m(A.)43 b Fz(Nucleic)25 b(Acids)f(Res)p FD(,)695 2776 y(26:3323\2263332)15 b(and)20 b(corrigendum,)c(1998.)556 2938 y([8])41 b(R.)30 b(D.)h(Blak)o(e)f(and) g(Scott)g(G.)g(Delcourt.)60 b(Thermodynamic)26 b(ef)n(fects)k(of)g (formamide)e(on)695 3038 y(DN)m(A)20 b(stability)-5 b(.)29 b Fz(Nucleic)20 b(Acids)h(Resear)m(c)o(h)p FD(,)e(24,)g (11:2095\2262103,)d(1996.)556 3200 y([9])41 b(RD.)20 b(Blak)o(e.)28 b(Denaturation)17 b(of)i(DN)m(A.)28 b Fz(In:)c(Me)n(yer)o(s)c(RA,)g(ed.)f(Encyclopediaof)d(molecular)695 3300 y(biolo)o(gy)j(and)g(molecular)g(medicine)p FD(,)g(2:1\22619,)g (1996.)515 3462 y([10])40 b(Joshua)26 b(Blose,)j(M.)e(Michelle)g(L.)f (Manni,)i(K)n(elly)f(A.)g(Klapec,)h(Y)-9 b(ukik)o(o)26 b(Stranger)n(-Jones,)695 3561 y(Allison)k(C.)i(Zyra,)g(V)-9 b(asiliy)31 b(Sim,)j(Chad)c(A.)h(Grif)n(\002th,)i(Jason)e(D.)g(Long,)h (and)e(Martin)g(J.)695 3661 y(Serra.)j(Non-nearest-neighbor)16 b(dependence)j(of)i(stability)h(for)f(RN)m(A)h(b)n(ulge)f(loops)g (based)695 3761 y(on)32 b(the)i(complete)e(set)i(of)f(Group)e(I)j (single)f(nucleotide)f(b)n(ulge)g(loops.)70 b Fz(Bioc)o(hemistry)p FD(,)695 3860 y(46:15123\22615135)o(,)15 b(2007.)515 4022 y([11])40 b(S.)32 b(Bommarito,)h(N.)e(Pe)o(yret,)j(and)d(J.)h (SantaLucia.)65 b(Thermodynamic)28 b(parameters)i(for)695 4122 y(DN)m(A)20 b(sequences)g(with)g(dangling)e(ends.)29 b Fz(Nucleic)20 b(Acids)h(Res)p FD(,)f(28:1929\2261934,)15 b(2000.)515 4284 y([12])40 b(K.J.)27 b(Breslauer)m(,)g(R.)h(Frank,)f (H.)g(Bl\366ck)o(er)m(,)h(and)e(Mark)o(y)f(L.A.)50 b(Predicting)26 b(DN)m(A)h(duple)o(x)695 4383 y(stability)20 b(from)f(the)h(base)h (sequence.)27 b Fz(Pr)l(oc)21 b(Natl)g(Acad)e(Sci)h(USA)p FD(,)g(83:3746\2263750,)15 b(1986.)515 4545 y([13])40 b(RJ)22 b(Britten,)e(DE)h(Graham,)f(and)g(BR)i(Neufeld.)30 b(Analysis)21 b(of)g(repeating)e(DN)m(A)i(sequences)695 4645 y(by)e(reassociation.)28 b Fz(Methods)20 b(Enzymol)p FD(,)g(29:363\226418,)c(1974.)515 4807 y([14])40 b(N.)46 b(Case)o(y)-5 b(,)51 b(J.and)45 b(Da)n(vidson.)110 b(Rates)47 b(of)e(formation)f(and)h(thermal)g(stabilities)i(of)695 4907 y(RN)m(A:DN)m(A)26 b(and)e(DN)m(A:DN)m(A)i(duple)o(x)o(es)d(at)j (high)f(concentrations)e(of)h(formamide.)43 b Fz(Nu-)695 5006 y(cleic)20 b(acids)g(r)m(esear)m(c)o(h)p FD(,)g(4:1539\2261532,)15 b(1977.)1905 5255 y(70)p eop end %%Page: 71 71 TeXDict begin 71 70 bop 515 523 a FD([15])40 b(Jonathan)15 b(L.)h(Chen,)g(Abigael)g(L.)g(Dishler)m(,)h(Scott)f(D.)h(K)n(ennedy)-5 b(,)14 b(Ilyas)i(Y)-5 b(ildirim,)17 b(Biao)g(Liu,)695 623 y(Douglas)23 b(H.)h(T)l(urner)m(,)f(and)h(Martin)f(J.)i(Serra.)41 b(T)-6 b(esting)24 b(the)g(nearest)f(neighbor)f(model)h(for)695 722 y(canonical)d(RN)m(A)j(base)f(pairs:)29 b(Re)n(vision)22 b(of)g(GU)g(parameters.)34 b Fz(Bioc)o(hemistry)p FD(,)21 b(51:3508\226)695 822 y(3522,)d(2012.)515 980 y([16])40 b(N)27 b(Chester)f(and)g(DR)h(Marshak.)49 b(dimethyl)24 b(sulfoxide-mediated)f(primer)j(tm)g(reduction)695 1079 y(:)34 b(a)25 b(method)e(for)h(analyzing)f(the)h(role)g(of)g (renaturation)f(temperature)f(in)j(the)f(polymerase)695 1179 y(chain)19 b(reaction.)28 b Fz(Analytical)19 b(Bioc)o(hemistry)p FD(,)h(209:284\226290,)15 b(1993.)515 1337 y([17])40 b(Br)20 b(Cullen)f(and)g(Md)g(Bick.)28 b(Thermal)19 b(denaturation)e (of)i(DN)m(A)h(from)e(bromodeoxyuridine)695 1436 y(substitued)h(cells.) 30 b Fz(Nucleic)20 b(acids)g(r)m(esear)m(c)o(h)p FD(,)g(3:49\22662,)e (1976.)515 1594 y([18])40 b(Amber)15 b(R.)i(Da)n(vis)f(and)g(Brent)g (M.)g(Znosk)o(o.)j(Thermodynamic)13 b(characterization)h(of)i(single) 695 1694 y(mismatches)23 b(found)f(in)h(naturally)g(occurring)e(RN)m (A.)41 b Fz(Bioc)o(hemistry)p FD(,)24 b(46:13425\22613436)o(,)695 1793 y(2007.)515 1951 y([19])40 b(Amber)21 b(R.)i(Da)n(vis)f(and)g (Brent)g(M.)g(Znosk)o(o.)35 b(Thermodynamic)18 b(characterization)i(of) i(nat-)695 2051 y(urally)f(occurring)e(RN)m(A)k(single)f(mismatches)f (with)h(G-U)g(nearest)g(neighbors.)32 b Fz(Bioc)o(hem-)695 2150 y(istry)p FD(,)21 b(47:10178\22610187)o(,)15 b(2008.)515 2308 y([20])40 b(JF)22 b(Escara)g(and)f(Jr)h(Hutton.)33 b(Thermal)20 b(stability)i(and)f(renaturation)e(of)i(DN)m(A)h(in)g (dimethyl)695 2408 y(sulfoxidesolutions:)k(acceleration)21 b(of)h(the)h(renaturation)d(rate.)35 b Fz(Biopolymer)o(s)p FD(,)22 b(19:1315\226)695 2507 y(1327,)c(1980.)515 2665 y([21])40 b(M.)25 b(D.)g(Frank-Kamenetskii.)42 b(Simpli\002cation)24 b(of)h(the)g(empirical)f(relationship)f(between)695 2765 y(melting)18 b(temperature)g(of)h(DN)m(A,)h(its)g(GC)h(content)d(and)h (concentration)e(of)i(sodium)g(ions)g(in)695 2864 y(solution.)28 b Fz(Biopolymer)o(s)p FD(,)19 b(10:2623\2262624,)c(1971.)515 3022 y([22])40 b(S.M.)25 b(Freier)m(,)i(R.)g(Kierzek,)f(J.A.)g(Jae)o (ger)m(,)g(N.)g(Sugimoto,)g(M.H.)g(Caruthers,)g(T)-6 b(.)26 b(Neilson,)695 3122 y(and)19 b(D.H.)h(T)l(urner)-5 b(.)29 b Fz(Bioc)o(hemistry)p FD(,)19 b(83:9373\2269377,)c(1986.)515 3279 y([23])40 b(TJ)24 b(Hall,)i(JW)g(Grula,)e(EH)h(Da)n(vidson,)f(and) g(RJ)i(Britten.)42 b(Ev)n(olution)23 b(of)h(sea)h(urchin)e(non-)695 3379 y(repetiti)n(v)o(e)c(DN)m(A.)29 b Fz(J)21 b(Mol)f(Evol)p FD(,)g(16:95\226110,)d(1980.)515 3537 y([24])40 b(JR)23 b(Hutton.)36 b(Renaturation)21 b(kinetics)h(and)g(thermal)g(stability)h (of)f(DN)m(A)h(in)g(aqueous)e(solu-)695 3636 y(tions)f(of)g(formamide)e (and)h(urea.)29 b Fz(Nucleic)20 b(acids)g(r)m(esear)m(c)o(h)p FD(,)g(4:3537\2263555,)c(1977.)515 3794 y([25])40 b(Junji)28 b(Ka)o(w)o(akami,)h(Hiro)o(yuki)d(Kamiya,)j(K)n(yohk)o(o)d(Y)-8 b(asuda,)29 b(Hiro)o(yoshi)e(Fujiki,)j(Hiroshi)695 3894 y(Kasai,)36 b(and)31 b(Naoki)h(Sugimoto.)68 b(Thermodynamic)28 b(stability)33 b(of)f(base)h(pairs)f(between)695 3993 y(2-hydroxyadenin)o(e)23 b(and)28 b(incoming)e(nucleotides)h(as)i(a)g (determinant)d(of)i(nucleotide)f(in-)695 4093 y(corporation)15 b(speci\002city)i(during)f(replication.)22 b Fz(Nucleic)c(acids)g(r)m (esear)m(c)o(h)p FD(,)g(29:3289\2263296,)695 4193 y(2001.)515 4350 y([26])40 b(Elzbieta)25 b(Kierzek,)g(Da)n(vid)h(H.)f(Mathe)n(ws,)i (Anna)d(Ciesielska,)k(Douglas)d(H.)g(T)l(urner)m(,)g(and)695 4450 y(Ryszard)19 b(Kierzek.)27 b(Nearest)20 b(neighbor)e(parameters)g (for)h(W)-7 b(atson)21 b(Crick)f(complementary)695 4550 y(heteroduple)o(x)o(esformed)10 b(between)16 b(2-O-methyl)d(RN)m(A)18 b(and)d(RN)m(A)j(oligonucleotides.)f Fz(Nu-)695 4649 y(cleic)j(acids)g(r)m(esear)m(c)o(h)p FD(,)g(34:3609\2263614,)15 b(2006.)515 4807 y([27])40 b(Zhi)20 b(John)g(Lu,)h(Douglas)f(H.)h(T)l (urner)m(,)e(and)h(Da)n(vid)h(H.)g(Mathe)n(ws.)30 b(A)21 b(set)h(of)e(nearest)h(neigh-)695 4907 y(bor)27 b(parameters)g(for)g (predicting)f(the)i(enthalp)o(y)f(change)g(of)g(RN)m(A)i(secondary)e (structure)695 5006 y(formation.)g Fz(Nucleic)20 b(Acids)g(Resear)m(c)o (h)p FD(,)f(34:4912\2264924,)d(2006.)1905 5255 y(71)p eop end %%Page: 72 72 TeXDict begin 72 71 bop 515 523 a FD([28])40 b(Broda)46 b(Magdalena,)51 b(Elbieta)c(Kierzek,)52 b(Zo\002a)47 b(Gdaniec,)52 b(T)-7 b(adeusz)47 b(K)o(ulinski,)52 b(and)695 623 y(Ryszard)24 b(Kierzek.)44 b(Thermodynamic)21 b(stability)26 b(of)e(RN)m(A)i(structures)f(formed)e(by)i(CNG)695 722 y(trinucleotide)19 b(repeats.)i(implication)f(for)h(prediction)e(of)i (RN)m(A)i(structure.)31 b Fz(Bioc)o(hemistry)p FD(,)695 822 y(44:10873\22610882)o(,)15 b(2005.)515 980 y([29])40 b(J.)23 b(Marmur)f(and)g(P)-9 b(.)24 b(Doty)-5 b(.)37 b(Determination)22 b(of)g(the)i(base)f(composition)e(of)i(deoxyribonu-) 695 1079 y(cleic)k(acid)f(from)g(its)i(thermal)d(denaturation)g (temperature.)48 b Fz(J)n(.)27 b(Mol.)f(Biol.)p FD(,)i(5:109\226118,) 695 1179 y(1962.)515 1337 y([30])40 b(Da)n(vid)22 b(H.)g(Mathe)n(ws,)h (Jef)n(fre)o(y)e(Sabina,)h(Michael)g(Zuck)o(er)m(,)f(and)h(Douglas)f(H) i(T)l(urner)-5 b(.)35 b(Ex-)695 1436 y(panded)e(sequence)i(dependence)e (of)i(thermodynamic)d(parameters)i(impro)o(v)o(es)g(predic-)695 1536 y(tionof)19 b(RN)m(A)i(secondary)d(structure.)28 b Fz(J)n(.)21 b(Mol.)f(Biol)p FD(,)g(288:911\226940,)15 b(1999.)515 1694 y([31])40 b(B.L.)20 b(McConaughy)-5 b(,)18 b(C.D.)j(Laird,)e(and)h(B.I.)h(McCarthy)-5 b(.)29 b(Nucleic)20 b(acid)h(reassociation)e(in)695 1793 y(formamide.)27 b Fz(Bioc)o(hemistry)p FD(,)19 b(8:3289\2263295,)d(1969.)515 1951 y([32])40 b(P)o(atricia)34 b(M.)h(McT)m(igue,)i(Raymond)c(J.)j (Peterson,)h(and)d(Jason)h(D.)g(Kahn.)75 b(Sequence-)695 2051 y(dependent)28 b(thermodynamic)g(parameters)i(for)g(lock)o(ed)g (nucleic)g(acid)h(\(LN)m(A\)DN)m(A)f(du-)695 2150 y(ple)o(xformation.) 25 b Fz(Bioc)o(hemistry)p FD(,)20 b(43:5388\2265405,)15 b(2004.)515 2308 y([33])40 b(Stac)o(y)22 b(Miller)m(,)h(Laura)f(E.)h (Jones,)g(Karen)f(Gio)o(v)n(annitti,)f(Dan)i(Piper)m(,)f(and)h(Martin)f (J.)h(Serra.)695 2408 y(Thermodynamic)f(analysis)27 b(of)f(5)h(and)f(3) g(single-)g(and)g(3)h(double-nucleotide)22 b(o)o(v)o(erhangs)695 2507 y(neighboring)c(w)o(obble)j(terminal)g(base)h(pairs.)33 b Fz(Nucleic)22 b(Acids)g(r)m(esear)m(c)o(h)p FD(,)g(36:5652\2265659,) 695 2607 y(2008.)515 2765 y([34])40 b(M.)16 b(Mitsuhashi.)22 b(T)-6 b(echnical)16 b(report:)22 b(P)o(art)17 b(1.)f(basic)h (requirements)e(for)h(designing)f(optimal)695 2864 y(oligonucleotide)i (probe)i(sequences.)28 b Fz(J)n(.)20 b(Clin.)h(Lab)m(.)e(Anal)p FD(,)g(10:277\226284,)e(1996.)515 3022 y([35])40 b(H.)18 b(Musielski,)h(W)g(Mann,)e(R)j(Laue,)d(and)h(S)h(Michel.)25 b(In\003uence)16 b(of)i(dimethylsulfoxide)d(on)695 3122 y(transcription)24 b(by)h(bacteriophage)e(T3-induced)g(RN)m(A)k (polymerase.)46 b Fz(Z)26 b(allg)g(Micr)l(obiol)p FD(,)695 3221 y(21:447\226456,)16 b(1981.)515 3379 y([36])40 b(T)-7 b(atsuo)18 b(Ohmichi,)g(Shu-ichi)g(Nakano,)g(Daisuk)o(e)g(Miyoshi,)h (and)f(Naoki)g(Sugimoto.)25 b(Long)695 3479 y(RN)m(A)32 b(danglingend)d(has)k(lar)o(ge)e(ener)o(getic)f(contrib)n(ution)g(to)i (duple)o(x)e(stability)-5 b(.)67 b Fz(J)n(.)32 b(Am.)695 3578 y(Chem.)20 b(Soc.)p FD(,)f(124:10367\22610372)o(,)c(2002.)515 3736 y([37])40 b(Amanda)21 b(S.)i(O')o(toole,)e(Stac)o(y)i(Miller)m(,)f (Nathan)g(Haines,)h(M.)f(Coleen)h(Zink,)f(and)g(Martin)g(J)695 3836 y(Serra.)70 b(Comprehensi)n(v)o(e)30 b(thermodynamic)g(analysis)j (of)g(3')g(double-nucleotide)c(o)o(v)o(er)n(-)695 3935 y(hangs)g(neighboring)f(W)-7 b(atson-Crick)30 b(terminal)g(base)h (pairs.)63 b Fz(Nucleic)30 b(Acids)h(r)m(esear)m(c)o(h)p FD(,)695 4035 y(34:3338\2263344,)15 b(2006.)515 4193 y([38])40 b(Amanda)31 b(S.)h(O')o(toole,)i(Stac)o(y)e(Miller)m(,)j(and) d(Martin)f(J)i(Serra.)68 b(Stability)32 b(of)g(3')g(double)695 4292 y(nucleotide)18 b(o)o(v)o(erhangs)g(that)i(model)f(the)h(3')g (ends)g(of)g(siRN)m(A.)31 b Fz(RN)n(A)p FD(,)20 b(11:512\226516,)c (2005.)515 4450 y([39])40 b(R.)26 b(Owczarzy)-5 b(,)25 b(B.G.)h(Moreira,)f(Y)-11 b(.)26 b(Y)-9 b(ou,)26 b(M.B.)g(Behlk)o(e,)g (and)f(J.A.)h(W)-7 b(alder)i(.)47 b(Predicting)695 4550 y(stability)29 b(of)h(DN)m(A)g(duple)o(x)o(es)e(in)h(solutions)g (containing)f(magnesium)g(and)h(mono)o(v)n(alent)695 4649 y(cations.)f Fz(Bioc)o(hemistry)p FD(,)20 b(47:5336\2265353,)15 b(2008.)515 4807 y([40])40 b(Richard)29 b(Owczarzy)-5 b(,)32 b(Y)-9 b(ong)29 b(Y)-9 b(ou,)32 b(Christopher)d(L.)h(Groth,)i (and)e(Andre)o(y)f(V)-11 b(.)31 b(T)-7 b(atauro)o(v)i(.)695 4907 y(Stability)16 b(and)h(mismatch)f(discrimination)f(of)i(lock)o(ed) f(nucleic)g(acid)h(DN)m(A)g(duple)o(x)o(es.)j Fz(Bio-)695 5006 y(c)o(hemistry)p FD(,)g(50:9352\2269367,)15 b(2011.)1905 5255 y(72)p eop end %%Page: 73 73 TeXDict begin 73 72 bop 515 523 a FD([41])40 b(Richard)15 b(Owczarzy)-5 b(,)15 b(Y)-9 b(ong)15 b(Y)-9 b(ou,)16 b(Bernardo)e(G.)i(Moreira,)g(Jef)n(fre)o(y)f(A.)h(Manthe)o(y)-5 b(,)14 b(Lingyan)695 623 y(Huang,)25 b(Mark)f(A.)i(Behlk)o(e,)g(and)f (Joseph)g(A.)g(W)-7 b(alder)i(.)46 b(Ef)n(fects)25 b(of)g(sodium)f (ions)h(on)g(dna)695 722 y(duple)o(x)c(oligomers:)29 b(Impro)o(v)o(ed)19 b(predictions)i(of)i(melting)f(temperatures.)35 b Fz(Bioc)o(hemistry)p FD(,)695 822 y(43:3537\2263554,)15 b(2004.)515 988 y([42])40 b(RJ)27 b(Owen,)g(LR)f(Hill,)i(and)e(SP)-9 b(.)26 b(Lapage.)47 b(Determination)24 b(of)i(DN)m(A)g(base)g (compositions)695 1088 y(from)19 b(melting)g(pro\002les)h(in)g(dilute)g (b)n(uf)n(fers.)28 b Fz(Biopolymer)o(s)p FD(,)20 b(7:503\226516,)c (1969.)515 1254 y([43])40 b(N.)23 b(Pe)o(yret.)37 b(Prediction)22 b(of)h(nucleic)f(acid)h(hybridization)d(:)31 b(parameters)22 b(and)g(algorithms.)695 1353 y Fz(Ph.D)d(Thesis)i(4.2,)e(128,)h(W)-8 b(ayne)20 b(State)f(Univer)o(sity)-5 b(,)21 b(Detr)l(oit,)g(MI.)p FD(,)f(5,)g(2000.)515 1519 y([44])40 b(N.)28 b(Pe)o(yret,)h(P)-9 b(.A.)27 b(Sene)n(viratne,)h(H.T)-6 b(.)28 b(Alla)o(wi,)i(and)d(J.)h (SantaLucia.)53 b(Nearest)28 b(neighbor)695 1619 y(thermodynamics)20 b(and)j(NMR)h(of)f(DN)m(A)h(sequences)f(with)g(internal)g(A.A,)g(C.C,)h (G.G)g(and)695 1719 y(T)-6 b(.T)17 b(mismatches.)h(dependence)e(and)h (pH)h(ef)n(fects.)25 b Fz(Bioc)o(hemistry)p FD(,)18 b(38:3468\2263477,) 13 b(1999.)515 1885 y([45])40 b(M.T)-6 b(.)18 b(Record,)g(Jr)-5 b(.)26 b(Electrostatic)18 b(ef)n(fects)h(on)f(polynucleotide)e (transitions.)i(I.)g(Beha)n(vior)g(at)695 1984 y(neutral)h(pH.)29 b Fz(Biopolymer)o(s)p FD(,)19 b(5:975\226992,)e(1967.)515 2150 y([46])40 b(J.)25 b(SantaLucia.)43 b(A)26 b(uni\002ed)e(vie)n(w)g (of)h(polymer)m(,)f(dumbbell,)g(and)g(oligonucleotide)e(DN)m(A)695 2250 y(nearest-neighbor)33 b(thermodynamics.)79 b Fz(Pr)l(oc)36 b(Natl)i(Acad)e(Sci)g(USA)p FD(,)h(95:1460\2261465,)695 2350 y(1998.)515 2516 y([47])j(J.)19 b(SantaLucia)f(and)h(Donald)f (Hicks.)27 b(The)18 b(thermodynamics)f(of)h(DN)m(A)i(structural)e (motifs.)695 2615 y Fz(Annu.)g(Re)o(v)-6 b(.)20 b(Biophys.)f(Struct)p FD(,)h(33:415\226440,)c(2004.)515 2781 y([48])40 b(J.)22 b(SantaLucia,)g(Jr)m(,)h(H.T)-6 b(.)22 b(Alla)o(wi,)h(and)e(P)-9 b(.A.)23 b(Sene)n(viratne.)34 b(Impro)o(v)o(ed)19 b(nearest-neighbor) 695 2881 y(parameters)28 b(for)h(predicting)f(DN)m(A)i(duple)o(x)e (stability)-5 b(.)59 b Fz(Bioc)o(hemistry)p FD(,)32 b(35:3555\2263562,) 695 2980 y(1996.)515 3147 y([49])40 b(C.)19 b(Schildkraut)e(and)i(S.)g (Lifson.)26 b(Dependence)16 b(of)j(the)g(melting)f(temperature)f(of)i (DN)m(A)g(on)695 3246 y(salt)i(concentration.)26 b Fz(Biopolymer)o(s)p FD(,)20 b(3:195\226208,)c(1965.)515 3412 y([50])40 b(N.)22 b(Sugimoto,)e(M.)i(Katoh,)g(S.)g(Nakano,)f(T)-6 b(.)22 b(Ohmichi,)f(and)h(M.)g(Sasaki.)35 b(RN)m(A/DN)m(A)23 b(hy-)695 3512 y(brid)h(duple)o(x)o(es)g(with)h(identical)g (nearest-neighbor)d(base-pairs)i(ha)n(v)o(e)h(identical)g(stability)-5 b(.)695 3611 y Fz(FEBS)19 b(Letter)o(s)p FD(,)i(354:74\22678,)c(1994.) 515 3778 y([51])40 b(N.)26 b(Sugimoto,)f(S.)h(Nakano,)g(M.)g(Katoh,)g (A.)g(Matsumura,)g(H.)g(Nakamuta,)g(T)-6 b(.)26 b(Ohmichi,)695 3877 y(M.)20 b(Y)-9 b(one)o(yama,)19 b(and)h(M.)h(Sasaki.)31 b(Thermodynamic)17 b(parameters)i(to)i(predict)f(stability)h(of)695 3977 y(RN)m(A/DN)m(A)g(hybrid)d(duple)o(x)o(es.)27 b Fz(Bioc)o(hemistry)p FD(,)19 b(34:11211\22611216,)c(1995.)515 4143 y([52])40 b(N.)15 b(Sugimoto,)g(S.)h(Nakano,)e(M.)i(Y)-9 b(one)o(yama,)14 b(and)h(K.)g(Honda.)j(Impro)o(v)o(ed)12 b(thermodynamic)695 4242 y(parameters)22 b(and)h(helix)h(initiation)f (f)o(actor)g(to)h(predict)f(stability)h(of)g(DN)m(A)g(duple)o(x)o(es.) 39 b Fz(Nuc)695 4342 y(Acids)20 b(Res)p FD(,)g(24:4501\2264505,)15 b(1996.)515 4508 y([53])40 b(Zhi-Jie)19 b(T)-7 b(an)20 b(and)g(Shi-Jie)g(Chen.)28 b(Nucleic)20 b(acid)g(helix)g(stability:)25 b(ef)n(fects)20 b(of)f(salt)i(concen-)695 4608 y(tration,)d(cation)i(v) n(alence)f(and)g(size,)h(and)f(chain)g(length.)28 b Fz(Biophysical)18 b(J)n(ournal)p FD(,)g(90:1175\226)695 4707 y(1190,)g(2006.)515 4873 y([54])40 b(Zhi-Jie)21 b(T)-7 b(an)21 b(and)f(Shi-Jie)i(Chen.)32 b(Rna)22 b(helix)e(stability)i(in)f(mix)o(ed)f(Na+/Mg2+)g(solutions.) 695 4973 y Fz(Biophysical)e(J)n(ournal)p FD(,)h(92:3615\2263632,)c (2007.)1905 5255 y(73)p eop end %%Page: 74 74 TeXDict begin 74 73 bop 515 523 a FD([55])40 b(Fumiaki)32 b(T)-7 b(anaka,)36 b(Atsushi)e(Kameda,)i(Masahito)d(Y)-8 b(amamoto,)35 b(and)e(Azuma)g(Ohuchi.)695 623 y(Thermodynamic)e (parameters)i(based)i(on)f(a)i(nearest)e(neighbor)f(model)h(for)g(DN)m (A)h(se-)695 722 y(quences)19 b(with)h(a)h(single)f(b)n(ulge)f(loop.)29 b Fz(Bioc)o(hemistry)p FD(,)19 b(43:7143\2267150,)c(2004.)515 888 y([56])40 b(Nicolas)35 b(v)n(on)g(Ahsen,)k(Carl)d(T)g(W)m(ittwer)m (,)k(and)35 b(Ekk)o(ehard)e(Schutz.)78 b(Oligonucleotide)695 988 y(melting)23 b(temperatures)g(under)g(PCR)i(conditions)e(:)34 b(deoxynucleotide)21 b(triphosphate)h(and)695 1088 y(dimethyl)i (sulfoxide)h(concentrations)f(with)i(comparison)e(to)i(alternati)n(v)o (e)f(empirical)g(for)n(-)695 1187 y(mulas.)k Fz(Clinical)20 b(Chemistry)p FD(,)h(47:1956\2261961,)15 b(2001.)515 1353 y([57])40 b(GM)29 b(W)-7 b(ahl,)32 b(SL)e(Ber)o(ger)m(,)f(and)g (AR.)h(Kimmel.)57 b(Molecular)28 b(hybridization)e(of)j(immobi-)695 1453 y(lized)e(nucleic)f(acids:)39 b(theoretical)26 b(concepts)g(and)h (practical)f(considerations.)49 b Fz(Methods)695 1553 y(Enzymol)p FD(,)19 b(152:399\226407,)d(1987.)515 1719 y([58])40 b(N.E.)19 b(W)-7 b(atkins)21 b(and)e(J.)i(Santalucia,)e(Jr)-5 b(.)30 b(Nearest-neighbor)17 b(thermodynamics)g(of)i(deoxyi-)695 1818 y(nosine)g(pairs)h(in)h(DN)m(A)f(duple)o(x)o(es.)28 b Fz(Nuc)20 b(Acids)g(Res)p FD(,)h(33:6258\2266267,)15 b(2005.)515 1984 y([59])40 b(Norman)31 b(E.)i(W)-7 b(atkins,)37 b(Jr)m(,)f(W)m(illiam)d(J.)h(K)n(ennely)-5 b(,)34 b(Mik)o(e)f(J.)h (Tsay)-5 b(,)35 b(Astrid)e(T)l(uin,)j(Lara)695 2084 y(Swenson,)42 b(Hyung-Ran)36 b(Lee,)42 b(Sv)o(etlana)c(Morosyuk,)j(Donald)c(A.)h (Hicks,)43 b(and)38 b(John)695 2183 y(Santalucia,)32 b(Jr)-5 b(.)63 b(Thermodynamic)27 b(contrib)n(utions)h(of)j(single)f (internal)g(rA.dA,)g(rC.dC,)695 2283 y(rG.dG)24 b(and)g(rU.dT)g (mismatches)h(in)g(RN)m(A/DN)m(A)g(duple)o(x)o(es.)43 b Fz(Nucleic)25 b(Acids)g(Resear)m(c)o(h)p FD(,)695 2383 y(39:1894\2261902,)15 b(2011.)515 2549 y([60])40 b(J.G.)31 b(W)-7 b(etmur)i(.)63 b(DN)m(A)31 b(probes:)45 b(applications)29 b(of)i(the)f(principles)g(of)g(nucleic)g(acid)h(hy-)695 2648 y(bridization.)c Fz(Crit)22 b(Re)o(v)d(Bioc)o(hem)g(Mol)i(Biol)p FD(,)f(26:227\226259,)c(1991.)515 2814 y([61])40 b(D.J.)19 b(Wright,)g(J.L.)g(Rice,)h(D.M.)f(Y)-8 b(ank)o(er)m(,)18 b(and)g(B.M.)i(Znosk)o(o.)26 b(Nearest)19 b(neighbor)e(param-)695 2914 y(eters)28 b(for)g(inosine-uridine)d(pairs)j(in)g(RN)m(A)h(duple)o (x)o(es.)53 b Fz(Bioc)o(hemistry)p FD(,)30 b(46:4625\2264634,)695 3014 y(2007.)515 3180 y([62])40 b(T)-6 b(.)20 b(Xia,)g(J.)g (SantaLucia,)f(M.E.)h(Burkard,)e(R.)j(Kierzek,)e(S.J.)i(Schroeder)m(,)d (X.)i(Jiao,)g(C.)h(Cox,)695 3279 y(and)e(D.H.)g(T)l(urner)-5 b(.)27 b(Thermodynamics)16 b(parameters)j(for)g(an)g(e)o(xpanded)e (nearest-neighbor)695 3379 y(model)23 b(for)g(formation)g(of)g(RN)m(A)j (duple)o(x)o(es)c(with)i(W)-7 b(atson-Crick)24 b(base)g(pairs.)42 b Fz(Bioc)o(hem-)695 3479 y(istry)p FD(,)21 b(37:14719\22614735)o(,)15 b(1998.)515 3759 y FC(5)119 b(See)31 b(Also)515 3944 y FD(Ne)n(w)20 b(v)o(ersions)f(and)h(related)g(material)f(can)h(be)h (found)d(at)639 4044 y Fr(http://www.paste)o(ur.)o(fr)o(/re)o(ch)o(er)o (che)o(/u)o(ni)o(tes)o(/n)o(eu)o(bio)o(mo)o(l/)o(mel)o(ti)o(ngh)o(om)o (e.)o(htm)o(l)639 4144 y(https://sourcefo)o(rge)o(.n)o(et/)o(pr)o(oj)o (ect)o(s/)o(me)o(lti)o(ng)o(/)639 4243 y(http://www.ebi.a)o(c.u)o(k/)o (com)o(pn)o(eu)o(r-)t(s)o(rv)o(/me)o(lt)o(in)o(g/)639 4343 y FD(Y)-9 b(ou)30 b(can)f(use)j FA(M)t(E)t(L)n(T)t(I)t(N)t(G)g FD(through)c(a)i(web)g(serv)o(er)f(at)i Fr(http://bioweb.p)o(as)o(teu)o (r.)o(fr)o(/)515 4443 y(seqanal/interfa)o(ces)o(/m)o(el)o(tin)o(g.)o (ht)o(ml)21 b(http://www.ebi.a)o(c.u)o(k/)o(com)o(pn)o(eu)o(r-)t(s)o (rv)o(/)515 4542 y(melting/melt.ph)o(p)1905 5255 y FD(74)p eop end %%Page: 75 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b(Ja)n(v)n(a)i(v)o(ersion)d(has)i(been)g (re)n(writen)f(from)g(the)h(be)o(ginning.)i(See)f(the)f(\002le)g (ChangeLog)e(for)i(the)515 4298 y(changes)g(of)h(the)g(v)o(ersions)f(4) i(and)e(more)h(recent.)1905 5255 y(75)p eop end %%Trailer userdict /end-hook known{end-hook}if %%EOF MELTING5.2.0/doc/melting.dvi0000644000175000017500000052712012371207646014777 0ustar marinemarine; TeX output 2014.08.08:1821y?QG ptmrc8tmeltingQ?|G ptmr8t-nearest-neighborcomputationof nucleicQacidhybridationg?| ptmr8tMarineDumousseau,W&illiamJohnGo3wersENicolasLeNovre%D7` ectt1200n.lenovere@gmail.com%UWFebruary2014?| ptmr8t1*y?>',ff ptmb8tContentsY>(, ptmb8t1MSynopsis±4>2MDescription4>3MUsage+s@4 M3.1dInformationaboutMELTINGp3......................P5M3.2dMandatoryoptions+1...........................P5M3.3dGeneraloptionsf!.............................P6M3.4dSetofthermodynamicparametersandmethods(models)^9.......P8>4MAlgorithmz18M4.1dThermodynamicsofhelix-coiltransitionofnucleicacid2č........P18d4.1.1Perfectlymatchingsequences#e.................P19d4.1.2SequencescomposedofCNGrepeatszJ.............P22d4.1.3Singlemismatcheect 獍.....................P23d4.1.4T37andemmismatcheseectLg...................P28d4.1.5Internalloopeectč.......................P31d4.1.6GUwgobblebasepairseect..................P33d4.1.7Singledanglingendeect...................P34d4.1.8Doubledanglingendeect...................P37d4.1.9Longdanglingendeect(polyA) ...............P38d4.1.10Singlebulgeloopeect ͍....................P42d4.1.11longbulgeloopeectht.....................P45d4.1.12Inosinebaseseectcz.......................P46d4.1.13Azobenzeneseect.......................P49d4.1.142-Hydroxyadeninebaseseect.................P50d4.1.15SingleLockgednucleicacideect...............P52d4.1.16Consecutiv٠eLockgednucleicacidseect............P53d4.1.17Consecutiv٠eLockgednucleicacidswithasinglemismatcheect "54M4.2dThemeltingtemperature........................P55M4.3dCorrectionfortheconcentrationofnucleicacidW............P55M4.4dCorrectionfortheconcentrationofcations&...............P58d4.4.1Sodiumcorrections̍.......................P58d4.4.2Magnesiumcorrections4.....................P61d4.4.3Mix٠edNaMgcorrectionsۍ...................P62M4.5dCorrectionfortheconcentrationofdenaturingagentsD.........P64d4.5.1DMSOcorrections,DMSOin%................P64d4.5.2formamidecorrections0=.....................P65M4.6dLongsequencesF.............................P66>5MSeeAlso+74>6MCopyrightA75>7MAcknogwledgementsT752y?>8MAuthors75>9MHistory753"-y?>1SSynopsisY>Thenearest-neighborapproachisbasedonthefgactthatthehelix-coiltransitionwgorks >as9a8zippers8.BAfteraninitialattachment,theh7ybridisationpropagates9laterallyY.BThe>h7ybridizationprocessdependsontheadjacentnucleotidesoneachstrand(theCrick's8s>pairs).FT37wgorduple٠xesqwiththesamebasepairscouldhav٠edierentstabilities,andon>thePcontraryY,$%twgoduple٠xesQwithPdierentsequencesbutidenticalsetsofCrick's8spairs>will"hav٠e"thesamethermodynamicsproperties(seeSugimotoetal.1994).SeeW37etmur>J.G!(1991)EandSantalucia(1998)fordeepreviewsEonthenucleicacidh7ybridizationand>onthedierentsetofnearest-neighborparameters.!>2SDescription>; ptmrc8tmelE tingJcomputes,\forKanucleicacidduple٠x,]theenthalpgyandtheentropgyofthe>helix-coil3transition,Tandthenitsmeltingtemperature.1F٠ourtypesofh7ybridisation>arepossible:DNgA/DNA,DNA/RNA,RNA/RNAMand2-O-Meth7ylRNA/RNA.The>program uses themethodofnearest-neighbors.Thesetofthermodynamicparameters>can&be'easelychanged,forinstancefollowingane٠xperimentalbreakthrough. Melting>isOaOfreeprograminbothsenseoftheterm. DItcomeswithnocostanditisopen-source.>InadditionitiscodedinJava(1.5)andcanbecompiledonan٠yoperatingsystem.MIfyouusemelE ting,pleasequoteWLeNo٠vre.HmelE ting,"^afreetooltocomputethemeltingtemperatureofWnucleicacidduple٠x.<ϯ8 ptmri8tBioinformatics,17:1226-1227.WDumousseau_M,^RodriguezN,JutyN,LeNo٠vreN.MELTING,ae٠x-Wible7platform7topredictthemeltingtemperaturesofnucleicacids.@BMCWBioinformatics,16;13:101,PMID:22591039.!>3SUsageY>TheoptionsaretreatedsequentiallyY.C Ifthereisaconictbetweenthevalueoftwgo>options,thelatternormallyerasestheformers8.MBE`A7WARE_:TheoptionsyntaxofMELTING_5isdierentfromtheoneofMELT->INGH4.Thereoisaspacebetweentheoptionnameandthenoptionvalue.Newooption>namesareavailableinMELTING5tochangethedefgaultthermodynamicmodelsand>defgaultcorrections.>Thereisnointeractiv٠emodeinMELTING5thereforetheoption'-q'doesn'te٠xist>an٠ymore.>YgouqcanqusetheMELTINGp4optionsyntax,fbutitdoesn'tallowtheusertochange>someofthethermodynamicmodelsandcorrections. Inadditiontothat,theusercan't>enteraformamideorDMSOSeetheREADMEletochoosetheadaptede٠xecutable.>TheMELTINGx4optionname'-x'isequivalenttotheMELTINGw5optionname'-am'.>ThereisnoinputleoptioninMELTING5(option'-I')butyoucanusethisoption4"ày?>forthecompatiblee٠xecutableofMELTING5. >The3MELTING3r43optionnames'-N','-t',`'-k',`'G'3rarereplacedbythesingleoption>'-E'inMELTING5.>The`MELTING`L4optionnames`'-A','-D','-M'arerespectiv٠elyequivalent`to'-nn',>'-sinDE','-sinMM'inMELTING5.>The Ile Hnamestowritewiththeprecedentoptionarereplacedbythermodynamic>modelnames(seebelow).>TheMELTING4optionname'-K'isreplacedby'-ion'inMELTING5.>=, ptmb8t3.1YInf3ormationaboutMELfTING>-hWDisplaysashorthelpandquit.>-LWPrintsthele٠g7alinformationsandquit.>-VWDisplaysthev٠ersionnumberandquit.>-pWReturnthedirectorysupposedtocontainthesetsofcalorimetricparametersandWquit.zIfStheTenvironmentvariableNN_PATHKisset,hitisreturned.zOtherwise,htheWvaluedenedbydefgaultduringthecompilationisreturned.>3.2YMandatoryoptions>-S>+Vz ptmbi8tsequenceWSequencefofonegstrandofthenucleicacidduple٠x,entered5'to3'.hImportant:WUridinelandkth7ymidinearenotconsideredasidentical.ThebasescanbeupperWorlowercase.>-Ccomplementary_sequenceWEntersthecomplementarysequence,Zfrom3'to5'.'-Eion1_name=x.xxge-xx:ion2_name=x.xxe-xx:agent1_name=x.xxe-xx...WEntersthedierention(Na,Mg,Tgris,K)oragent(dNTP,DMSO,formamide)Wconcentrations.nucleicacidduple٠xesis?complex,Nandthe?correctingfunctionsareat50By?Wbest\*roughapproximations. Allthe\+concentrationsmustbepositiv٠enumericval- WuesandinM.Therearesomee٠xceptionsfortheDMSOnconcentrations(in%)Wandtheformamideconcentrations(in%orMdependingontheusedcorrectionWmethod).BeMa٠wgare,Wthe)޾V zptmcm7t[Tgris~*޾Vff zptmcm7t+k]isMabouthalfofthetotaltrisbuerconcentration.WAt)*least))onecationconcentrationismandatoryY,:theotheragentsareoptional.SeeWthe/Tdocumentation/Sfortheconcentrationlimits.'Itdependsontheusedcorrec-Wtion.>-Px.xxge-xxWConcentrationZofthenucleicacidstrandine٠xcess.ItmustbeastrictpositiveWnumericvalueanditismandatoryY.Theoligomerconcentrationisinmol/L.>-Hhybridisation_typeWSpeciesKtheh7ybridisationJtype.yMoreo٠verKthisparameterdeterminesthenatureWofthesequencesenteredbytheusers8.Possiblevaluesare:Jdnadnam:DNgAt^sequencet(optiont-S)andDNgAcomplementarysequencet(optionm-C)L8brnarnam:;*RNgAsequence(option-S)andRNgAcomplementarysequence(optionm-C)K2dnarnam:DNgApsequence(option-S)andRNgAcomplementarysequence(optionm-C)K2rnadnam:RNgApsequence(option-S)andDNgAcomplementarysequence(optionm-C)Emrnarnam:Р2-o-meth7ylRNgAsequence(option-S)andRNgAcomplementarysequencem(option-C)Emrnarnam:РRNgAsequence(option-S)and2-o-meth7ylRNgAcomplementarysequencem(option-C)WThisoptionismandatorytoselectthedefgaultequationsandmethodstouse.>3.3YGeneraloptions>-TxxxWSize thresholdbeforeapproximativ٠ecomputation.Thenearest-neighbourap-Wproach}will}beusedbydefgaultifthelengthofthesequenceisinferiortothisWthreshold,otherwiseitistheapproximativ٠eapproachwhichwillbeusedbyde-Wfgault.>-vWActivatesLthev٠erbosemode,WissuingalotmoreLinformationaboutthecurrentrunW(tryitoncetoseeifyoucangetsomethinginteresting).>-nnpathfgolder_pathwayWChangethedefgaultpathway(Data)wheretondthedefaultcalorimetrictablesW(thermodynamic$parameters).Theprogramwill$~lookfortheleinadirectory6:y?Wspeciedduringthe installation.Howev٠er,/>ifanenvironmentvariableNN_PATH Wisdened,meltingwillsearchinthisonerst.6>-Ooutput_leWTheboutputisdirectedb tothisleinsteadofthestandardoutput.ThenameoftheWlemustbespecied.>-selfWT37o4Zprecise4[thatthesequenceenteredwiththeoption-S4,isselfcomplementaryY.WNoecomplementarydsequenceismandatoryY.1Theprogramautomaticallycande-Wtect-ga-hselfcomplementarysequenceforperfectmatchingsequencesorsequencesWwithdanglingends.0!Inthesecases,theoption-selfisnotnecessaryY.0!OtherwiseWwe needto precisethatthesequencesareselfcomplementarywiththisoption.We٠xamples:aZ?qL ectt1000Situation?1:ThesequenceATCGCGATisselfcomplementary.WTheoption-selfisnotnecessarybecausetheprogramcanautomaticallydetectWit.aZSituation?2:Thesequence-TCGCGATisselfcomplementary?withasingleWdangling?end.WTheoption-selfisnotnecessarybecausetheprogramcanautomaticallydetectWit.aZSituation?3: XIfthesequenceATCCCGATisself:ncomplementary?withasinglemismatchW(C/C)WThevoptionu-selfisnecessarytoprecisetheselfcomplementaritybecausetheWprogramcan'tdetectit.6>-FfactorWThisisthecorrectionfgactorusedtomodulatetheeectofthenucleicacidcon-WcentrationCinCthecomputationofthemeltingtemperature.dSeesectionALGO-WRITHMfor0details.+Ifthe1sequencesareautomaticallyrecognized0asselfcom-Wplementarysequencesoriftheoption-selfisused,thefgactorcorrectionisauto-WmaticallyD,1.OtherwiseD-FDis4ifthebothstrandsarepresentinequivalentD,amountWand1ifonestrandisine٠xcess.Thedefgaultfactorvalueis4.7F)y?>3.4YSetofthermodynamicparametersandmethods(models)>Bydefgault,~theapproximativ٠emodeisusedforoligonucleotideslongerthan60bases >(thedefgaultthresholdvalue),otherwisethenearestneighbormodelisused.I>-ammethod_nameWF٠orces`toauseaspecicapproximativ٠eformula,basedonG+C[content.PYgoucanWuseoneofthefollowing:WDNgAduplexesy$P2ahs01m(fromvonAhsenetal.2001)y%PE"c٠he93m(fromMarmur1962Chesterandal.1993)>c٠he93corrm(fromvonAhsenetal.2001,Marmur1962,Chesterandal.1993)y$M-nnmethod_nameWF٠orces}tousea|specicnearestneighbormodel.YgoucanuseoneofthefollowingW:WDNgAduplexes8 Ny?Sall97m(fromAlla٠wiandSantalucia1997)(bydefgault)PԋbrGe86m(fromBreslaueretal.1986)P2san04m(fromHicksandSantalucia2004)Orsan96m(fromSantaluciaetal.1996)Orsug96m(fromSugimotoetal1996)Q8[tan04m(fromT37anakaetal.2004)WRNgAduplexesS frGe86m(fromFreieral.1986)Qǻxia98m(fromXiaetal.1998)(bydefgault)WDNgA/RNAduplexesP2sug95m(fromSugimotoetal.1995)(bydefgault)WmRNgA/RNAduplexesRtur06m(fromKierzeketal.2006)(bydefgault)WIfCWthereisnoformulaCXnameaftertheoption-nn,t-wewillcomputethemelting Wtemperaturewiththedefgaultnearestneighbormodel.EachnearestneighborWmodelOIusesaspecicxmllecontainingtheOJthermodynamicvalues. [IfyouwgantWto useanother le,1|writethelenameorthelepathwgayprecededby':'5(-nnW[optionalname:optionalle]).e٠xamples:aZCommand?line1:"-nn"Wifyouwganttoforcethenearestneighborcomputationwiththedefaultmodel.aZCommand?line2:"-nntan04"WifyouwganttousethenearestneighbormodelfromT37anakaetal.E2004withtheWthermodynamicparametersinthedefgaultxmlle.aZCommand?line3:"-nntan04:fileName"WifyouwganttousethenearestneighbormodelfromT37anakaetal.E2004withtheWthermodynamicparametersintheleleName.9 Wy?aZCommand?line4:"-nn:fileName" Wif{youwgantztousethedefaultznearestneighbormodelwiththethermodynamicWparametersintheleleName.>-sinMMmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWsingle^mismatchto]thethermodynamicofhelix-coiltransition.zYgoucanuseoneWofthefollowing:WDNgAduplexesAmallsanpe7ym(fromAlla٠wi,SantaluciaandPeyret1997,1998and1999)(bydefgault)WDNgA/RNAduplexesOwat10m(fromW37atkinsetal.2011)(bydefgault)WRNgAduplexesRtur06m(fromLuetal.2006)Ozzno07m(fromDavisetal.2007)(bydefgault)P2zno08m(fromDavisetal.2008)WT37ochangethelecontainingthethermodynamicparametersforsinglemismatch Wcomputation, the samesyntax astheoneforthe-nnoptionisused.Singlemis-Wmatchesarenottakgenintoaccountbytheapproximativ٠emode.>-GUmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWGUtobasetqpairstrtothethermodynamicofhelix-coiltransition.YgoucanuseoneofWthefollowing:WRNgAduplexesRTtur99m(fromMathewsetal.1999)Qser12m(fromSerraetal.2012)(bydefgault)WT37oBchangeBthelecontainingthethermodynamicparametersforGUBbasepair Wcomputation,-tanMMmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWtandemXmismatchesYtothethermodynamicofhelix-coiltransition.FYgoucanuseWoneofthefollowing:WDNgAduplexes10 ^y?Amallsanpe7ym(fromAlla٠wi,SantaluciaandPeyret1997,1998and1999)(bydefgault)WRNgAduplexesRTtur99m(fromMathewsetal.1999)(bydefgault)WT37o.change-thelecontainingthethermodynamicparametersfortandemmis- Wmatchcomputation,1thesamesyntaxastheoneforthe-nnoptionisused.vT37an-WdemNmismatchesNarenottakgenintoaccountbytheapproximativ٠emode.NoteWthatnotallthemismatchedCrick's8spairshav٠ebeeninvestig7ated.>-intLPmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWinternal>loopto=thethermodynamicofhelix-coiltransition.:QYgoucanuseoneofWthefollowing:WDNgAduplexesP2san04m(fromHicksandSantalucia2004)(bydefgault)WRNgAduplexesRtur06m(fromLuetal.2006)(bydefgault)Ozzno07m(fromBadhwgaretal.2007,onlyfor1x2loop)WT37ochangethelecontainingthethermodynamicparametersforinternalloop Wcomputation,thesamesyntaxastheoneforthe-nnoptionisused.BInternalWloopsarenottakgenintoaccountbytheapproximativ٠emode.>-sinDEmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWsingledanglingendtothethermodynamicofhelix-coiltransition.`{YgoucanuseWoneofthefollowing:WDNgAduplexesLDzbom00m(fromBommaritoetal.2000)(bydefgault)A2sugdna02m(fromOhmichietal.2002,onlyforpolyAdanglingends)WRNgAduplexesB8bsugrna02m(fromOhmichietal.2002,onlyforpolyAdanglingends)Qser08m(fromMilleretal.2008)(bydefgault)WT37oymchangeylthelecontainingthethermodynamicparametersforsingledangling Wendcomputation,thesamesyntaxastheoneforthe-nnoptionisused.SSingleWdanglingendsarenottakgenintoaccountbytheapproximativ٠emode.11 gUy?>-secDEmethod_name WF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWdoublebdanglingendtoathethermodynamicofhelix-coiltransition.YgoucanuseWoneofthefollowing:WDNgAduplexesA2sugdna02m(fromOhmichietal.2002,onlyforpolyAdanglingends)(bydefgault)WRNgAduplexesB8bsugrna02m(fromOhmichietal.2002,onlyforpolyAdanglingends)Qser05m(fromO'tooleetal.2005)Qser06m(fromO'tooleetal.2006)(bydefgault)WT37o$,changethe$+lecontainingthethermodynamicparametersfordoubledangling Wendcomputation,ithesamesyntaxastheoneforthe-nnoptionisused.-DoubleWdanglingendsarenottakgenintoaccountbytheapproximativ٠emode.>-longDEmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWlongeGdanglingendeFtothethermodynamicofhelix-coiltransition.lYgoucanuseWoneofthefollowing:WDNgAduplexesA2sugdna02m(fromOhmichietal.2002,onlyforpolyAdanglingends)(bydefgault)WRNgAduplexesB8bsugrna02m(fromOhmichietal.2002,onlyforpolyAdanglingends)WT37ochangethelecontainingthethermodynamicparametersforlongdangling Wend.computation,Zqthesamesyntax.astheoneforthe-nnoptionisused.%LongWdanglingendsarenottakgenintoaccountbytheapproximativ٠emode.>-sinBgUmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWsingleXbulgelooptoXthethermodynamicofhelix-coiltransition. KYgoucanuseoneWofthefollowing:WDNgAduplexesP2san04m(fromSantalucia2004)Q8[tan04m(fromT37anakaetal.2004)(bydefgault)WRNgAduplexesQi ser07m(fromBloseetal.2007)Rtur06m(fromLuetal.1999and2006)(bydefgault)12 py?WT37oŵchangeŶthelecontainingthethermodynamicparametersforsinglebulge Wloop computation, the samesyntaxastheoneforthe-nnoptionisused.SingleWbulgeloopsarenottakgenintoaccountbytheapproximativ٠emode.>-lonBgUmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWlongjbulgeilooptothethermodynamicofhelix-coiltransition.YgoucanuseoneWofthefollowing:WDNgAduplexesP2san04m(fromHicksandSantalucia2004)(bydefgault)WRNgAduplexesRtur06m(fromMathewsetal.1999andLuetal2006)(bydefgault)WT37o^RchangethelecontainingthethermodynamicparametersforlongbulgeloopWcomputation,-theWsameXsyntaxastheoneforthe-nnoptionisused.LongbulgeWloopsarenottakgenintoaccountbytheapproximativ٠emode.>-CNGmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWCNG-repeats-to-thethermodynamicofhelix-coiltransition."N-representsasingleWmismatchoftypeN/N.Ygoucanuseoneofthefollowing:WRNgAduplexesPcbro05m(fromMagdalenaetal.2005)(bydefgault)WT37okchangekthelecontainingthethermodynamicparametersforCNGkcrepeatsWcomputation,TtheIsameIsyntaxastheoneforthe-nnoptionisused.~CNGIrepeatsWareۑnottakgenintoaccountbytheapproximativ٠emode.,JBeawgare:кMeltingcanWcomputethecontributionofCNGrepeatstothethermodynamicofhelix-coilWtransitionforonly2to7CNGrepeats.>-inomethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWinosineLbasesM(I)Ftothethermodynamicofhelix-coiltransition.e}YgoucanuseoneWofthefollowing:WDNgAduplexesP2san05m(fromW37atkinsandSantalucia2005)(bydefgault)WRNgAduplexesOzzno07m(fromWrightetal.2007,onlyIUbasepairs)(bydefgault)WT37oNchangethelecontainingNthethermodynamicparametersforinosinebasesWcomputation,pthesamesyntaxastheoneforthe-nnoptionisused.InosineWbases(I)arenottakgenintoaccountbytheapproximativ٠emode.13zy?>-hamethod_name WF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWh7ydroxyadenine2bases(A*)tothethermodynamic3ofhelix-coiltransition..YgouWcanuseoneofthefollowing:WDNgAduplexesP2sug01m(fromKa٠wgakamietal.2001)(bydefault)WT37o#change#thelecontainingthethermodynamicparametersforh7ydroxyadenine Wbasescomputation,9thesamesyntaxastheoneforthe-nnoptionisused.kHy-Wdroxyadeninebases(A*)arenottakgenintoaccountbytheapproximativ٠emode.>-azomethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWazobenzenesK (X_TJfortransK azobenzenesandX_Cforcisazobenzenes)K totheWthermodynamicofhelix-coiltransition.Ygoucanuseoneofthefollowing:WDNgAduplexesP2asa05m(fromAsanumaetal.2005)(bydefgault)WT37o>change=thelecontainingthethermodynamicparametersforazobenzene Wcomputation,thevsamesyntaxastheoneforthe-nnoptionisused.Azoben-Wzenes*(X_T*_fortransazobenzenesand*X_C*^forcisazobenzenes)arenottakgenWintoaccountbytheapproximativ٠emode.>-lckmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWsingle&lockgednucleicacids(AL,&GL,TL%andCL)tothethermodynamicofhelix-Wcoiltransition.Ygoucanuseoneofthefollowing:WDNgAduplexesOkmct04m(fromMcTgigueetal.2004)Mowc11m(fromOwczarzyetal.2011)(bydefgault)WT37oQ}changeQ|thelecontainingthethermodynamicparametersforsinglelockged WnucleicWpacidscomputation,_thesamesyntaxastheoneforthe-nnoptionisused.WLockgeddwnucleicacidsdv(AL,GL,TLd-tanLckmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWconsecutiv٠e\lockged\nucleicacids(AL,GL,TL\andCL)tothe\thermodynamicofWhelix-coiltransition.Ygoucanuseoneofthefollowing:WDNgAduplexesMowc11m(fromOwczarzyetal.2011)(bydefgault)14Ѡy?WT37oichangehthelecontainingthethermodynamicparametersforconsecutiv٠e Wlockged7nucleicacids6computation,Ethesamesyntaxastheoneforthe-nnoptionWisused.W Lockgednucleicacids(AL,GL,TLandCL)arenottakgenintoaccountWbytheapproximativ٠emode.>-sinMMLckmethod_nameWF٠orcestouseaspecicnearestneighbormodeltocomputethecontributionofWsingle8mismatch8inconsecutiv٠elockgednucleicacids(AL,GL,TL8andCL)8totheWthermodynamicofhelix-coiltransition.Ygoucanuseoneofthefollowing:WDNgAduplexesMowc11m(fromOwczarzyetal.2011)(bydefgault)WT37ochangethelecontainingthethermodynamicparametersforsinglemismatchWinconsecutiv٠elockgednucleicacidscomputation,fthesamesyntaxastheoneforWthee-nneoptionisused.Lockgednucleicacids(AL,GL,TLeandCL)earenottakgenWintoaccountbytheapproximativ٠emode.>-ionmethod_nameWF٠orces?touseaspecicioncorrection.;UYgoucanuseoneofthefollowingcorrec-Wtions:WSodiumcorrectionsWDNgAduplexesP2ahs01m(fromvonAhsenetal.2001)MWkam71m(fromFrank-Kamenetskii2001)Cowc1904m(equation19fromOwczarzyetal.2004)Cowc2004m(equation20fromOwczarzyetal.2004)Cowc2104m(equation21fromOwczarzyetal.2004)Cowc2204m(equation21fromOwczarzyetal.2004)(bydefgault)Orsan96m(fromSantaluciaetal.1996)P2san04m(fromSantaluciaetal.1998,2004)Q=sc٠hlifm(fromSchildkrautandLifson1965)Gtanna06m(fromT37anetal.2006)A;wetdna91m(fromwetmur1991)WRNgAduplexesormRNA/RNAduplexesF٣tanna07m(fromT37anetal.2007)(bydefgault)B8kwetrna91m(fromwetmur1991)WDNgA/RNAduplexes38kwetdnarna91m(fromwetmur1991)15ry?WMagnesiumcorrectionsWDNgAduplexesAowcmg08m(fromOwczarzyetal.2008)(bydefgault)DKtanmg06m(fromT37anetal.2006)WRNgAduplexesormRNA/RNAduplexesDStanmg07m(fromT37anetal.2007)(bydefgault)WMixedNaMgcorrectionsWDNgAduplexes?sKowcmix08m(fromOwczarzyetal.2008)(bydefgault)Bi tanmix07m(fromT37anetal.2007)WRNgAduplexesormRNA/RNAduplexesBi tanmix07m(fromT37anetal.2007)(bydefgault)WTheeectofionsonthermodynamicstabilityofnucleicacidduple٠xesiscom- Wple٠x,andthecorrectingfunctionsareatbestroughapproximations.Bydefgault,WtheprogramusethealgorithmfromOwczarzyetal2008:Hratio=[Mg ПX0-?ff zptmcm7m:5]andWmono٠valent=Na+Tgris+KWifmono٠valent=0,amagnesiumcorrectionisused.Wifratio<0.22,asodiumcorrectionisused.Wif0.22<=ratio<6,amix٠edNaMgcorrectionisused.Wifratio>=6,amagnesiumcorrectionisused.We٠xample:aZCommand?line:"-ionowcmg08" Wif%you%wganttoforcetheuseofthemagnesiumcorrectionfromOwczarzyetalW2008.kThisFcorrectionwillbeFusedindependentlyofthecationspresentintheWsolution.>-naeqmethod_nameWF٠orcesmtousealspecicioncorrectionwhichgivesalsodiumequivalentmconcen-Wtrationifothercationsarepresent.Ygoucanuseoneofthefollowing:WDNgAduplexesP2ahs01m(fromvonAhsenetal2001)(bydefgault)Qmit96m(fromMitsuhashietal.1996)16٠y?Pkpe7y00m(fromPe٠yret2000)WF٠or9Dtheothertypesofh7ybridization,GjtheDNgA92defgaultcorrectionisusedbutthere Wisnoguarantyofaccurac٠yY.=Ifthereareothercationswhenanapproximativ٠eap-WproachoGisused,rasodiumequivalenceoGisautomaticallyoHcomputed.ThecorrectingWfunctionsareatbestroughapproximations.e٠xample:aZCommand?line1:"-naeqahs01"WifzyouwgantytoforcetheuseofthesodiumequivalencezfromAhsenetal2001.WThis]sodium\equivalencewill\beusedincaseofapproximativ٠eapproach.ŮInWcase_of_nearestneighborapproach,ethesodiumequivalence_willbeusedonlyifaWsodiumcorrectionisselectedbytheusers8.aZCommand?line2:"-naeqahs01-ionsan04"WitDmeansthattheCsodiumequivalenceDcomputedbythemethodahs01(fromAh-Wsenetal2001)willbecombinedwiththesodiumcorrectionsan04(fromSan-Wtalucia2004).>-DMSOmethod_nameWF٠orces!to"useaspecicDMSOcorrection(DMSOisalgways!in%).7YgoucanuseWoneofthefollowing:čWDNgAduplexesP2ahs01m(fromvonAhsenetal2001)(bydefgault)Mmus81m(fromMusielskietal.1981)Qcul76m(fromCullenetal.1976)Q:esc80m(fromEscaraetal.1980)WF٠or9Dtheothertypesofh7ybridization,GjtheDNgA92defgaultcorrectionisusedbutthere Wispxnoguarantyofpwaccurac٠yY.kIfthereareDMSOpswhenanapproximativeapproachWis"used,5ka"DMSO"correctionisautomaticallycomputed.ThecorrectingfunctionsWareatbestroughapproximations.e٠xample:aZCommand?line:"-DMSOahs01"Wif3youwganttoforcethe3useoftheDMSO3correctionfromAhsenetal2001.ThisWDMSOcorrectionwillbeusedifthereisDMSOpresentinthesolutionsincaseWofnearestneighborapproachandapproximativ٠eapproach.17̠y?>-formethod_name WF٠orces to useaspecicformamidecorrection..YgoucanuseoneofthefollowingW:WDNgAduplexesQbla96m(fromBlakge1996)withformamideconcentrationinmol/L(bydefault)Klincorrm(linearcorrection)witha%offormamidevolumeWF٠or9Dtheothertypesofh7ybridization,GjtheDNgA92defgaultcorrectionisusedbutthere Wisnoguarantyofaccurac٠yY.ۏIfthereareformamidewhenanapproximativ٠eap-Wproachisused,aformamidecorrectionisautomaticallycomputed.aIThecorrect-Wingfunctionsareatbestroughapproximations.e٠xample:aZCommand?line:"-forlincorr"Wifyouwganttoforcetheuseofthelinearformamidecorrection.4SAlgorithmY>4.1YThermodynamicsofhelix-coiltransitionofnucleicacid>Thenearest-neighborapproachisbasedonthefgactthatthehelix-coiltransitionwgorks>asazippers8.0Afteraninitialattachment,ɼtheh7ybridisationpropagateslaterallyY.0This>programWrstcomputestheh7ybridisationenthalpgyWandentropyforeachstructureinthe>duple٠x. (see&Mlaterforthedierentpossible&LstructuresrecognizedbyMelting).Ifthe>sequencesareselfcomplementaryY,asymmetrycorrectionwillbeaddedtotheinitiation>energyY.8,? zptmcm7mHB=:h:initiation+c2Cq zptmcm7vP ;hstructureSB=$:s:initiation+cP ;sstructure}pMExample:MSequencewithasinglemismatc٠h>ATCGGCTA>TAGACGATtxH=}:h:initiation+chstructure1{$+hstructure2{$+hstructure3vS=':s:initiation+csstructure1{$+sstructure2{$+sstructure3aDMwhere:Mstructure1=perfectlymatchingsequencesATC/TAGMstructure2=singlemismatchG/AMstructure3=perfectlymatchingsequencesGCTA/CGAT18 y?>4.1.1\Perfectlymatchingsequences>TheNh7ybridizationOprocessdependsontheadjacentnucleotidesoneachstrand(the >Crick's8spairs).T37wgoduple٠xeswiththesamebasepairscouldhav٠edierentstabilities,>andgongthecontraryY,ltwgoduple٠xesgwithdierentsequencesbutidenticalsetsofCrick's8s>pairsȋwillhav٠eȌthesamethermodynamicsproperties.:Thisprogramrstcomputesthe>h7ybridisationenthalpgyandentropyfromtheelementaryparametersofeachCrick's8s>pairs8.h:perfectly0ƛff zptmcm7ymatchingƿ=ןP Ɇ:hCrick܊1ƛ zptmcm7y0&fspairs:perfectlymatchingƿ=P W:sCrick܊0&fspairaD>Theinitiationcomputationisnotthesameforeachfollowingmodel.zLLύO3=ͤ ff͟fdmodel ffАlimits#E ffOArticle[ ff>ffZEfdͤ ff2fdall971 ffKDNgA$t ffAlla٠wiandSantaLucia(1997). ff͟ ff% ff5 ffTBiochemistry36:10581-10594*]c ffffZEfdͤ ffxMfdbre86xL ffKDNgA$t ffBreslaueretal.(1986)=g ff͟ ff% ff5 ff4;ProcNatlAcadSciUSA83:3746-3750K ffffZEfdͤ ff0fdsan040 ffKDNgA$t ff:SantaluciaandHicks(2004)1 ff͟ ff% ff5 ffhAnnu.RevY.Bioph7ys.Biomol.Struct33:415-440͟ ffffZEfdͤ ff0fdsan960 ffKDNgA$t ff:SantaLuciaetal.(1996); ff͟ ff% ff5 ffTBiochemistry35:3555-3562/]c ffffZEfdͤ fffdsug96 ffKDNgA$t ff¹PSugimotoetal.(1996)=_ ff͟ ff% ff5 ffNucAcidsRes24:4501-4505,P ffffZEfdͤ fffdtan04 ffKDNgA$t ffhT37anakaetal(2004)C̲ ff͟ ff% ff5 ffTBiochemistry43:7143-7150/]c ffffZEfdͤ ffNfdfre86N ffKa'RNgA%ܟ ffȫFreieretal(1986)F, ff͟ ff% ff5 fft;ProcNatlAcadSciUSA83:9373-9377K ffffZEfdͤ ffwfdxia98 ffKa'RNgA%ܟ ffЀXiaetal(1998)J ff͟ ff% ff5 ff9TBiochemistry37:14719-14735+c ffffZEfdͤ ffEfdsug95D ff?UDNgA/RNA] ff:SantaLuciaetal.(1996); ff͟ ff% ff5 ffTBiochemistry35:3555-3562/]c ffffZEfdͤ ff0fdtur060 ff;correction(san04) a ffZp ff͟ ff% ff5zisautomatically/ ffZp ff͟ ff% ffAPappliedto ffZp ff͟ ff% ff:thecomputed^ ffZp ff͟ ff% ffAeentropgyto ffZp ff͟ ff% ff?conv٠ertthe^ ffZp ff͟ ff% ff,entropgy(Na=0.1M)͟ ffZp ff͟ ff% ffFintothe OU ffZp ff͟ ff% ff2\entropgy(Na=1M) ͟ ffZp ffffZEȍMExample:19dy?~HH0:荑OXAGCGA @OXTCGCT"7p= H0:荑OXAG @OXTCΰ#<2+ YH0:荑OXGC @OXCGΰ+H0:荑OXCG @OXGCΰ+H0:荑OXGA @OXCTΰS'M(ThesamecomputationisperformedforSx)lۀ>PPSfile="images/DNAPerfectlyMatching.eps" llx=14 lly=14 urx=481 ury=281 rwi=3437 >Figure1:tComparisonofe٠xperimentalandcomputedTmforvarioussetsofDNgA >nearest-neighborparameters.[Na X+]8=1M,[nucleicacid0 ]=4c/ƛ zptmcm7y10^4 s MWۀ>PPSfile="images/RNAPerfectlyMatching.eps" llx=14 lly=14 urx=442 ury=185 rwi=3437 >Figure2:Comparisonofe٠xperimentalandcomputedTmforvarioussetsofRNgA >nearest-neighborparameters.[Na X+]8=1M,[nucleicacid0 ]=2c10^4 s M20ƾy?0ۀ>BPSfile="images/DNARNA.eps" llx=14 lly=14 urx=423 ury=268 rwi=3437 >Figure3:ۢComparisonofe٠xperimentalandcomputedTmforvarioussetsofDNgA/RNA >nearest-neighborparameters.[Na X+]8=1M,[nucleicacid0 ]=1c10^4 s M$`ۀ>CPSfile="images/mRNARNA.eps" llx=14 lly=14 urx=432 ury=306 rwi=3437 >Figure4:=)Comparisonofe٠xperimentalandcomputedTmforvarioussetsof2-O- >meth7ylRNgAnearest-neighborparameters.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M21[y?>4.1.2\SequencescomposedofCNGrepeats>Ifthesequence(sens5'3')isasequenceoftypeG(CNG)xCպwherexisthenumberof >CNGrepeats in thesequenceandNauniquenucleicacidwhichwillgetboundtoitself,>we#Ecan#Fusespecice٠xperimentalparameterstocomputetheenthalpgyandentropgyof>theduple٠xformation.Theseparameterscanbeusedonlyforsequencescomposed>from2to7CNGrepeatsandtheinitiationisalreadyincluded.FHP=h:sequenceoftypeA&ectt0800AG(CNG)xC>F٠orfurtherinformation,seethereferencedarticle.>>=ͤ ff͟fdmodel ff"limits7؟ ff" Article5 ff>ff7=fdͤ ffqfdbro05q䡄 ff_RNgA9Yo ff@Magdalenaetal(2005) ff͟ ff% ff,Selfcomplementarysequences͟ ffBiochemistry44:10873-10882͟ ff͟ ff% ffCo22to7CNGrepeats ff7^  ffff7=MExample:>GCAGCAGCAGC>CGACGACGACG~HH0:荑OXGCAGCAGCAGC @OXCGACGACGACGB I=JeH0(3-CAG-repeats<~)S'M(ThesamecomputationisperformedforSx)22Qy?^ۀ>?PSfile="images/CNG.eps" llx=14 lly=14 urx=372 ury=266 rwi=3437 >Figure5:Comparisonofe٠xperimentalandcomputedTmforvarioussetsofRNgA >sequencescomposedofCNGrepeats.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s MMBea٠wgare:JTheresultsforsequencescomposedof4or5CCGrepeatsisnotreli- >able.-(thegureshowstwgovaluesfgarfromthee٠xpectedtemperature).-Thismightbe>due"toamajority#ofhairpinloopformation.Seethearticleabo٠ve"forfurtherinforma->tions.>4.1.3\Singlemismatcheect>The,single+mismatchesaretakgenintoaccountbutthetwgorstandpositionscannotbe>mismatched.insuchacase,7theresultisunpredictable,6andallcasesarepossible.for>instance(seeAlla٠wiandSanLucia1997),theduplex>A4|TC?GC?f`?HXTGAGCTCATf`?C?TC?f`?HXACTCGAGTGf`?>T4|AMismorestablethan>AGf`??TGAGCTCATf`?T>TTf`??ACTCGAGTGf`?A23ԋy?MF٠or DNgAduplexes,thisprogramcomputestheh7ybridisationenthalpgyandentropy >fromtheelementaryparametersofeachCrick's8spaircontainingthesinglemismatch.t:h:singlemismatch =җPF:hCrick܊0&fspaircontainingthemismatchMExample:獍HH0:荑OXATC @OXTCG\!d=8H0:荑OXAT @OXTCΰd+cH0:荑OXTC @OXCGΰM(ThesamecomputationisperformedforSx)郍ۀ>MPSfile="images/DNASingleMismatch.eps" llx=14 lly=14 urx=365 ury=246 rwi=3437 >Figure6:tComparisonofe٠xperimentalandcomputedTmforvarioussetsofDNgA>sequencescontainingonesinglemismatch.[Na X+]8=1M,[nucleicacid0 ]8=4c10^4 s M eMF٠or/DNgA/RNA.duplexes,{thesame/modelis.used,takingparameters.fromW37atkins>etal.(2011).TheonlymismatchespermittedaredA/rA,dT/rU,dC/rCanddG/rG.MExample:捍HH0:荑OXCAT @OXGAU\!d=8H0:荑OXCA @OXGAΰd+cH0:荑OXAT @OXAUΰM(ThesamecomputationisperformedforSx)24y?Hۀ>NPSfile="images/DNARNASingleMismatch.eps" llx=0 lly=0 urx=454 ury=255 rwi=3437 >Figure7:ۢComparisonofe٠xperimentalandcomputedTmforvarioussetsofDNgA/RNA >sequencescontainingonesinglemismatch.[Na X+]8=1M,[nucleicacid0 ]8=4c10^4 s M1MF٠or}wRNgAduplexes,}thedierentmodelstocomputes}xthethermodynamiccontribu- >tionofsinglemismatchtothehelixcoilstabilityaremorecomple٠x.荑>ModelfromAmberR.DavisandBrentMZnosco,2007-2008 Hh(single-mismatchB)L@=8:h:mismatchnucleotidesF+ch:mismatchNNinteractionTL+hAU=GUQ MWhere:M:h:mismatchnucleotidesG;accountsfortheidentityofthesinglemismatchnucleotides.M:h:mismatchNNinteractionOC;accountshfortheinteractionbetweenthemismatchnucleotides>andthenearestneighbors.(Rpurine,Ypgyrimidine)M:hAU=GUaccountsforAs8UorGUnearestneighbors.MExample:]HH0:荑OXAUC @OXUUG\!d=8H0:荑OXU @OXU N+c1H0AU +H0:荑OXRYY @OXYYR\M(ThesamecomputationisperformedforSx)荑>ModelfromZhiJ٠ohmLu,DouglasH.TurnerandDavidH.Mathews,2006 Hh(single-mismatchB)L@=8:h:initiationloopof2D1+chperAU=GU)+hGG +hR>U=YUQ25?y?MWhere: M:h:initiationloopof2Eaccountsfortheinitiationofasinglenoncanonicalpairs8.M:hGG accountsforaGGsinglemismatch.M:hR>U=YU^=accountsfora5'RU/3'YUstackwithRapurineandYapgyrimidine.M:hperAU=GU*accountsforAs8UorGUnearestneighbors.MExample:`HH0:荑OXAUC @OXUUG\!d=8H0initiation-loop-of-2O+c1H0per-AU!+H0:荑OXRU @OXYUΰM(ThesamecomputationisperformedforSx)MF٠orfurtherinformation,seethereferencedarticles.LL΍2=ͤ ff fdmodel ffqlimits<* ffArticleEğ ff>fffdͤ ff͟fdallsanpey ffIDNgAY ffUvAlla٠wiandSantaLucia(1997)]e ff͟ ff3 fft ff"Biochemistry36:10581-10594 ff͟ ff3 fft ffUvAlla٠wiandSantaLucia(1998)]e ff͟ ff3 fft ff"Biochemistry37:2170-2179 ff͟ ff3 fft ffUvAlla٠wiandSantaLucia(1998)]e ff͟ ff3 fft ffPNucAcidsRes26:2694-2701@ ff͟ ff3 fft ffUvAlla٠wiandSantaLucia(1998)]e ff͟ ff3 fft ff"Biochemistry37:9435-9444 ff͟ ff3 fft ffPe٠yretetal.(1999).% ff͟ ff3 fft ff"Biochemistry38:3468-3477 fffffdͤ ff fdwat11 ff=DNgA/RNA B ffzW37atkinsetal.(2011)*i ffffͤ ff?fdtur06? ffJbRNgA ffLuetal(2006)6 ff ͟ ff3 fft ffzNucleicAcidsResearch34:4912-4924͟ ffffͤ ff fdzno07 ffJbRNgA ffMPSfile="images/RNASingleMismatch.eps" llx=14 lly=14 urx=387 ury=246 rwi=3437 >Figure8:Comparisonofe٠xperimentalandcomputedTmforvarioussetsofRNgA >sequencescontainingonesinglemismatch.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M27Ay?>4.1.4\Tandemmismatcheseect>Thetandemmismatches(twgoadjacentmismatches)aretakenintoaccountbutthetwo >rst|andpositionscannotbemismatched.Moreo٠ver|thethermodynamicparameters>arestillnotavailableforev٠erypossiblecases.eInsuchacase, theprogram,unableto>computean٠yrelevantresult,willquitwithawgarning.MF٠or DNgAduplexes,thisprogramcomputestheh7ybridisationenthalpgyandentropy>fromtheelementaryparametersofeachCrick's8spaircontainingthemismatch(es).Hh:tandemmismatch; =8:hCrick܊0&fspaircontainingtandemmismatchH􍍍+c"X ƒ:hCrick܊0&fspaircontainingsinglemismatchMExample:`HH0:荑OXATGC @OXTCAGN&=8H0:荑OXAT @OXTCΰd+cH0:荑OXTG @OXCAΰ+H0:荑OXGC @OXAGΰM(ThesamecomputationisperformedforSx) (Oۀ>MPSfile="images/DNATandemMismatch.eps" llx=14 lly=14 urx=363 ury=234 rwi=3437 >Figure9:tComparisonofe٠xperimentalandcomputedTmforvarioussetsofDNgA >sequencesncontainingonetandemmismatch.[Na X+])=)1M,[nucleicacid0 ]=4SS10^4 bMȍMF٠or}wRNgAduplexes,}thedierentmodelstocomputes}xthethermodynamiccontribu- >tionoftandemmismatchtothehelixcoilstabilityaremorecomple٠x.28y?>Symmetric-tandem-mismatches:uuModelfromZhiJ٠ohmLu,YiDouglasH.Tur٠ner >andDavidH.Mathews,2006Hh(tandem-mismatchG)Q=8:h:tandemmismatch+closingbasepairsMWhere:M:h:mismatchnucleotidesGxaccounts)}fortheidentityofthedoublemismatchnucleotides>andtheidentityofthebasepairsadjacenttothetandemmismatches.MExample:`HH0:荑OXG?ACC @OXC?CAG'`1bh=8H0:荑OXAC @OXCAΰdcadj?acenttoGCM(ThesamecomputationisperformedforSx)>Asymmetrictandemmismatches:}ModelfromZhiJ٠ohmLu,oDouglasH.Turner>andDavidH.Mathews,2006[Hh(tandem-mismatchG)Q=8(:h:symmetricduplex1D\+Wh:symmetricduplex2B/)ىf`R (&2Bz+c:hGG +hpMWhere:M:h:symmetricduplex1Faccountsfortheenthalpgyofasymmetrictandemmismatch>composedoftherstclosingbasepairandtherstmismatchnucleotides.M:h:symmetricduplex2Faccountsfortheenthalpgyofasymmetrictandemmismatch>composedofthesecondclosingbasepairandthesecondmismatchnucleotides.M:hGG'ѺaccountsRforQaGGpairadjacenttoaAApairoran٠ynoncanonicalpair>containingapgyrimidine.M:hpNaccountsforanAG]orGApairsadjacenttoaUC,CC\orCU]pairandaUU>pairadjacenttoanAApair.MExample:`HH0:荑OXA?GCC @OXU?AUG'`1bh=8(H0:荑OXA?GAU @OXU?AGA'`0+cH0:荑OXG?UCC @OXC?CUG'`+H0GA adj?acenttoCUM(ThesamecomputationisperformedforSx)MF٠orfurtherinformation,seethereferencedarticles.29Py?ލgLˍ=ͤ ff fdmodel ffMlimitsV ffArticle5 ff>fffdͤ ff͟fdallsanpey ffN'DNgAb ffAlla٠wiandSantaLucia(1997)E! ff ͟ ff3 ffHqonlyGTMPSfile="images/RNATandemMismatch.eps" llx=14 lly=14 urx=343 ury=236 rwi=3437 >FigureM10:.1Comparisonofe٠xperimentalandLcomputedTmforvarioussetsofRNgA >sequencesncontainingonetandemmismatch.[Na X+])=)1M,[nucleicacid0 ]=1SS10^4 bM30Ġy?>4.1.5\Inter٠nalloopeect>Thexinternalxloops(morethantwgoadjacentmismatches)aretakgenintoaccountbutthe >twgorstandpositionscannotbemismatched.>JMoreo٠verthethermodynamicparame->tersarestillnotavailableforev٠erypossiblecases.@Insuchacase,Xtheprogram,unable>tocomputean٠yrelevantresult,willquitwithawgarning.:Moreo٠ver,thethermodynam->icsiofithenucleicacidswithintheinternallooparesaltindependentandnosaltcorrec->tionaresaltdependentandasaltcorrectionwillbeappliedtothem.MThethermodynamic>modelforDNgAandRNAduple٠xesaresimilars8.썑>DNAduplexes:ModelfromJ٠ohnSantalucia,Jr.andDonaldHicks,2004dHh(internal-loop(n)?Q)IM=8:hasymmetry"#+ch:leftterminalmismatchR+c:h:rightterminalmismatch`Ps(internal-loop(n)?Q)IM=8:s,loop(n)|+csasymmetry"#+s:leftterminalmismatch\)+c:s:rightterminalmismatchdMWhere: M:h,internalloop(n)5accountsfortheinternalloopofnnucleotides.M:hasymmetry$accounts"fortheinternalloop#asymmetry(whenthenumberofnucleic>acidwithintheinternalloopishigherinoneofthestrand).M:h:leftterminalmismatchMӲaccountsfortheidentityoftherstmismatchnucleotidesof>theloop.M:h:rightterminalmismatchQkaccountsGforGtheidentityofthelastmismatchnucleotidesof>theloop.MExample:Symmetricinternalloop HH0:荑OXG?ACCGC @OXC?CATAG2L;=8H0:荑OXGA @OXCCΰd+cH0:荑OXGC @OXAGΰh{uSx:荑pG?ACCGC @pC?CATAG1n;=8Sxloopof8%#+cSx:荑pGA @pCC+Sx:荑pGC @pAG덑>RNA*`duplexes*v:Model*ufromZhiJ٠ohmLu,;DouglasH.Tur٠nerandDavidH.Math->ews,2006dHh(internal-loop(n)?Q)IM=8:h,initiationloop(n)8S+chperAU=GU)+(n1n2)hasymmetryzC+c:h: rstnoncanonicalpairsdMWhere:M:h,initiationloop(n):Ǻaccountsfortheinternalloopofnnucleotides.31 uy?M:hasymmetry$Нaccountsnforntheinternalloopasymmetry(whenthenumberofthere >isanunequalnumbersofnucleotidesoneachside)withn1andn2thenumberof>nucleotidesoneachstrand..M:hperw+޾V zptmcm7tAU=GU%accountsforeachAs8UorGUbasepairadjacenttotheinternalloop.M:h: rstnoncanonicalpairsUaccountsforeachsequencespecicrstmismatch(bonus).>Itisnotappliedtoloopsoftheform1x(n-1)withn>2.MExample:asymmetricinternalloop썍HH0:荑OXA?ACCGC @OXU?C-UAG2L;=8H0loopinitiation(7)Fe+c1H0per-AU!+(43)H0asymmetryM(ThesamecomputationisperformedforSx)MF٠orfurtherinformation,seethereferencedarticles.gLˍ=ͤ ff͟fdmodel ff1limits { ffrArticle[ ff>ffUefdͤ ffEfdsan04D ffH{DNgA", ff SantaluciaandHicks(2004)1 ff͟ ff% ff,missingasymmetry͟ ff+)Annu.RevY.Bioph7ys.Biomol.Struct33:415-440͟ ff͟ ff% ffC~penaltyY,/? ffU2~ ff͟ ff% ff?՞nottestedS ffU2~ ff͟ ff% ff.7withe٠xperimental ffU2~ ff͟ ff% ffFresultsS ffU2~ ffffUefdͤ ff0fdtur060 ffH]RNgA"s ffLuetal(2006)L> ff͟ ff% ff?՞nottestedS ff{NucleicAcidsResearch34:4912-4924 ff͟ ff% ff.7withe٠xperimental ffU2~ ff͟ ff% ffFresultsS ffU2~ ffffUe32!ty?x'ۀ>KPSfile="images/1x2InternalLoop.eps" llx=14 lly=14 urx=369 ury=264 rwi=3437 >FigureM11:.1Comparisonofe٠xperimentalandLcomputedTmforvarioussetsofRNgA >sequencescontainingone1x2internalloop.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M>4.1.6\GUwgobblebasepairseect>ThewgobbleGUbasepairsaretakgenintoaccount.jThispairingisanon-W37atson-Crick >basepairingbetweentwgonucleotidesinRNgA۴molecules,butthethermodynamicsta->bilityrofr~awgobblebasepairiscomparabletothatofaW37atson-Crickbasepairs8.Melting>canalsocomputethethermodynamicofpatternswithsev٠eraladjacentGUbasepairs.>Thisymprogramcomputesyntheh7ybridisationenthalpgyandentropyynfromtheelementary>parametersofeachCrick's8spaircontainingtheGUbasepairs.PHh:patterncomposedofGUbasepairs1=]IP:hCrick܊0&fspaircontainingGUbasepairsMExamples:OneGUbasepair\HH0:荑OXGUC @OXCGG\!d=8H0:荑OXGU @OXCGΰd+cH0:荑OXUC @OXGGΰMExamples:T37wgoadjacentGUbasepairs\HH0:荑OXGUGC @OXCGUGN&=8H0:荑OXGU @OXCGΰd+cH0:荑OXUG @OXGUΰ+H0:荑OXUC @OXGGΰ33"$zy?M(ThesamecomputationisperformedforSx) MF٠orfurtherinformation,seethereferencedarticles.Xg>L͉ffə'fdͤ ff͟fdmodel ff,limits͟ ff{Article0 ffͤ ff0fdtur990 ff-RNgA]d ff]|Mathiewsetal(1999)| ff͟ ff% ffI̙ ffVJ.Mol.Biol.288:911-940 Lȟ ffffə'ffə'ͤ ff͟fdmodel ff,limits͟ ff{Article0 ffͤ ffxQfdser12xP ff-RNgA]d fffSerraetal(2012) ff͟ ff% ffI̙ ffOBiochemistry51:3508-3522͟ ffffə'ۀ>GPSfile="images/GUBasePairs.eps" llx=14 lly=14 urx=445 ury=242 rwi=3437 >FigureM12:.1Comparisonofe٠xperimentalandLcomputedTmforvarioussetsofRNgA>sequencescontainingGUbasepairs.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M%.>4.1.7\Singledanglingendeect>TheP!singleP danglingends,Ythatistheunmatchedterminalnucleotides,Ycanbetakgeninto>account,\but0allthethermodynamicparametersarenotavailable.+rInsuchacase,\the>resultisunpredictable,andallcasesarepossible.MF٠orDNgAandRNAduple٠xes,thisprogramcomputestheh7ybridisationenthalpgy>andentropgyfromtheelementaryparametersoftheCrick's8spaircontainingthesingle>danglingend.jHh:singledanglingend,V=n:hCrick܊0&fspaircontainingthedanglingendMExample:Iftheduple٠xis:>GCTAG- >CGATCA34#+Ѡy?~HH0:荑 .GCTAG- @OXCGATCCA- 6=8H0perfectly-matching-sequencevhO+cH0single-dangling-endh(H0:荑 .GCTAG- @OXCGATCCA- 6=8H0:荑 .GCTAG @OXCGATCC'`0+cH0:荑OXG- @OXCAΰM(ThesamecomputationisperformedforSx) MF٠orfurtherinformation,seethereferencedarticles.q损e=ͤ ff fdmodel ffulimits#  ffArticleDO@ ff>ff8퀟fdͤ ff fdbom00 ffWߺDNgA%8; ffBommaritoetal.(2000)"e ff͟ ff1 ffGq ffړNucAcidsRes28:1929-1934, ffff8퀟fdͤ ff͟fdsugdna02 ffWDNgA%8; ffZOhmichietal.(2002)' ff͟ ff1 ffGonlyterminal ffJ.Am.Chem.Soc.124:10367-10372!8 ff͟ ff1 ffTpolyA" ff8M ff͟ ff1 ff:yselfcomplementaryL՟ ff8M ff͟ ff1 ffN"zsequencesן ff8M ffff8퀟fdͤ fffdsugrna02 ffXGRNgA%~ ffZOhmichietal.(2002)' ff͟ ff1 ff8onlyterminalpolyA ffJ.Am.Chem.Soc.124:10367-10372!8 ff͟ ff1 ff:yselfcomplementaryL՟ ff8M ff͟ ff1 ffN"zsequencesן ff8M ffff8퀟fdͤ ff }fdser08 ffXGRNgA%~ ffO'tooletal.(2006),5 ff͟ ff1 ffJ[only3'UA,  ffzNucleicAcidsresearch34:3338-3344͟ ff͟ ff1 ff8TpGUandUGterminal͟ ffZMilleretal.(2008), ff͟ ff1 ffNbasepairs ffzNucleicAcidsresearch36:5652-5659͟ ff͟ ff1 ff:only5'UGandGU( ff8M ff͟ ff1 ffPPSfile="images/DNASingleDanglingEnd.eps" llx=14 lly=14 urx=429 ury=236 rwi=3437 >Figurex13:Comparisonwofe٠xperimentalandcomputedTmforvarioussetsofDNgA >sequencescontainingsingledanglingends.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M--ۀ>PPSfile="images/RNASingleDanglingEnd.eps" llx=14 lly=14 urx=332 ury=225 rwi=3437 >FigureM14:.1Comparisonofe٠xperimentalandLcomputedTmforvarioussetsofRNgA >sequencescontainingsingledanglingends.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M36%>Ϡy?>4.1.8\Doubledanglingendeect>Thetdoublesdanglingends,thatisthetwgoadjacentunmatchedterminalnucleotides, >canNbeNtakgenintoaccount(mostlyforRNgAN~sequences).Thisprogramcomputesthe>h7ybridisation(enthalpgyand(entropyintwotimes(:kFirst,Ritcomputestheenergyfrom>the.singledangling-endasiftheduple٠xcontainedonlyasingledangingendandthen,>itaddsabonusfortheseconddanglingendifitisnecessaryY.Hh:doubledanglingendF=8:h:singledanglingend+c:h:bonusseconddanglingendMExample: ~HH0:荑OXUAC @ .A\!d=8H0UA`+cH0bonus-pgyrimidine-purine-pyrimidineM(ThesamecomputationisperformedforSx)MF٠orfurtherinformation,seethereferencedarticles.q损e=ͤ ff fdmodel fflimits!n ffArticleDO@ ff>ff3ofdͤ ff͟fdsugdna02 ffU?DNgA"3 ffZOhmichietal.(2002)' ff͟ ff1 ffEonlyterminal ffJ.Am.Chem.Soc.124:10367-10372!8 ff͟ ff1 ffR'polyA ff3< ff͟ ff1 ff8Tpselfcomplementary͟ ff3< ff͟ ff1 ffKrsequencesΟ ff3< ffff3ofdͤ fffdsugrna02 ffU>RNgA" ffZOhmichietal.(2002)' ff͟ ff1 ffEonlyterminal ffJ.Am.Chem.Soc.124:10367-10372!8 ff͟ ff1 ffR'polyA ff3< ff͟ ff1 ff8Tpselfcomplementary͟ ff3< ff͟ ff1 ffKrsequencesΟ ff3< ffff3ofdͤ ff"fdser05 ffU>RNgA" ff#O'tooleetal.(2005))] ff͟ ff1 ffIDdependsonV ffwRNgA11:512-516. ff͟ ff1 ffFRNgA" ff#O'tooleetal.(2006))] ff͟ ff1 ffG` ffzNucleicAcidsresearch34:3338-3344͟ ffff3o37&Ay?Iۀ>PPSfile="images/RNASecondDanglingEnd.eps" llx=14 lly=14 urx=333 ury=269 rwi=3437 >FigureM15:.1Comparisonofe٠xperimentalandLcomputedTmforvarioussetsofRNgA >sequencescontainingdoubledanglingends.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M>4.1.9\Longdanglingendeect(polyA)>TheBnlongBodanglingends,s thatisalltheadjacentunmatchedterminalnucleotides,s can >betakgenintoaccount(onlyforpolyAdanglingendsforthemoment).Itispossibleto>computeHtheIthermodynamicformonetofourpolyA.danglingend.Thisprogramcom->putes4the3h7ybridisationenthalpgyandentropgyfromtheparametersofthelongdangling>endwiththeadjacentterminalbasepairs8.Hh:longdanglingend?=8:h:adjacentterminalbasepair+polyAMExample:MIftheduple٠xis:>GCTAG--->CGATCAAA38'Ny?~HH0:荑 GCTAG- @OXCGATCCAAA7dA!l=8H0perfectly-matching-sequencevhO+cH0long-dangling-endhH0:荑 GCTAG- @OXCGATCCAAA7dA!l=8H0:荑 .GCTAG @OXCGATCC'`0+cH0:荑 .G- @OXCAAANM(ThesamecomputationisperformedforSx) MF٠orfurtherinformation,seethereferencedarticles.gLˍ=ͤ ff fdmodel  ff3limits!n ffArticleCԟ ff>ff5fdͤ ff͟fdsugdna02 ffW}>DNgA"3 ffCOhmichietal.(2002)'XR ff͟ ff4+r ffGVonlyterminal ffJ.Am.Chem.Soc.124:10367-10372͟ ff͟ ff4+r ffTdpolyA ff5N͟ ff͟ ff4+r ff:selfcomplementary͟ ff5N͟ ff͟ ff4+r ffMsequencesΟ ff5N͟ ffff5fdͤ ffoYfdsugr٠na02 ffWæRNgA" ffCOhmichietal.(2002)'XR ff͟ ff4+r ffGVonlyterminal ffJ.Am.Chem.Soc.124:10367-10372͟ ff͟ ff4+r ffTdpolyA ff5N͟ ff͟ ff4+r ff:selfcomplementary͟ ff5N͟ ff͟ ff4+r ffMsequencesΟ ff5N͟ ffff539(Sy?z#WX>NPSfile="images/DNALongDanglingEnd.eps" llx=14 lly=14 urx=372 ury=259 rwi=3437 >Figurex16:Comparisonwofe٠xperimentalandcomputedTmforvarioussetsofDNgA >sequencescontaininglongpolyAdanglingends.[Na X+]=1M,[nucleicacid0 ]=19>10^4 s M40)Zߠy?rX>NPSfile="images/RNALongDanglingEnd.eps" llx=14 lly=14 urx=374 ury=245 rwi=3437 >FigureM17:.1Comparisonofe٠xperimentalandLcomputedTmforvarioussetsofRNgA >sequencescontaininglongpolyAdanglingends.[Na X+]=1M,[nucleicacid0 ]=19>10^4 s M41*\y?>4.1.10aSinglebulgeloopeect>Thesinglebulgeloops,thatisthesingleunmatchedinternalnucleotides,canbetakgen >intoaccount.ce,butallthethermodynamicparametersarenotavailable.ceInsuchacase,>the resultisunpredictable, andallcasesarepossible.There aresev٠eraldierentmodels>tocomputethethermodynamicofsinglebulgeloop:I>DNAandRNAduplexes:nearestneighbormodel"NNN"bNHh(single-bulge-loopFYl)PT=8:h:unpairednucleotid+adjacentbasepairsbNMExample:Iftheduple٠xis:N>GCTTAGGC>CGA-TCCG/HH0:荑OXGCTTAGGC @OXCGA-TCCG2L;=8H0perfectly-matching-sequence-1~+cH0single-bulge-loopeS+cH0perfectly-matching-sequence-2PqJH0:荑OXGCTTAGGC @OXCGA-TCCG2L;=8H0:荑OXGCT @OXCGA\ +cH0:荑OXTTA @OXA-T\+H0:荑OXAGGC @OXTCCGNM(ThesamecomputationisperformedforSx) MHowev٠er,Ysometypesofsinglebulgeloopcan'tbeonlymodelledwithaNNN>nearestneighbormodelandthefollowingmodelscangiv٠emorereliableandaccurate>results(mostlyforRNgAsinglebulgeloops.)I>DNAduplexes:ModelfromJ٠ohnSantalucia,Jr.andDonaldHicks,2004bNHh(single-bulge-loopFYl)PT=8:h:interveningNN3v+ch:closingA-TpenaltyH˔s(single-bulge-loopFYl)PT=8:s:bulgeloopof1:t5+cs:interveningNN3v+s:closingA-TpenaltyMWhere: M:h:bulgeloopof1;accountsforthebulgeloopof1nucleotide.M:h:interveningNN5accountsfortheinterv٠eningbasepairstack.M:h:closingA-TpenaltyBAaccounts for eachAT basepairadjacenttothesinglebulgeloop.MExample:HH0:荑OXGAC @OXC-G\!d=8H0:荑OXGC @OXCGΰhSx:荑pGAC @pC-G/ Ĭ=8Sxbulge-loop-of-1@+cSx:荑pGC @pCG42+^ky?M(ThesamecomputationisperformedforSx)>RNA*`duplexes*v:Model*ufromZhiJ٠ohmLu,;DouglasH.Tur٠nerandDavidH.Math- >ews,2006Hh(single-bulge-loopFYl)PT=8:h:initiationbulgeloopof1Z+ch:interveningNNMWhere:M:h:initiationbulgeloopof1\ accountsfortheinitiationofbulgeloopof1nucleotide.M:h:interveningNN5accountsfortheinterv٠eningbasepairstack.MExample:~HH0:荑OXGAC @OXC-G\!d=8H0initiation-bulge-loop-of-1h\+cH0:荑OXGC @OXCGΰM(The]\samecomputationisperformedforSx)F٠orfurtherinformation,dIseetherefer->encedarticles.e=ͤ ff͟fdmodel ffylimits8H ff Article[ ff>ff>Kfdͤ fffdtan04 ff<ºDNgAw ff֩T37anakaetal(2004)C̲ ff͟ ff% ffh ffgZBiochemistry43:7143-7150/]c ffff>Kfdͤ ff0fdsan040 ffKfdͤ ffefdser07d ff=*RNgAߟ ff}Bloseetal(2007)F ff͟ ff% ff1lesreliable ]q ffgZBiochemistry46:15123-15135*]c ff͟ ff% ff:kjresults  ff= ff͟ ff% ff,somemissing͟ ff= ff͟ ff% ff1¶meters :ܟ ff= ffff>Kfdͤ ff0fdtur060 ff=*RNgAߟ ff4Luetal(2006)L> ff͟ ff% ffh ffNucleicAcidsResearch34:4912-4924 ffff>K43,i\y?ۀ>NPSfile="images/DNASingleBulgeLoop.eps" llx=14 lly=14 urx=511 ury=316 rwi=3437 >Figurex18:Comparisonwofe٠xperimentalandcomputedTmforvarioussetsofDNgA >sequencescontainingonesinglebulgeloop.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M싍ۀ>NPSfile="images/RNASingleBulgeLoop.eps" llx=14 lly=14 urx=430 ury=269 rwi=3437 >FigureM19:.1Comparisonofe٠xperimentalandLcomputedTmforvarioussetsofRNgA >sequencescontainingonesinglebulgeloop.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M44-sՠy?>4.1.11alongbulgeloopeect>The=!longbulgeloops,lhthatisalltheadjacentunmatchedinternal= nucleotides,licanbe >takgenintoaccount.JH,butallthethermodynamicparametersarenotavailable.JHInsuch>aEcase,-theresultFisunpredictable,andallcasesFarepossible.hTheRNgAandDNA>thermodynamicmodelsaresimilar:>DNAduplexes:ModelfromJ٠ohnSantalucia,Jr.andDonaldHicks,2004Hh(long-bulge-loop@=U)J8=8:h:closingA-Tpenaltyl]Hs(single-bulge-loopFYl)PT=8:s:bulgeloopofn:t5+cs:closingA-TpenaltyMWhere: M:h:bulgeloopofn;accountsforthebulgeloopofnnucleotides.M:h:closingA-TpenaltyBaccountsforeachATbasepairadjacenttothelongbulgeloop.MExample:~HH0:荑OXGACGC @ .C-G","=80Sx:荑pGACGC @ vC-G!+D=Sxbulge-loop-of-3>RNAduplexes:ҙModelfromZhiJ٠ohmLu,iDouglasH.TurnerandDavidH.Math->ews,2006Hh(long-bulge-loop@=U)J8=8:h:initiationbulgeloopofn+c:hperAU=GUpenaltyQMWhere:M:h:initiationbulgeloopofn]׎accountsLfortheinitiationofthebulgeloopofnnu->cleotides.M:hperAU=GUpenaltyGaccountsforeachAs8U@orGUbasepairadjacenttothelong>bulgeloop.MExample:~HH0:荑OXAACGC @ .U-G","=8H0initiation-bulge-loop-of-3h\+c1H0per-As8U-penaltyM(ThesamecomputationisperformedforSx)MF٠orfurtherinformation,seethereferencedarticles.45.vy?_32gLˍ=ͤ ff͟fdmodel ffUlimits[ ffY2Article[ ff>ffOqfdͤ ffEfdsan04D ffEպDNgAP ffDSantaluciaandHicks(2004)1 ff ͟ ff% ff1Wmissingclosing  ffrAnnu.RevY.Bioph7ys.Biomol.Struct33:415-440͟ ff͟ ff% ff:3ATpenaltyǟ ffOz> ff͟ ff% ff<~nottested3 ffOz> ff͟ ff% ff,withe٠xperimental͟ ffOz> ff͟ ff% ffC9}results3 ffOz> ffffOqfdͤ ff0fdtur060 ffE=RNgA ff5ZLuetal(2006)L> ff͟ ff% ff<~nottested3 ff+;NucleicAcidsResearch34:4912-4924 ff͟ ff% ff,withe٠xperimental͟ ffOz> ff͟ ff% ffC9}results3 ffOz> ffffOq>4.1.12aInosinebaseseect>The|inosinebases(I)|aretakgenintoaccount,}Xbutallthethermodynamicparametersare >notuavailable.Invsuchacase,theresultisunpredictable,andallcasesarepossible,>sotheprogramquitwithawgarning.l-F٠ortheRNgAduplexes, onlythethermodynamic>parametersforIUbasepairsareavailableforthemoment.VThisprogramcomputes>theMYh7ybridisationenthalpgyandentropyfromtheelementaryparametersofeachCrick's8s>paircontainingtheinosinebase.\0h:patterncontaininginosinebasesAc={PD*:hCrick܊0&fspaircontaininginosinebasesMExamples:Oneinosinebase`HH0:荑OXAIC @OXTAG\!d=8H0:荑OXAI @OXTAΰd+cH0:荑OXIC @OXAGΰMExamples:T37wgoadjacentbasepairscontaininginosine썍HH0:荑OXGIAC @OXCAIGN&=8H0:荑OXGI @OXCAΰd+cH0:荑OXIA @OXAIΰ+H0:荑OXAC @OXIGΰM(ThesamecomputationisperformedforSx) MF٠orfurtherinformation,seethereferencedarticles.46/Ϡy?zggLˍ=ͤ ff͟fdmodel fflimits  ffArticleD+h ff>ff%ffdͤ ffEfdsan05D ffH2DNgA!㳟 ffIW37atkinsandSantalucia(2005)}j ff ͟ ff% ff,missingparameters͟ ff:Nucleicacidsresearch33:6258-6267͟ ff͟ ff% ff= fortandem ff%3 ff͟ ff% ff>basepairs ff%3 ff͟ ff% ff=containingoD ff%3 ff͟ ff% ff8TZinosinebases ff%3 ffff%ffdͤ ffZݟfdzno07Zܡ ffHyeRNgA"* ffWrightetal.(2007)*ޥ ff͟ ff% ff9MonlyIUbase ff#Biochemistry46:4625-4634յ ff͟ ff% ffI"apairs" ff%3 ffff%f]dۀ>FPSfile="images/DNAInosine.eps" llx=14 lly=14 urx=357 ury=239 rwi=3437 >Figurex20:Comparisonwofe٠xperimentalandcomputedTmforvarioussetsofDNgA >sequencescontaininginosine.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M470"y?hۀ>FPSfile="images/RNAInosine.eps" llx=14 lly=14 urx=424 ury=263 rwi=3437 >FigureM21:.1Comparisonofe٠xperimentalandLcomputedTmforvarioussetsofRNgA >sequencescontaininginosine.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M481Gy?>4.1.13aAzobenzeneseect>Thejtranskazobenzenes(X_T)Qandcisazobenzenes(X_C)PinDNgAduple٠xesarejtakgen >into~account.Bea٠wgare:bwhen}thenumberofcisazobenzenesincreasesinthese->quence,thepredictionsarelessaccurateandlessreliable.Hh:patterncontainingazobenzened=8:hCrick܊0&fspaircontainingazobenzene+adjacentbasepairsMExample:Iftheduple٠xis:>GCTX_CAGGC>CGATCCG$~HH0:荑OXGCTX_CAGGC @.CGATCCG<Fa=8H0perfectly-matching-sequence-1~+cH0azobenzeneeS+cH0perfectly-matching-sequence-2PfH0:荑OXGCTX_CAGGC @.CGATCCG<Fa=8H0:荑OXGCT @OXCGA\ +cH0:荑OXTX_CA @.AT"+Mh+H0:荑OXAGGC @OXTCCGNM(ThesamecomputationisperformedforSx) MF٠orfurtherinformation,seethereferencedarticles.b>=ͤ ff͟fdmodel ffdlimitse ffDArticleN ff>ff4fdͤ fffdasa05 ffDDNgAI ff?Asanumaetal.(2005)0 ff͟ ff% ff7lessreliableZ ff0fNucleicacidsSymposiumSeries49:35-36͟ ff͟ ff% ff6resultswhen4y ff4ß ff͟ ff% ff9thenumberq ff4ß ff͟ ff% ff,ofcisazobenzene͟ ff4ß ff͟ ff% ff=Sincreases՟ ff4ß ffff4492y?Ԫۀ>FPSfile="images/Azobenzene.eps" llx=14 lly=14 urx=353 ury=258 rwi=3437 >Figurex22:Comparisonwofe٠xperimentalandcomputedTmforvarioussetsofDNgA >sequencescontainingazobenzene.[Na X+]8=1M,[nucleicacid0 ]8=2c10^6 s M>4.1.14a2-Hydroxyadeninebaseseect>The3(2-h7ydroxyadeninebases(A*)inDNgA2duple٠xes3(aretakgenintoaccount,_butonly >in*'this*(twgodierentsequenceconte٠xts:m5'GA*C)3'and5'TA*A)3'.Theprogram>computessotheenthalpgyandtheentropyintwotimes:vrstitcomputestheenthalpy>andRentropgyQofthetwoCrick's8sQpairscontainingtheh7ydroxyadenineasifthebasepair>containingbSthebRh7ydroxyadeninewgasasimpleATbbasepair,andthenitcomputesthe>h7ydroxyadenineincrements.PǍHh:patterncontaininghydroxyadenineq=8"X :hCrick܊0&fspairwithA-Tbasepair%0D+c:h:hydroxyadenineincrementPȍMExamples'HH0:荑OXGA*C @ .CCGN&=8H0:荑OXGA @OXCTΰd+cH0:荑OXAC @OXCGΰ+cH0increment-for-GA*C/CCGM(ThesamecomputationisperformedforSx)503y?MF٠orfurtherinformation,seethereferencedarticles.V>=ͤ ff͟fdmodel ffx\%limits ڟ ffނArticleD+h ff>ff fdͤ ffEfdsug01D ff;TDNgAW  ffKa٠wgakamietal.(2001)%  ff ͟ ff% ff2onlyin5' ҟ fflNucleicacidsresearch29:3289-3296͟ ff͟ ff% ff3ճGA*C3' i ff w ff͟ ff% ff,and5'TA*A͟ ff w ff͟ ff% ff5conte٠xtsg ff w ffff D[ۀ>JPSfile="images/Hydroxyadenine.eps" llx=14 lly=14 urx=309 ury=240 rwi=3437 >Figurex23:Comparisonwofe٠xperimentalandcomputedTmforvarioussetsofDNgA >sequencescontainingh7ydroxyadenine.[Na X+]8=1M,[nucleicacid0 ]8=1c10^4 s M514y?>4.1.15aSingleLockgednucleicacideect>Thelockgednucleicacids(AL,GL,CL,TL)inDNgAduple٠xesaretakenintoaccount.>DNAduplexes: ModelfromMcTigueetal.,W2004 Theprogramcomputesthe >enthalpgyand~theentropy~intwo~times:<rstitcomputestheenthalpgyandentropgyof>the)6twgoCrick's8spairscontainingthelocked)7nucleicacidasifthelockednucleicacid>wgasasimplenucleicacid,andthenitcomputesthelockgednucleicacidincrementsfor>eachCrick's8sbasepaircontainingthelockgednucleicacid.Hh:patterncontainingLockedNucleicAcid=8"X :hCrick܊0&fspairwithoutLockedNucleicAcid^Φ+c"X ƒ:hincrementCrick܊0&fspairwithLockedNucleicAcidMExamples`HH0:荑OXGALC @ .CTGN&=8H0:荑OXGA @OXCTΰd+cH0:荑OXAC @OXCGΰu+cH0increment-for-GAL/CT`+H0increment-for-ALC/TGM(ThesamecomputationisperformedforSx)>DNAduplexes':KModelfromOwczarzyet(al.,p2011 Theprogramcomputesthe >enthalpgyandtheentropyfollowingthesamenearest-neighborformulaasforperfectly>matchingCrick's8spairs.MExamples`HH0:荑OXGALC @ .CTGN&=8H0:荑OXGAL @ .CT\ +cH0:荑OXALC @ .CG\MF٠orfurtherinformation,seethereferencedarticles.JgLˍ=ͤ ffmfdmodel ffjWlimits͟ ffȿArticle2" ff>ff̌gfdͤ fffdmct04 ff-نDNgA ffa XMcTgigueetal.(2004)e ff͟ ff&( ffJ?ٟ ffPs Biochemistry43:5388-5405͟ ffff̌gfdͤ ff͟fdogwc11 ff-نDNgA ff^/Owczarzyetal.(2011)H ff͟ ff&( ffJ?ٟ ffPs Biochemistry50:9352-9367͟ ffff̌g525@y?"X>MPSfile="images/LockedNucleicAcid.eps" llx=14 lly=14 urx=859 ury=606 rwi=3437 >Figurex24:Comparisonwofe٠xperimentalandcomputedTmforvarioussetsofDNgA >sequencescontainingsingleLockgedNucleicAcid.M[Na X+]'=1M,[nucleicacid0 ]'=5f>10^6 s M>4.1.16aConsecutigveLockednucleicacidseect>TheIVconsecutiv٠elockgedIUnucleicacids(AL,GL,CL,TL)I"inDNgAduple٠xesIVaretakgen >intoaccount.lTheprogramcomputestheenthalpgyandtheentropgyfollowingthesame>nearest-neighborformulaasforperfectlymatchingCrick's8spairs.MExamples`HH0:荑OXGALCLC @ CTGG'`1bh=8H0:荑OXGAL @ .CT\ +cH0:荑OXALCL @ TGN& +H0:荑OXCLC @ .GG\MF٠orfurtherinformation,seethereferencedarticles.2>=ͤ ffmfdmodel ffjWlimits͟ ffȿArticle2" ff>ff̌gfdͤ ff͟fdogwc11 ff-نDNgA ff^/Owczarzyetal.(2011)H ff͟ ff&( ffJ?ٟ ffPs Biochemistry50:9352-9367͟ ffff̌g536y?JX>UPSfile="images/TandemLockedNucleicAcids.eps" llx=14 lly=14 urx=1050 ury=606 rwi=3437 >Figureg25: qComparisongofe٠xperimentalandcomputedTmforvarioussetsofDNgAgse- >quencescontainingconsecutiv٠eLockgedNucleicAcids.H[Na X+]A=A1M,[nucleicacid0 ]A=>2c10^6 s M>4.1.17aConsecutigveLockednucleicacidswithasinglemismatcheect>TheMconsecutiv٠eNlockgednucleicacidswithasinglemismatch(AL,GL,CL,TL)in >DNgA~duple٠xes~aretakgenintoaccount.Theprogramcomputesthe~enthalpyandthe>entropgyCfollowingCthesamenearest-neighborformulaasforperfectlymatchingCrick's8s>pairs.MExamples`HH0:荑OXGALCLGLC @.CTTCG2L;=8H0:荑OXGAL @ .CT\ +cH0:荑OXALCL @ TTN& +H0:荑OXCLGL @ TCN$0H0:荑OXGLC @ .CG\MF٠orfurtherinformation,seethereferencedarticles.2>=ͤ ffmfdmodel ffjWlimits͟ ffȿArticle2" ff>ff̌gfdͤ ff͟fdogwc11 ff-نDNgA ff^/Owczarzyetal.(2011)H ff͟ ff&( ffJ?ٟ ffPs Biochemistry50:9352-9367͟ ffff̌g547ܠy?t~π>\PSfile="images/SingleMismatchLockedNucleicAcid.eps" llx=14 lly=14 urx=1051 ury=606 rwi=3437 >Figureg26: qComparisongofe٠xperimentalandcomputedTmforvarioussetsofDNgAgse- >quences"8containingconsecutiv٠e"9LockgedNucleicAcidsandasinglemismatch.V[Na X+] =>1M,[nucleicacid0 ]8=2c10^6 s M>4.2YThemeltingtemperaturȹe>Thenthemeltingtemperatureiscomputedbythefollowingformula:p?BSTml=`HӟЉf`0,S%+R|lnN(CY2.? zptmcm7mT=F\)Rc273:15 Y ~Eϯ8 ptmri8tETmD?| ptmr8tDinK(for[Na+)tD]=1M)ߍMInمcaseofselfcomplementaryلsequences,/ifthesequence(5'3')isasequence >ofBtypeBG(CNG)xCBandx>4,sthesequencemainlyturnsintohairpinloopsandthis>programwillcomputethemeltingtemperaturewiththisformula:C2oSTml=`HӟЉf` c SIc273:15~ETmDinKMMoreo٠ver,noioncorrectionwillbeappliedtothisformula.>4.3YCorrȹectionf3ortheconcentrationofnucleicacid>Fnisx1yinthecaseofself-complementarityoligonucleotides.IftheODNsarenotself->complementaryY,joFdis;4;ifbothstrandsarepresentinequivalentamount;andFdis1if>onestrandisine٠xcess(forinstanceinpcrexperiments).kAsamatteroffgacts,when>theׂoligonucleotidesarenotself-complementaryY,-bthe׃formulainthedenominatoris>Cmaxwf CWminN=2wBwhereCmax/iswAtheconcentrationofthestrandine٠xcessandCWmin>thetconcentrationsoftheotherstrand.tIfthee٠xcessissucient,thetotalconcentration>is%equivalent$totheconcentrationofthestrandine٠xcess.UTherefore,Cmifonestrand>isOine٠xcess,theactualOformulaiseectivelyCmaxhCWminN=2butifCmaxddCWmin,558y?>Cmax'o?CWminN=2isequivalenttothetotalconcentrationCT׺.x[IfCmaxWisclosetoCWminN, >CmaxcCWminN=2isequivalenttoCT=4,whichisthedefgaultcorrection.MFںis4bydefgaultbutnotethatmelE tingcandetectselfcomplementarysequences>forperfectlymatchingsequencesev٠enthoughthereis(are)danglingend(s).Inthis>case,the_-programwillautomaticallychangeFto1.Inadditiontothat,thecompu->tationtakgesanentropictermtocorrectforself-complementarityY. lIncaseofotherself>complementary_sequences^whichdoesn'tmatchperfetclyY,+theoption-selfmustbeused>toinformtheprogramoftheselfcomplementarityY.Rۀ>RPSfile="images/DNASelfComplementarity.eps" llx=14 lly=14 urx=479 ury=280 rwi=3437 >Figure.27:Comparisonofe٠xperimental.andcomputedTmforvarioussetsofDNgA.self>complementarysequences.[Na X+]8=1M,[nucleicacid0 ]=1c10^4 s M569Ny?zۀ>RPSfile="images/RNASelfComplementarity.eps" llx=14 lly=14 urx=488 ury=353 rwi=3437 >Figure:28:Comparisonofe٠xperimental: andcomputedTmforvarioussetsofRNgA9self >complementarysequences.[Na X+]8=1M,[nucleicacid0 ]=1c10^4 s M57:̈y?>4.4YCorrȹectionf3ortheconcentrationofcations>AfterStheSprogramcomputedthemeltingtemperaturefor[Na X+]=1,anioncorrection >wille5beappliedeitherdirectlyonthe5computedmeltingtemperatureoronthecom->putedentropgyY.xvInthelastcase,themeltingtemperatureiscomputedusingtherst>formulaMofNtheMeltingtemper٠aturGesection.W37emustenteratleastoneofthefollow->ing&ion'concentrations:3[Na X+],p[K8PX+ x=],[Tgris~+k]&or[Mg ПX2+]andsev٠eralioncorrectionsare>proposed(seethereferencetabletohav٠emoreinformation):>4.4.1\SodiumcorrectionsM !", cmsy10Wahs01SMX=8S=k[Na ]+d]=1M({+c0:847(N=$1)log+3[Na +]ެWWhereNisthelengthoftheduple٠x.MWkam71Tm8=Tm=k[Na ]+d]=1M({+c(7:953:06dGC ?)ln +3[Na +]WWheredGC ?isthefrequenceofGCbasepairsintheduple٠x.MWmargsc٠hdotTm8=Tm=k[Na ]+d]=1M({+c(8:752:83dGC ?)ln +3[Na +]ެWWheredGC ?isthefrequenceofGCbasepairsintheduple٠x.MWowc1904\Tm8=Tm=k[Na ]+d]=1M({+c(3:22dGC 6:39)ln +3[Na +]ެWWheredGC ?isthefrequenceofGCbasepairsintheduple٠x.MWowc2004l:荑z1vjxHf` (Tm==:荑~x1lxHf`5$ʟ (Tm=k[Na ]+d]=1M;'+c(3:85dGC 6:18):荑1xHf` (100000#-~ln +3[Na +]ԍWWheredGC ?isthefrequenceofGCbasepairsintheduple٠x.MWowc2104\Tm8=Tm=k[Na ]+d]=1M({+c(4:62dGC +4:52)ln +3[Na +]+ܟ0:985cln +3[(Na +)233]WWheredGC ?isthefrequenceofGCbasepairsintheduple٠x.58;2y?MWowc2204l:荑f1b35xHf` (Tm"*=:荑.15xHf`5$ʟ (Tm=k[Na ]+d]=1M[*+\(4:29\dGC73:95)2h䍍:荑n51b35xHf` (100000B܋ln2[Na +]܊+9:40:荑1xHf`# (1000000C{ln1[Na +]xWWheredGC ?isthefrequenceofGCbasepairsintheduple٠x.MWsan96 q12:5plog [Na +]MWsan04vSMX=8S=k[Na ]+d]=1M({+c0:368(N=$1)ln +3[Na +]ެWWhereNisthelengthoftheduple٠x.MWsc٠hlifTm8=Tm=k[Na ]+d]=1M({+c16:6log+3[Na +]ެMWtanna060SMX=8S=k[Na ]+d]=1M({c3:22(N=$1)g1ެWWhereNisthelengthoftheduple٠x.ۍkJg18=a1c+:荑b1xHf` (]uN=a18=0:07cln +3[Na +]+0:012(lnǧ[Mg П2+])2¬b18=0:013c(lnǧ[Mg П2+])2Witemtanna07 0SMX=8S=k[Na ]+d]=1M({c3:22(N=$1)g1WWhereNisthelengthoftheduple٠x.ۍkJg18=a1c+:荑b1xHf` (]uN=>a18=0:075cln +3[Na +]+0:012(lnǧ[Mg П2+])2¬b18=0:018c(lnǧ[Mg П2+])2MWwet91׹dTm8=Tm=k[Na ]+d]=1M({+c16:6plog:荑\^[Na X+]3xHf`3U (1+0:7[Na X+]F+3:8559<Ƞy?g=ͤ ff͟fdcorrection ffcontexts ffCKArticletyj ff>ffefdͤ ffٟfdahs01ء ffYDNgA! ff\vonAhsenetal,2001WV ff ͟ ff7J! ffYNa>0![ ffClinicalChemistryY,47,1956-1961.< ffffeͤ fffdkam71 ffYDNgA! ff(Frank-Kamenetskiietal.1971F ff ͟ ff7J! ffMo.Na>=0.069s ffڂBiopolymers10,2623-2624.I{ ff͟ ff7J! ffO.Na<=1.02 s ff2b ffffeͤ ffЦfdmarschdotХ ffYDNgA! ffMarmur,J.,andDotyY,P.(1962)D ff͟ ff7J! ffMo.Na>=0.069s ffJ.Mol.Biol.5,109-118.QG ff͟ ff7J! ffO.Na<=1.02 s ffdBlakgeandDelcourt.(1998)NucleicAcidsRes.26,3323-3332͟ ff͟ ff7J! ffk1 ffandcorrigendum._V ffffeͤ ff pfdowc1904 p ffYDNgA! ffOwczarzyetal.,2004XR ff͟ ff7J! ffYNa>0![ ffٹBiochemistryY,43,3537-3554.H營 ffffeͤ ff pfdowc2004 p ffYDNgA! ffEOwczarzyetal.,2004WtR ff͟ ff7J! ffYNa>0![ ffyBiochemistryY,43,3537-3554.G ffffeͤ ff pfdowc2104 p ffYDNgA! ffEOwczarzyetal.,2004WtR ff͟ ff7J! ffYNa>0![ ffyBiochemistryY,43,3537-3554.G ffffeͤ ff ]efdogwc2204 ffYʺDNgA! ffEOwczarzyetal.,2004WtR ff͟ ff7J! ffYNa>0![ ffyBiochemistryY,43,3537-3554.G ffffeͤ ff ]efdogwc2204 ffYʺDNgA! ffEOwczarzyetal.,2004WtR ff͟ ff7J! ffYNa>0![ ffٹBiochemistryY,43,3537-3554.H營 ffffeͤ ffٟfdsan96ء ffYDNgA! ff6SantaLuciaetal.(1996)Td ff͟ ff7J! ffRo.Na>=0.1s ffOBiochemistry35:3555-3562H# ffffeͤ ffٟfdsan04ء ffYDNgA! ff6SantaluciaandHicks(2004)Je ff͟ ff7J! ffO.Na>=0.05 s ffdAnnu.RevY.Bioph7ys.Biomol.Struct33:415-440! ff͟ ff7J! ffRo.Na<=1.1s ffJohnSantalucia,Jrs8.,1998PW ff͟ ff7J! ffk1 ffmProc.Natl.Acad.Sci.USA,95,1460-1465+ ff͟ ff7J! ffC|oligonucleotides 5Ÿ ff2b ff͟ ff7J! ff=inferiorto16bases͟ ff2b ffffeͤ fffdschlif ffYDNgA! ffȻSchildkraut,C.,andLifson,S.(1965)7# ff͟ ff7J! ffO.Na>=0.07 s ffBiopolymers3,195-208.Q0{ ff͟ ff7J! ffO.Na<=0.12 s ff2b ffffeͤ ff Нfdtanna06 ffYDNgA! ffT37anetal.2006,d S ff͟ ff7J! ffMo.Na>=0.001s ffBBioph7ysicalJournal,90,1175-1190.:p ff͟ ff7J! ffV/.Na<=1Ks ff2b ffffeͤ ff k}fdtanna07 k| ffY2RNgA!x ffiT37anetal,2007e ff͟ ff7J! ffMo.Na>=0.003s ffBBioph7ysicalJournal,92,3615-3632.:p ff͟ ff7J! ffV/.Na<=1Ks ff2b ffffeͤ ff&]fdwet91&\ ffLRNgA,DNA̟ ffW37etmur1991gG ff͟ ff7J! ffEBcandRNgA/DNA ^ ff>wCriticalreviewsinbiochemistryandmolecular%l ff͟ ff7J! ffYNa>0![ ffcJbiologyY,26,227-259Y ffffe60=}y?>4.4.2\MagnesiumcorrectionsMWowcmg08<:荑j 1X35xHf`(x (TmĖ[Mg П]2+ D]Ĉ=:荑@1۟xHf`5$ʟ (Tm=k[Na ]+d]=1M: ,+Tab(lnǧ[Mg П2+])+dGC ?(c+dln i/[Mg П2+])+:荑i1xHf`.Sğ (2(N٘bpc1)!ߌ(ec+fR0ln [Mg П2+]+g(lnǧ[Mg П2+])233])WWhere&dGC efisthe'frequenceofGCbasepairsintheduple٠x. Nbpisthenumber Wofbasepairsanda,b,c,d,e,f,gx٠edto:Wa=3.92x10^5Wb=9.11x10^6Wc=6.26x10^5Wd=1.42c10^5We=4.82x10^4Wf=5.25x10^4Wg=8.31x10^5 .MWtanmg060SMX=8S=k[Na ]+d]=1M({c3:22(N=$1)g2ެWWhereNisthelengthoftheduple٠x.ۍg28=a2c+:荑4#b2xHf`:ȟ ((N٘)02p)a28=0:02cln +3[Mg П2+]+0:0068(lnǧ[Mg П2+])2b28=1:18cln +3[Mg П2+]+0:344(lnǧ[Mg П2+])2Witemtanmg070SMX=8S=k[Na ]+d]=1M({c3:22(N=$1)g2ެWWhereNisthelengthoftheduple٠x.ۍg28=a2c+:荑4#b2xHf`:ȟ ((N٘)02!3a28=:荑l0:6lxHf`0 (N+c0:025ln +3[Mg П2+]+0:0068(lnǧ[Mg П2+])2=b28=ln [Mg П2+:|+c0:38(lnǧ[Mg П2+])261>y?4=ͤ ff͟fdcorrection ffelimits0 ffdArticle?ճ ff>ffۺfdͤ ff…fdoxcmg08„ ffM^DNgAzٟ ffOwczarzyetal.,2008$ ff ͟ ff7J! ff=Mg>=0.0005͟ ffBiochemistryY,47,5336-5353.П ff͟ ff7J! ffE0Mg<=0.6 L͟ ff ffffۺfdͤ ff %fdtanmg06 % ffM^DNgAzٟ ff6T37anetal.20060 ff͟ ff7J! ff=Mg>=0.0001͟ ff~[Bioph7ysicalJournal,90,1175-1190.͟ ff͟ ff7J! ffHMg<=1 ͟ ff ff͟ ff7J! ffE9oligomer~ ff ff͟ ff7J! ffKHlength ff ff͟ ff7J! ffBsuperiorto . ff ff͟ ff7J! ff@kp6basepairs ff ffffۺfdͤ ff fdtanmg07 졄 ffMRNgAA ffT37anetal,20070h ff͟ ff7J! ffE0Mg>=0.1 L͟ ff~[Bioph7ysicalJournal,92,3615-3632.͟ ff͟ ff7J! ffE0Mg<=0.3 L͟ ff ffffۺO>4.4.3\MixedNaMgcorrectionsMWowcmix08{:荑j 1X35xHf`(x (TmĖ[Mg П]2+ D]Ĉ=:荑@1۟xHf`5$ʟ (Tm=k[Na ]+d]=1M: ,+Tab(lnǧ[Mg П2+])+dGC ?(c+dln i/[Mg П2+])+:荑i1xHf`.Sğ (2(N٘bpc1)/(ec+fR0ln [Mg П2+]+g(lnǧ[Mg П2+])233])#WWhere&dGC efisthe'frequenceofGCbasepairsintheduple٠x. Nbpisthenumber Wofbasepairs.b,c,e,farex٠edasinthemagnesiumcorrectionowcmg08.棍ja8=3:92c105 (0:8430:352[MonП+#]0:5 ln7[MonП+])id=81:42c105 (1:2794:03103 ln7[MonП+#]8:03103 ln[MonП+#]233)#v2g8=8:31c105 (0:4860:258pln[MonП+#]+5:25103 ln7[MonП+]3OMWtanmix07pm!SMX=8S=k[Na ]+d]=1M({c3:22((N=$1)(x1g1+x2g2)+g12))OWWhereNisthelengthoftheduple٠x.c$Rg128=0:6cx1x2ln +3[Na +]ln ^f[(`ڕ133Љf`x1 1)Na |X+Li]!f`J} (!lNWSeewhatisg1andg2inthesodiumcorrectionstanna06andtanna07(g1)andWmagnesium|correctionstanmg06|andtanmg07(g2).F٠ormularepresentingtheWfractionalcontributionofNa+ions.<rx18=:荑RY[Na X+]lxHf` (Na X+Li+c(`338:132:433Љf`Y` |N)(5:2ln +3[Na X+])MgG\X2+:|) WF٠ormularepresentingthefractionalcontributionofMg2+ions.ߦ6x28=1cx162?*y?_32gLˍ=ͤ ff͟fdcorrection ff{limits E ff4Article?ճ ff>ff.fdͤ ff^fdoxcmix08 ffY.DNgA!t ffnOwczarzyetal.,2008$ ff ͟ ff7J! ffJ"Mg>=0.00054g ffb0BiochemistryY,47,5336-5353.П ff͟ ff7J! ffQ"Mg<=0.6g ff.w ff͟ ff7J! ffDBoNa+K+Tgris/2>0 ^ ff.w ffff.fdͤ fffdtanmix07 ffY.DNgA!t ffRT37anetal,20070h ff͟ ff7J! ffQFandRNgA ff+,Bioph7ysicalJournal,92,3615-3632.͟ ff͟ ff7J! ffQ"Mg>=0.1g ff.w ff͟ ff7J! ffQ"Mg<=0.3g ff.w ff͟ ff7J! ff=Na+K+Tgris/2>=0.1͟ ff.w ff͟ ff7J! ff=Na+K+Tgris/2<=0.3͟ ff.w ffff.MIftheuserdoesn'tenteran٠yioncorrection,1thealgorithmfromOwczarzyetal. >(2008)willbeusedbydefgault:[MonП+#]8=[Na +]c+[k+ ?]+[Tgris~+k]>Wheres[Tgris~+k]isequaltohalfofrtotaltrisbuerconcentration.(intheoption-t,itis>theTgrisbuerconcentrationwhichisentered).MWif[MonПX+#]=0,adefgaultsodiumcorrectionwillbeused.MWifu[Mg ПX2+]^033:5v/[MonПX+#]<0.22,Sadefgaultsodiumcorrectionisused.7Mono٠valentWioninuenceisdominant,divalentcationscanbedisre٠g7arded.MWif[Mg ПX2+]^033:5/[MonПX+#]>=0.22and[Mg ПX2+]^033:5/[MonПX+#]<6,adefgaultmix٠edNaWMgJcorrectionIisused.W37ecanhav٠eacompetitiv٠eDNgA)orRNA)bindingbetweenWmono٠valentanddivalentcations.MWif*[Mg ПX2+]^033:5*/[MonПX+#]>=6,Umadefgaultmagnesiumcorrectionisused.DivalentWcationinuenceisdominant,mono٠valentcationscanbedisreg7arded.MMoreo٠ver, if|theuserwgantstouseasodiumcorrectionbutalsoentersapotas->sium,tTgrisCbuerand/oraCmagnesiumconcentration,asodiumequivalentCconcentra->tionGwhichGtakgesintoaccounttheotherionconcentrationsiscomputedbeforeapplying>the}sodiumcorrection.Sev٠eralsodiumequivalence|readytouseareproposedbythis>program:MWahs01ڍ{A[NaEq+]8=[Na +]c+[K8P+ x=]+:荑[Tgris~+k]xHf` ( FN2 +3:79iq icE[P [Mg ПX2+][dNTP]ЍMWmit96h[NaEq+]8=[Na +]c+[K8P+ x=]+:荑[Tgris~+k]xHf` ( FN2 +4iq icE[P [Mg ПX2+][dNTP]63@ Ѡy?MWpe7y00 }A[NaEq+]8=[Na +]c+[K8P+ x=]+:荑[Tgris~+k]xHf` ( FN2 +3:3iq icE[P [Mg ПX2+][dNTP]ЍMF٠orfurtherinformation,seethereferencedarticles:o ѳ4=ͤ ff͟fdcorrection ff{limits͟ ffюArticleS  ff>ff|֩fdͤ ffk}fdahs01k| ff>DNgA ffvonAhsenetal.20015? ff ͟ ff7J! ff[a  ffw!ClinicalChemistryY,47,1956-1961.> ffff|֦ͤ fffdmit96 ff>DNgA ffMitsuhashi.etal,19963„ ff ͟ ff7J! ff[a  ff}J.Clin.Lab.Anal,10,277-284.!x ffff|֦ͤ fffdpe٠y00 ff>DNgA ffU^Pe٠yret,2000H ff ͟ ff7J! ff[a  ffa4.5YCorrȹectionf3ortheconcentrationofdenaturingagents>melE tingI#isI"currentlyaccuratewhentheh7ybridisationisperformedatpHH7  1,{kbut >sometemperaturecorrectionsfortheformamideandDMSOconcentrationse٠xistsand>can\be\applied. Howev٠er,cthesecorrections\areroughapproximationsandresultsaccu->rac٠ymaybelost.>4.5.1\DMSOcorrections,DMSOin%MWahs01Tm8=Tm(DM_SxO=0)c0:75DMSxOMWcul76,Tm8=Tm(DM_SxO=0)c0:5DMSxOMWesc80,Tm8=Tm(DM_SxO=0)c0:675DMSxOMWmus81,Tm8=Tm(DM_SxO=0)c0:6DMSxOMF٠orfurtherinformation,seethereferencedarticles:64Ay?e=ͤ ff͟fdcorrection fflimits[ ff gArticle?q۟ ff>ff(kfdͤ ffk}fdahs01k| ffW4EDNgAP ffqvonAhsenetal.2001"6 ff ͟ ff7J! ffNnottested3 ffClinicalChemistryY,47,1956-1961.m ff͟ ff7J! ff=withe٠xperimental͟ ff(8 ff͟ ff7J! ffU5valuesQڟ ff(8 ffff(kfdͤ fffdcul76 ffW4EDNgAP ffdCullenetal.,1976)Z؟ ff͟ ff7J! ffNnottested3 ffy&3,49-62.<> ff͟ ff7J! ff=withe٠xperimental͟ ff(8 ff͟ ff7J! ffU5valuesQڟ ff(8 ffff(kfdͤ ffBfdesc80B ffW4EDNgAP ffEscaraetal.,1980)]g ff͟ ff7J! ffNnottested3 ff&19,1315-1327./ ff͟ ff7J! ff=withe٠xperimental͟ ff(8 ff͟ ff7J! ffU5valuesQڟ ff(8 ffff(kfdͤ ffOUfdmus80 ffW4EDNgAP ff1Musielskietal.,1981"  ff͟ ff7J! ffNnottested3 ffYZallgMicrobiol1981;21,447-456.͟ ff͟ ff7J! ff=withe٠xperimental͟ ff(8 ff͟ ff7J! ffU5valuesQڟ ff(8 ffff(k>4.5.2\formamidecorrectionsMWbla96qTm8=Tm(f5or:mamide=0)c+(0:453dGC 2:88)for:mamideWWheredGC uͺisthefrequenceofGCtbasepairsinthesequence.DCformamideisin Wmol/LMWlincorrYTm8=Tm(f5or:mamide=0)c0:65for:mamideWWhereformamideisin%.MF٠orfurtherinformation,seethereferencedarticles:65B&`y?32gLˍ=ͤ ff͟fdcorrection ffLlimits"h ffzlArticleBzȟ ff>ff7]fdͤ fffdbla96 ff[кDNgA# ffBlakgeandDelcourt,1996a ff ͟ ff7J! ffRynottested  ff6Vol.24,No.112095-21036 ff͟ ff7J! ffBwithe٠xperimental /X ff7c* ff͟ ff7J! ffY values!f ff7c* ff͟ ff7J! ff=formamideinmol/L͟ ff7c* ffff7]fdͤ ffPfdlincorrP ff[DNgA# ff4.6YLongsequences>ItzSisimportantzRtorealisethatthenearest-neighborapproachhasbeenestablishedon >smallioligonucleotides.!ThereforetheiuseofmelE tinginthenon-approximativ٠emode>is:reallyaccurateonly9forrelativ٠elyshortsequences(Althoughifthesequencesare>twgoshort,&let's8s say<6bp,theinuenceof e٠xtremitiesbecomestooimportantand>theFwreliabilitydecreasesFvalot).lF٠orlongsequencesanapproximativ٠emodehasbeen>designed.Thisjmodeiislaunchedifthesequencelengthishigherthanthevaluegiv٠en>bytheoption-T(thedefgaultthresholdis60bp).MThemeltingtemperaturecanbecomputedbyoneofthefollowingformulas:MWahs01?gTm8=80:4c+0:345%GC+log+3[Na +](17:00:135%GCxP):荑550xHf` ( sizes(MWc٠he93?VTm8=69:3c+0:41%GC:荑650xHf` ( sizes(MWc٠he93corrVTm8=69:3c+0:41%GC:荑535xHf` ( sizeMWmargsc٠hdot?@Tm8=81:5c+16:6log+3[Na +]+0:41%GC:荑675xHf` ( sizes(MWowe69pDTm8=87:16c+0:345%GC+log+3[Na +](20:170:066%GCxP)66C0gy?MWsan98?@Tm8=77:1c+11:7log+3[Na +]+0:41%GC:荑528xHf` ( sizes(MWwetdna91׹e?Tm8=81:5c+16:6plog:荑\^[Na X+]3xHf`3U (1+0:7[Na X+]F+0:41%GC:荑500xHf` ( size-~%M_ismatc٠hing#ЍMWwetrna91kCTm8=78c+16:6plog:荑\^[Na X+]3xHf`3U (1+0:7[Na X+]F+0:7%GC:荑500xHf` ( size-~%M_ismatc٠hingMWwetdnarna91kCTm8=67c+16:6plog:荑\^[Na X+]3xHf`3U (1+0:7[Na X+]F+0:8%GC:荑500xHf` ( size-~%M_ismatc٠hingMF٠orfurtherinformation,seethereferencedarticles:ۀ>PPSfile="images/DNAApproximativeMode.eps" llx=14 lly=14 urx=436 ury=260 rwi=3437 >Figurex29:Comparisonwofe٠xperimentalandcomputedTmforvarioussetsofDNgA >approximativ٠eformulas.[Na X+]8=1M67D=y?Cۀ>PPSfile="images/RNAApproximativeMode.eps" llx=14 lly=14 urx=314 ury=224 rwi=3437 >FigureM30:.1Comparisonofe٠xperimentalandLcomputedTmforvarioussetsofRNgA >approximativ٠eformulas.[Na X+]8=1M xۀ>SPSfile="images/DNARNAApproximativeMode.eps" llx=14 lly=14 urx=363 ury=239 rwi=3437 >Figure31: :Comparisonofe٠xperimentalandcomputedTmforvarioussetsof >DNgARNAapproximativ٠eformulas.[Na X+]8=1M,[nucleicacid0 ]8=4c10^4 s M68ECy?f=ͤ fffdformula fffKlimitsȟ ffRArticleJ ff>ff1 fdͤ fffdahs01 ffTzDNgA ffvonAhsenetal.2001,ϟ ff ͟ ff?? ffEOnomismatch͟ ffpClinicalChemistryY,47,1956-1961.JA ffff1 ͤ ffUfdche93T ffTzDNgA ff/Marmuretal.,19620ߟ ff ͟ ff?? ffEOnomismatch͟ ff JournalofmolecularbiologyY,5,109-118.͟ ff͟ ff?? ffT1Na=0XC ffbFChesterNetal.1993.% ff͟ ff?? ffGUMg=0.0015ӟ ffAnalyticalBiochemistryY,209,284-290. f ff͟ ff?? ffKTgris=0.01 | ff0ւ ff͟ ff?? ffP*K=0.05P ff0ւ ffff1 ͤ ff fdche93corr ffTzDNgA ff/Marmuretal.,19620ߟ ff͟ ff?? ffEOnomismatch͟ ff JournalofmolecularbiologyY,5,109-118.͟ ff͟ ff?? ffT1Na=0XC ffbFChesterNetal.1993.% ff͟ ff?? ffGUMg=0.0015ӟ ffAnalyticalBiochemistryY,209,284-290. f ff͟ ff?? ffKTgris=0.01 | ffNicolasVonAhsenetal.2001ԟ ff͟ ff?? ffP*K=0.05P ffpClinicalChemistryY,47,1956-1961.JA ffff1 ͤ ff ˊfdmarschdot ˉ ffTzDNgA ffW37etmur,1991=ü ff͟ ff?? ffEOnomismatch͟ ffICriticalreviewsinbiochemistry ff͟ ff?? ff~ȟ ff/andmolecularbiologyY,26,227-259w ff͟ ff?? ff~ȟ ff/Marmuretal.,19620ߟ ff͟ ff?? ff~ȟ ff JournalofmolecularbiologyY,5,109-118.͟ ff͟ ff?? ff~ȟ ffK:Chesteretal.,19932  ff͟ ff?? ff~ȟ ffAnalyticalBiochemistryY,209,284-290. f ff͟ ff?? ff~ȟ ffSchildkrautetal.,1965*F` ff͟ ff?? ff~ȟ ffIBiopolymers,3,95-110.(  ff͟ ff?? ff~ȟ ff#W37ahletal.,19876T ff͟ ff?? ff~ȟ ffMethodsEnzymol;152:399-407.Lȟ ff͟ ff?? ff~ȟ ffBrittenetal.,19744 ff͟ ff?? ff~ȟ ffIMethodsEnzymol;29:363-418. ȟ ff͟ ff?? ff~ȟ ffrHalletal.,19808D ff͟ ff?? ff~ȟ ffxJMolEvol;16:95-110.*:ԟ ffff1 ͤ ffk}fdowe69k| ffTzDNgA ffOwenetal.,19695cß ff͟ ff?? ffEOnomismatch͟ fffBiopolymers,7:503-16.)( ff͟ ff?? ff~ȟ ff/Frank-Kamenetskii,1971& ff͟ ff?? ff~ȟ ffGBiopolymers;10:2623-4.& ff͟ ff?? ff~ȟ ffqBlakge,1996@C ff͟ ff?? ff~ȟ ff=4Enc٠yclopediaofmolecularbiologyand  ff͟ ff?? ff~ȟ ffA molecularmedicine,Vol.2.,:1-19.ޟ ff͟ ff?? ff~ȟ ff4*Blakgeetal.,19986 ff͟ ff?? ff~ȟ ff! NucleicAcidsRes;26:3323-32.ܟ ffff1 ͤ fffdsan98 ffTzDNgA ffrSantalucia,19987xC ff͟ ff?? ffEOnomismatch͟ ff~qProcNaclAcadSciUSA&AC ff͟ ff?? ff~ȟ ff95,1460-1465.:bn ff͟ ff?? ff~ȟ ffvonAhsenetal.2001,+ϟ ff͟ ff?? ff~ȟ ffpClinicalChemistryY,47,1956-1961.JA ffff1 ͤ ff /Yfdwetdna91 ffTzDNgA ffW37etmur,1991,< ff͟ ff?? ff~ȟ ffICriticalreviewsinbiochemistry ff͟ ff?? ff~ȟ ff/andmolecularbiologyY,26,227-259w ffff1 ͤ ff fdwetrna91 ffTRNgA_ ffW37etmur,1991,< ff͟ ff?? ff~ȟ ffICriticalreviewsinbiochemistry ff͟ ff?? ff~ȟ ff/andmolecularbiologyY,26,227-259w ffff1 ͤ ff͟fdwetdnarna91 ffHcDNgA/RNA  ffW37etmur,1991,< ff͟ ff?? ff~ȟ ffICriticalreviewsinbiochemistry ff͟ ff?? ff~ȟ ff/andmolecularbiologyY,26,227-259w ffff1 69FFYy?>ReferencesYC[1]SH.TB.Alla٠wiandJ.SantaLucia.$ThermodynamicsandNMRofinternalG-Tmis- SmatchesinDNgA.Bioc٠hemistry,36:1058110594,1997.􍍍C[2]SH.TB.Alla٠wiandJ.SantaLucia.}NearestneighborthermodynamicsofinternalSA.C^Jmismatches^inDNgA:sequencedependenceandpH^Ieects.aBioc٠hemistry,S37:94359444,1998.C[3]SH.TB.YAlla٠wiYandJ.SantaLucia.FNearestneighborthermodynamicsparametersforSinternalG.AmismatchesinDNgA.Bioc٠hemistry,37:21702179,1998.C[4]SH.TB.NAlla٠wiOandJ.SantaLucia.ThermodynamicsofinternalC.T3mismatchesinSDNgA.Bioc٠hemistry,26:26942701,1998.C[5]SHirogyuki`Asanuma,%DaijiroMatsunag7a,and_MakgotoKgomiyama.Clear-cutphoto-Sre٠gulation4[10]SJoshuaNBlose,M.NMichelleL.Manni,KellyA.NKlapec,YukikgoStranger-Jones,SAllisonC.Zyra,VasiliySim,ChadA.Grith,JasonD.Long,andMartinJ.SSerra.Non-nearest-neighbordependenceofstabilityforRNgAbulgeloopsbasedSon(thecomplete'setofGroupIsinglenucleotidebulgeloops.PBioc٠hemistry,S46:1512315135,2007.>[11]SS.?Bommarito,7 N.Pe٠yret,7and>J.SantaLucia.ThermodynamicparametersforSDNgAsequenceswithdanglingends.NucleicAcidsRes,28:19291934,2000.>[12]SK.J.KBreslauer,}R.Frank,}H.KBlckger,andKMark٠yKL.A.#EPredictingDNgAJduplexSstabilityfromthebasesequence.ProcNatlAcadSciUSA,83:37463750,1986.>[13]SRJ_Britten,DEGraham,and`BRNeufeld.eAnalysisofrepeatingDNgA[sequencesSbyreassociation.MethodsEnzymol,29:363418,1974.>[14]SN.Case٠yY,WJ.andDavidson. oRatesofformationandthermalstabilitiesofSRNgA:DNAandDNA:DNAduple٠xesathighconcentrationsofformamide.Nu-ScleicacidsrGesearc٠h,4:15391532,1977.70G_$y?>[15]SJonathan'L.Chen,RAbig7aelL.Dishler,ScottD.KennedyY,SIlyasYs8ildirim,BiaoLiu, SDouglasH.Turner,andMartinJ.Serra.TLestingthenearestneighbormodelforScanonicalRNgAbasepairs:RevisionofGUparameters.LBioc٠hemistry,51:3508S3522,2012.>[16]SN@Chesterand@DRMarshak./dimeth7ylsulfoxide-mediatedprimertmreductionS:!amethodforanalyzingtheroleofrenaturationtemperatureinthepolymeraseSchainreaction.AnalyticalBioc٠hemistry,209:284290,1993.>[17]SBriCullenandiMdBick.iThermaldenaturationofDNgAifrombromodeoxyuridineSsubstituedcells.NucleicacidsrGesearc٠h,3:4962,1976.>[18]SAmberR.DavisandBrentM.Znoskgo.ThermodynamiccharacterizationofsingleSmismatches/foundinnaturallyoccurringRNgA.1Bioc٠hemistry,z46:1342513436,S2007.>[19]SAmberR.~DavisandBrentM.Znoskgo.[0Thermodynamiccharacterizationofnat-SurallyIoccurringRNgA[20]SJFUEscaraandVJrHutton.$EThermalstabilityandrenaturationofDNgAJindimeth7ylSsulfoxidesolutions:$accelerationFoftherenaturationrate.gGBiopolymergs,W19:1315S1327,1980.>[21]SM.D.Frank-Kamenetskii.r*SimplicationoftheempiricalrelationshipbetweenSmeltingjtemperatureofDNgA,itsGCjcontentandconcentrationofsodiumionsinSsolution.Biopolymergs,10:26232624,1971.>[22]SS.M./Freier,[R.Kierzek,J.A.Jae٠ger,[N.Sugimoto,M.H.Caruthers,TB.Neilson,SandD.H.Turners8.Bioc٠hemistry,83:93739377,1986.>[23]STJHall,JWGrula,EHDavidson,andRJBritten.2Evolutionofseaurchinnon-Srepetitiv٠eDNgA.JMolEvol,16:95110,1980.>[24]SJR9Hutton.Renaturationkineticsand8thermalstabilityofDNgA'inaqueoussolu-Stionsofformamideandurea.NucleicacidsrGesearc٠h,4:35373555,1977.>[25]SJunjiqKa٠wgakami,HiroyukiKamiya,KyohkoYasuda,HiroyoshiFujiki,HiroshiSKasai,[2and)NaokiSugimoto.ZThermodynamicstabilityofbase(pairsbetweenS2-h7ydroxyadeninexandincomingnucleotidesasx adeterminantofnucleotidein-Scorporation3Nspecicity3Oduringreplication.kNucleicacidsrGesearc٠h,B29:32893296,S2001.>[26]SElzbieta!YKierzek,IDavid!ZH.Mathews,AnnaCiesielska,Douglas!ZH.Turner,andSRyszardrKierzek.|NearestneighborparametersrforW37atsonCrickcomplementarySheteroduple٠xesformed~between2-O-meth7ylRNgA_andRNA`oligonucleotides.PNu-ScleicacidsrGesearc٠h,34:36093614,2006.>[27]SZhiJohnLu, DouglasH.Turner, andDavidH.Mathews.ϯAsetofnearestneigh-SborqparametersqforpredictingtheenthalpgychangeofRNgAqDsecondarystructureSformation.NucleicAcidsResearGc٠h,34:49124924,2006.71Hly?>[28]SBrodaGMagdalena,ElbietaHKierzek,ZoaGdaniec,T37adeuszHK٠ulinski,and SRyszardXKierzek.wThermodynamicYstabilityofRNgA2structuresformedbyCNGStrinucleotide>repeats.=implicationforpredictionofRNgA5structure. _Bioc٠hemistry,S44:1087310882,2005.>[29]SJ.MarmurandP.DotyY.Determinationofthebasecompositionofdeoxyribonu-ScleicHacidfromitsthermaldenaturationtemperature. 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SeetheleChangeLogforthe>changesofthev٠ersions4andmorerecent.75;y8PKEϯ8 ptmri8tD?| ptmr8tA&ectt0800?qL ectt1000>+Vz ptmbi8t=, ptmb8t<ϯ8 ptmri8t; ptmrc8t2Cq zptmcm7v1ƛ zptmcm7y0ƛff zptmcm7y/ƛ zptmcm7y.? zptmcm7m-?ff zptmcm7m,? zptmcm7m+޾V zptmcm7t*޾Vff zptmcm7t)޾V zptmcm7t(, ptmb8t',ff ptmb8t%D7` ectt1200?| ptmr8tG ptmrc8t?|G ptmr8t?| ptmr8t !", cmsy10MELTING5.2.0/doc/melting.10000644000175000017500000010764412371207646014362 0ustar marinemarine.\" MAN PAGE COMMENTS to .\" .\" Nicolas Le Novère and Marine Dumousseau .\" EMBL-EBI, Wellcome-Trust Genome Campus .\" Hinxton Cambridge, CB10 1SD, UK .\" lenov@ebi.ac.uk .\" .\" This program is free software; you can redistribute it and/or modify .\" it under the terms of the GNU General Public License as published by .\" the Free Software Foundation; either version 2 of the License, or .\" (at your option) any later version. .\" .\" This program is distributed in the hope that it will be useful, .\" but WITHOUT ANY WARRANTY; without even the implied warranty of .\" MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the .\" GNU General Public License for more details. .\" .\" You should have received a copy of the GNU General Public License .\" along with this program; if not, write to the Free Software .\" Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA .\" .TH MELTING 1 "2009 July 13" "Debian GNU/Linux" "Melting user-guide" .SH NAME melting \- nearest-neighbor computation of nucleic acid hybridation .SH SYNOPSIS .B melting [\fIoptions\fR] .SH DESCRIPTION .B Melting computes, for a nucleic acid duplex, the enthalpy and the entropy of the helix-coil transition, and then its melting temperature. Four types of hybridisation are possible: DNA/DNA, DNA/RNA, RNA/RNA and 2-O-Methyl RNA/RNA. The program uses the method of nearest-neighbors. The set of thermodynamic parameters can be easely changed, for instance following an experimental breakthrough. Melting is a free program in both sense of the term. It comes with no cost and it is open-source. In addition it is coded in Java (1.5) and can be compiled on any operating system. .SH OPTIONS The options are treated sequentially. If there is a conflict between the value of two options, the latter normally erases the former. .SS Information about .B Melting .TP .BI "\-h" Displays a short help and quit. .TP .BI "\-L" Prints the legal informations and quit. .TP .BI "\-V" Displays the version number and quit. .TP .BI "\-p" Return the directory supposed to contain the sets of calorimetric parameters and quit. If the environment variable NN\_PATH is set, it is returned. Otherwise, the value defined by default during the compilation is returned. .SS Mandatory options .TP .BI "\-S" "sequence" Sequence of one strand of the nucleic acid duplex, entered 5' to 3'. IMPORTANT: Uridine and thymidine are not considered as identical. The bases can be upper or lowercase. .TP .BI "\-C" "sequence" Enters the complementary sequence, from 3' to 5'. This option is mandatory if there are mismatches, inosine(s) or hydroxyadenine(s) between the two strands. If it is not used, the program will compute it as the complement of the sequence entered with the option .B \-S In case of self complementary sequences, the programm can automatically detect the symmetry and deduce the complementary even though there is (are) dangling end(s) and it is not necessary to write the complementary sequence with the option .B \-C IMPORTANT: Uridine and thymidine are not considered as identical. The bases can be upper or lowercase. .TP .BI "\-E" "ion1_name=x.xxe-xx:ion2_name=x.xxe-xx:agent1_name=x.xxe-xx..." Enters the different ion (Na, Mg, Tris, K) or agent (dNTP, DMSO, formamide) concentrations. The effect of ions and denaturing agents on thermodynamic stability of nucleic acid duplexes is complex, and the correcting functions are at best rough approximations. All the concentrations must be positive numeric values and in M. There are some exceptions for the DMSO concentrations (in percent) and the formamide concentrations (in percent or M depending on the used correction method). Be aware, the [Tris+] is about half of the total tris buffer concentration. At least one cation concentration is mandatory, the other agents are optional. See the documentation for the concentration limits. It depends on the used correction. .TP .BI "\-P" "x.xxe-xx" Concentration of the nucleic acid strand in excess. It must be a strict positive numeric value and it is mandatory. The oligomer concentration is in M. .TP .BI "\-H" "hybridization_type" Specifies the hybridisation type. Moreover this parameter determines the nature of the sequences entered by the user. Possible values are : dnadna : .br DNA sequence (option .B \-S ) and DNA complementary sequence (option .B \-C ) rnarna : .br RNA sequence (option .B \-S ) and RNA complementary sequence (option .B \-C ) dnarna : .br DNA sequence (option .B \-S ) and RNA complementary sequence (option .B \-C ) rnadna : .br RNA sequence (option .B \-S ) and DNA complementary sequence (option .B \-C ) mrnarna : .br 2-o-methyl RNA sequence (option .B \-S ) and RNA complementary sequence (option .B \-C ) mrnarna : .br RNA sequence (option .B \-S ) and 2-o-methyl RNA complementary sequence (option .B \-C ) This option is mandatory to select the default equations and methods to use. .SS General options .TP .BI "\-T" "xxx" Size threshold before approximative computation. The nearest-neighbour approach will be used by default if the length of the sequence is inferior to this threshold, otherwise it is the approximative approach which will be used by default. .TP .BI "\-v" Activates the verbose mode, issuing a lot more information about the current run (try it once to see if you can get something interesting). .TP .BI "\-nnpath" "folder_pathway" Change the default pathway (Data) where to find the default calorimetric tables (thermodynamic parameters). The program will look for the file in a directory specified during the installation. However, if an environment variable NN_PATH is defined, melting will search in this one first. .TP .BI "\-O" "output_file" The output is directed to this file instead of the standard output. The name of the file must be specified. .TP .BI "\-self" To precise that the sequence entered with the option .B \-S is self complementary. No complementary sequence is mandatory. The program automatically can detect a self complementary sequence for perfect matching sequences or sequences with dangling ends. In these cases, the option .B \-self is not necessary. Otherwise we need to precise that the sequences are self complementary with this option. examples: ###beginning### .br - The sequence ATCGCGAT is self complementary. The option .B \-self is not necessary because the programm can automatically detect it. .br - The sequence -TCGCGAT is self complementary but with a single dangling end. The option .B \-self is not necessary because the programm can automatically detect it. .br - If the sequence ATCCCGAT is self complementary with a single mismatch (C/C), the option .B \-self is necessary to precise the self complementarity because the programm can't automatically detect it. ###end### .TP .BI "\-F" "xxx" This is the correction factor used to modulate the effect of the nucleic acid concentration in the computation of the melting temperature. If the sequences are automatically recognized as self complementary sequences or if the option .B \-self is used, the factor correction is automatically 1. Otherwise F is 4 if the both strands are present in equivalent amount and 1 if one strand is in excess. The default factor value is 4. .SS Set of thermodynamic parameters and methods (models) By default, the approximative mode is used for oligonucleotides longer than 60 bases (the default threshold value), otherwise the nearest neighbor model is used. .TP .BI "\-am" "method_name" Forces to use a specific approximative formula, based on G+C content. You can use one of the following : DNA duplexes .br .I ahs01 (from von Ahsen et al. 2001) .br .I che93 (from Marmur 1962, Chester et al. 1993) .br .I che93corr (from von Ahsen et al. 2001, Marmur 1962, Chester et al. 1993) .br .I schdot (Marmur-Schildkraut-Doty formula) .br .I owe69 (from Owen et al. 1969) .br .I san98 (from Santalucia et al. 1998) .br .I wetdna91 (from Wetmur 1991) (by default) RNA duplexes .br .I wetrna91 (from Wetmur 1991) (by default) DNA/RNA duplexes .br .I wetdnarna91 (from Wetmur 1991) (by default) If there is no formula name after the option .B \-am , we will compute the melting temperature with the default approximative formula. This option has to be used with caution. Note that such a calcul is increasingly incorrect when the length of the duplex decreases. Moreover, it does not take into account nucleic acid concentration, which is a strong mistake. examples : ###beginning### .br - "-am" if you want to force the approximative approach with the default formula. .br - "-am ahs01" if you want to use the approximative formula from Ahsen et al. 2001. ###end### .TP .BI "\-nn" "method_name" Forces to use a specific nearest neighbor model. You can use one of the following : DNA duplexes .br .I all97 (from Allawi and Santalucia 1997) (by default) .br .I bre86 (from Breslauer et al. 1986) .br .I san04 (from Hicks and Santalucia 2004) .br .I san96 (from Santalucia et al. 1996) .br .I sug96 (from Sugimoto et al 1996) .br .I tan04 (from Tanaka et al. 2004) RNA duplexes .br .I fre86 (from Freier al. 1986) .br .I xia98 (from Xia et al. 1998) (by default) DNA/RNA duplexes .br .I sug95 (from Sugimoto et al. 1995) (by default) mRNA/RNA duplexes .br .I tur06 (from Kierzeck et al. 2006) (by default) If there is no formula name after the option .B \-nn , we will compute the melting temperature with the default nearest neighbor model. Each nearest neighbor model uses a specific xml file containing the thermodynamic values. If you want to use another file, write the file name or the file pathway preceded by ':' (-nn [optionalname:optionalfile]). examples: ###beginning### .br - "-nn" if you want to force the nearest neighbor computation with the default model. .br - "-nn tan04" if you want to use the nearest neighbor model from Tanaka et al. 2004 with the thermodynamic parameters in the default xml file. .br - "-nn tan04:fileName" if you want to use the nearest neighbor model from Tanaka et al. 2004 with the thermodynamic parameters in the file fileName. .br - "-nn :fileName" if you want to use the default nearest neighbor model with the thermodynamic parameters in the file fileName. ###end### .TP .BI "\-sinMM" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of single mismatch to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I allsanpey (from Allawi, Santalucia and Peyret 1997, 1998 and 1999) (by default) RNA duplexes .br .I tur06 (from Lu et al. 2006) .br .I zno07 (from Davis et al. 2007) (by default) .br .I zno08 (from Davis et al. 2008) DNA/RNA duplexes .br .I wat10 (from Watkins et al. 2011) (by default) To change the file containing the thermodynamic parameters for single mismatch computation, the same syntax as the one for the .B \-nn option is used. Single mismatches are not taken into account by the approximative mode. .TP .BI "\-GUM" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of GU base pairs to the thermodynamic of helix-coil transition. You can use one of the following : RNA duplexes .br .I tur99 (from Mathews et al. 1999) .br .I ser12 (from Serra et al. 2012) (by default) To change the file containing the thermodynamic parameters for GU base pair computation, the same syntax as the one for the .B \-nn option is used. GU base pairs are not taken into account by the approximative mode. .TP .BI "\-tanMM" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of tandem mismatches to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I allsanpey (from Allawi, Santalucia and Peyret 1997, 1998 and 1999) (by default) RNA duplexes .br .I tur99 (from Mathews et al. 1999) (by default) To change the file containing the thermodynamic parameters for tandem mismatch computation, the same syntax as the one for the .B \-nn option is used. Tandem mismatches are not taken into account by the approximative mode. Note that not all the mismatched Crick's pairs have been investigated. .TP .BI "\-intLP" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of internal loop to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes}] .br .I san04 (from Hicks and Santalucia 2004) (by default) RNA duplexes .br .I tur06 (from Lu et al. 2006) (by default) .br .I zno07 (from Badhwarr et al. 2007, only for 1x2 loop) To change the file containing the thermodynamic parameters for internal loop computation, the same syntax as the one for the .B \-nn option is used. Internal loops are not taken into account by the approximative mode. .TP .BI "\-sinDE" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of single dangling end to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I bom00 (from Bommarito et al. 2000) (by default) .br .I sugdna02 (from Ohmichi et al. 2002, only for polyA dangling ends) RNA duplexes .br .I sugrna02 (from Ohmichi et al. 2002, only for polyA dangling ends) .br .I ser08 (from Miller et al. 2008) (by default) To change the file containing the thermodynamic parameters for single dangling end computation, the same syntax as the one for the .B \-nn option is used. Single dangling ends are not taken into account by the approximative mode. .TP .BI "\-secDE" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of double dangling end to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I sugdna02 (from Ohmichi et al. 2002, only for polyA dangling ends) (by default) RNA duplexes .br .I sugrna02 (from Ohmichi et al. 2002, only for polyA dangling ends) .br .I ser05 (from O'toole et al. 2005) .br .I ser06 (from O'toole et al. 2006) (by default) To change the file containing the thermodynamic parameters for double dangling end computation, the same syntax as the one for the .B \-nn option is used. Double dangling ends are not taken into account by the approximative mode. .TP .BI "\-lonDE" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of long dangling end to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I sugdna02 (from Ohmichi et al. 2002, only for polyA dangling ends) (by default) RNA duplexes .br .I sugrna02 (from Ohmichi et al. 2002, only for polyA dangling ends) To change the file containing the thermodynamic parameters for long dangling end computation, the same syntax as the one for the .B \-nn option is used. Long dangling ends are not taken into account by the approximative mode. .TP .BI "\-sinBU" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of single bulge loop to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I san04 (from Hicks and Santalucia 2004) .br .I tan04 (from Tanaka et al. 2004) (by default) RNA duplexes .br .I ser07 (from Blose et al. 2007) .br .I tur06 (from Lu et al. 1999 and 2006) (by default) To change the file containing the thermodynamic parameters for single bulge loop computation, the same syntax as the one for the .B \-nn option is used. Single bulge loops are not taken into account by the approximative mode. .TP .BI "\-lonBU" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of long bulge loop to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I san04 (from Hicks and Santalucia 2004) (by default) RNA duplexes .br .I tur06 (from Lu et al. 1999 and 2006) (by default) To change the file containing the thermodynamic parameters for long bulge loop computation, the same syntax as the one for the .B \-nn option is used. Long bulge loops are not taken into account by the approximative mode. .TP .BI "\-CNG" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of CNG repeats to the thermodynamic of helix-coil transition. N represents a single mismatch of type N/N. You can use one of the following : RNA duplexes .br .I bro05 (from Magdalena et al. 2005) (by default) To change the file containing the thermodynamic parameters for CNG repeats computation, the same syntax as the one for the .B \-nn option is used. CNG repeats are not taken into account by the approximative mode. Be aware : Melting can compute the contribution of CNG repeats to the thermodynamic of helix-coil transition for only 2 to 7 CNG repeats. .TP .BI "\-ino" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of inosine bases (I) to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I san05 (from Watkins and Santalucia et al. 2005) (by default) RNA duplexes .br .I zno07 (from Wright et al. 2007) (by default) To change the file containing the thermodynamic parameters for inosine bases computation, the same syntax as the one for the .B \-nn option is used. Inosine bases (I) are not taken into account by the approximative mode. .TP .BI "\-ha" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of hydroxyadenine bases (A*) to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I sug01 (from Kawakami et al. 2001) To change the file containing the thermodynamic parameters for hydroxyadenine bases computation, the same syntax as the one for the .B \-nn option is used. Hydroxyadenine bases (A*) are not taken into account by the approximative mode. .TP .BI "\-azo" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of azobenzenes (X_T for trans azobenzenes and X_C for cis azobenzenes) to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I asa05 (from Asanuma et al. 2005)(by default) To change the file containing the thermodynamic parameters for azobenzene computation, the same syntax as the one for the .B \-nn option is used. Azobenzenes (X_T for trans azobenzenes and X_C for cis azobenzenes) are not taken into account by the approximative mode. .TP .BI "\-lck" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of single locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I mct04 (from McTigue et al. 2004) .br .I owc11 (from Owczarzy et al.) (by default) To change the file containing the thermodynamic parameters for single locked nucleic acids computation, the same syntax as the one for the .B \-nn option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode. .BI "\-tanLck" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of consecutive locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I owc11 (from Owczarzy et al. 2011) (by default) To change the file containing the thermodynamic parameters for consecutive locked nucleic acids computation, the same syntax as the one for the .B \-nn option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode. .BI "\-sinMMLck" "method_name" Forces to use a specific nearest neighbor model to compute the contribution of consecutive locked nucleic acids with a single mismatch (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following : DNA duplexes .br .I owc11 (from Owczarzy et al. 2011) (by default) To change the file containing the thermodynamic parameters for consecutive locked nucleic acids computation with single mismatch, the same syntax as the one for the .B \-nn option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode. .TP .BI "\-ion" "method_name" Forces to use a specific ion correction. You can use one of the following corrections : Sodium corrections DNA duplexes .br .I ahs01 (from von Ahsen et al. 2001) .br .I kam71 (from Frank-Kamenetskii et al 2001) .br .I owc1904 (equation 19 from Owczarzy et al. 2004) .br .I owc2004 (equation 20 from Owczarzy et al. 2004) .br .I owc2104 (equation 21 from Owczarzy et al. 2004) .br .I owc2204 (equation 21 from Owczarzy et al. 2004) (by default) .br .I san96 (from Santalucia et al. 1996) .br .I san04 (from Santalucia et al. 1998, 2004) .br .I schlif (from Schildkraut and Lifson 1965) .br .I tanna06 (from Tan et al. 2006) .br .I wetdna91 (from Wetmur 1991) RNA duplexes or mRNA/RNA duplexes .br .I tanna07 (from Tan et al. 2007) (by default) .br .I wetrna91 (from Wetmur 1991) DNA/RNA duplexes .br .I wetdnarna91 (from Wetmur 1991) Magnesium corrections DNA duplexes .br .I owcmg08 (from Owczarzy et al. 2008) (by default) .br .I tanmg06 (from Tan et al. 2006) RNA duplexes or mRNA/RNA duplexes .br .I tanmg07 (from Tan et al. 2007) (by default) Mixed Na Mg corrections DNA duplexes .br .I owcmix08 (from Owczarzy et al. 2008) (by default) .br .I tanmix07 (from Tan et al. 2007) RNA duplexes or mRNA/RNA duplexes}] .br .I tanmix07 (from Tan et al. 2007) (by default) The effect of ions on thermodynamic stability of nucleic acid duplexes is complex, and the correcting functions are at best rough approximations. By default, the program use the algorithm from Owczarzy et al 2008 : ratio = Mg^0.5 and monovalent = Na + Tris + K if monovalent = 0, a magnesium correction is used. if ratio < 0.22, a sodium correction is used. if 0.22 <= ratio < 6, a mixed Na Mg correction is used. if ratio >= 6, a magnesium correction is used. examples : ###beginning### .br - "-ion owcmg08" if you want to force the use of the magnesium correction from Owczarzy et al 2008. This correction will be used independently of the cations present in the solution. .br ###end### .TP .BI "\-naeq" "method_name" Forces to use a specific ion correction which gives a sodium equivalent concentration if other cations are present. You can use one of the following : DNA duplexes .br .I ahs01 (from von Ahsen et al 2001) (by default) .br .I mit96 (from Mitsuhashi et al. 1996) .br .I pey00 (from Peyret 2000) For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are other cations when an approximative approach is used, a sodium equivalence is automatically computed. The correcting functions are at best rough approximations. examples : ###beginning### .br - "-naeq ahs01" if you want to force the use of the magnesium correction from Ahsen et al 2001. This sodium equivalence will be used in case of approximative approach. In case of nearest neighbor approach, the sodium equivalence will be used only if a sodium correction is selected by the user. - "-naeq ahs01 -ion san04" means that the sodium equivalence computed by the method ahs01 (from Ahsen et al 2001) will be combined with the sodium correction san04 (from Santalucia 2004) .br ###end### .TP .BI "\-DMSO" "method_name" Forces to use a specific DMSO correction (DMSO is always in percent). You can use one of the following : DNA duplexes}] .br .I ahs01 (from von Ahsen et al 2001) (by default) .br .I mus81 (from Musielski et al. 1981) .br .I cul76 (from Cullen et al. 1976) .br .I esc80 (from Escara et al. 1980) For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are DMSO when an approximative approach is used, a DMSO correction is automatically computed. The correcting functions are at best rough approximations. example : ###beginning### .br - "-DMSO ahs01" if you want to force the use of the DMSO correction from Ahsen et al 2001. This DMSO correction will be used if there is DMSO present in the solutions in case of nearest neighbor approach and approximative approach. ###end### .TP .BI "\-for" "method_name" Forces to use a specific formamide correction. You can use one of the following : DNA duplexes}] .br .I bla96 (from Blake et al 1996) with formamide concentration in M (by default) .br .I lincorr (linear correction) with a percent of formamide volume For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are formamide when an approximative approach is used, a formamide correction is automatically computed. The correcting functions are at best rough approximations. example : ###beginning### .br - "-for lincorr" if you want to force the use of the linear formamide correction. This formamide correction will be used if there is formamide present in the solutions in case of nearest neighbor approach and approximative approach. ###end### .SH REFERENCES Allawi H.T., SantaLucia J. (1997). Thermodynamics and NMR of internal G.T mismatches in DNA. .I Biochemistry 36: 10581-10594 Allawi H.T., SantaLucia J. (1998). Nearest Neighbor thermodynamics parameters for internal G.A mismatches in DNA. .I Biochemistry 37: 2170-2179 Allawi H.T., SantaLucia J. (1998). Thermodynamics of internal C.T mismatches in DNA. .I Nucleic Acids Res 26: 2694-2701. Allawi H.T., SantaLucia J. (1998). Nearest Neighbor thermodynamics of internal A.C mismatches in DNA: sequence dependence and pH effects. .I Biochemistry 37: 9435-9444. Amanda S. O'toole, Stacy Miller and Martin J Serra (2005) Stability of 3' double nucleotide overhangs that model the 3'ends of siRNA. .I RNA 11: 512-516 Amanda S. O'toole, Stacy Miller, Nathan Haines, M. Coleen Zink and Martin J Serra (2006). Comprehensive thermodynamic analysis of 3' double-nucleotide overhangs neighboring Watson-Crick terminal base pairs. .I Nucleic Acids research 34: 3338-3344 Amber R. Davis, and Brent M. Znosko (2007) Thermodynamic Characterization of Single Mismatches Found in Naturally Occurring RNA. .I Biochemistry 46: 13425-13436 Amber R. Davis, and Brent M. Znosko (2008) Thermodynamic Characterization of Naturally Occurring RNA Single Mismatches with G-U Nearest Neighbors. .I Biochemistry 47: 10178-10187 Blake, R. D., and Delcourt, S. G. (1998) Thermal stability of DNA. .I Nucleic Acids Res 26: 3323-3332 and corrigendum. Bommarito S., Peyret N., SantaLucia J. (2000). Thermodynamic parameters for DNA sequences with dangling ends. .I Nucleic Acids Res 28: 1929-1934 Breslauer K.J., Frank R., Bl�ker H., Marky L.A. (1986). Predicting DNA duplex stability from the base sequence. .I Proc Natl Acad Sci USA 83: 3746-3750 Broda Magdalena, Elbieta Kierzek, Zofia Gdaniec, Tadeusz Kulinski and Ryszard Kierzek (2005) Thermodynamic stability of RNA structures formed by CNG trinucleotide repeats. Implication for prediction of RNA structure. .I Biochemistry 44: 10873-10882. Casey J., and Davidson N. (1977) .I Nucleic acids research 4: 1539-1532. Cullen Br, Bick Md (1976) Thermal denaturation of DNA from bromodeoxyuridine substitued cells. .I Nucleic acids research 3: 49-62. David H. Mathews, Jeffrey Sabina, Michael Zucker and Douglas H Turner (1999) Expanded sequence dependence of thermodynamic parameters improves prediction of RNA secondary structure. .I J. Mol. Biol 288 : 911-940 Elzbieta Kierzek, David H. Mathews, Anna Ciesielska, Douglas H. Turner and Ryszard Kierzek (2006) Nearest neighbor parameters for Watson Crick complementary heteroduplexes formed between 2-O-methyl RNA and RNA oligonucleotides. .I Nucleic acids research 34: 3609-3614 Escara JF, Hutton Jr (1980) Thermal stability and renaturation of DNA in dimethyl sulfoxide solutions: acceleration of the renaturation rate. .I Biopolymers 19: 1315-1327. Frank-Kamenetskii, M. D. (1971) Simplification of the empirical relationship between melting temperature of DNA, its GC content and concentration of sodium ions in solution .I Biopolymers 10: 2623-2624. Freier S.M., Kierzek R., Jaeger J.A., Sugimoto N., Caruthers M.H., Neilson T., Turner D.H. (1986). Improved free-energy parameters for predictions of RNA duplex stability. .I Biochemistry 83: 9373-9377 Fumiaki Tanaka, Atsushi Kameda, Masahito Yamamoto and Azuma Ohuchi (2004). Thermodynamic Parameters based on a nearest neighbor model for DNA sequences with a single bulge loop. .I Biochemistry 43 : 7143-7150 Hiroyuki Asanuma, Daijiro Matsunaga and Makoto Komiyama (2005) Clear-cut photo-regulation of the formation and dissociation of the DNA duplex by modified oligonucleotide involving multiple azobenzenes. .I Nucleic acids Symposium Series 49 : 35-36 Hutton Jr (1977) .I Nucleic acids research 4: 3537-3555. Jaya Badhwar, Saradasri Karri, Cody K. Cass, Erica L. Wunderlich and Brent M. Znosco (2007). Thermodynamic characterization of RNA duplexes containing naturally occuring 1x2 nucleotide internal loops. .I Biochemistry 46: 14715-14724. Joshua M. Blose, Michelle L. Manni, Kelly A. Klapec, Yukiko Stranger-Jones, Allison C. Zyra, Vasiliy Sim, Chad A. Griffith, Jason D. Long, and Martin J. Serra (2007) Non-Nearest-Neighbor Dependence of Stability for RNA Bulge Loops Based on the Complete Set of Group I Single Nucleotide Bulge Loops. .I Biochemistry 46 : 15123-15135 Junji Kawakami1,2, Hiroyuki Kamiya3, Kyohko Yasuda2, Hiroyoshi Fujiki1, Hiroshi Kasai3 and Naoki Sugimoto (2001) Thermodynamic stability of base pairs between 2-hydroxyadenine and incoming nucleotides as a determinant of nucleotide incorporation specificity during replication. .I Nucleic acids research 29 : 3289-3296 Marmur, J., and Doty, P. (1962) Determination of the base composition of deoxyribonucleic acid from its thermal denaturation temperature .I J. Mol. Biol. 5: 109-118. McConaughy, B.L., Laird, C.D. and McCarthy, B.I. (1969) .I Biochemistry 8: 3289-3295. Mitsuhashi M. (1996) Technical report: Part 1. Basic requirements for designing optimal oligonucleotide probe sequences. .I J. Clin. Lab. Anal 10: 277-284. Musielski H., Mann W, Laue R, Michel S (1981) Influence of dimethylsulfoxide on transcription by bacteriophage T3-induced RNA polymerase. .I Z allg Microbiol 21: 447-456. Nicolas Von Ahsen, Carl T Wittwer and Ekkehard Schutz (2001) Oligonucleotide melting temperatures under PCR conditions : deoxynucleotide Triphosphate and Dimethyl sulfoxide concentrations with comparison to alternative empirical formulas .I Clinical Chemistry 47: 1956-1961. Owczarzy R., Moreira B.G., You Y., Behlke M.B., Walder J.A.(2008) Predicting stability of DNA duplexes in solutions containing Magnesium and Monovalent Cations. .I Biochemistry 47: 5336-5353. Patricia M. McTigue, Raymond J. Peterson, and Jason D. Kahn (2004) Sequence-Dependent Thermodynamic Parameters for Locked Nucleic Acid (LNA) DNA Duplex Formation. .I Biochemistry 43 : 5388-5405 Peyret N. (2000) Prediction of nucleic acid hybridization : parameters and algorithms. .I Ph.D Thesis Section .5.4.2, 128, Wayne State University, Detroit, MI. Peyret N., Seneviratne P.A., Allawi H.T., SantaLucia J. (1999). Nearest Neighbor thermodynamics and NMR of DNA sequences with internal A.A, C.C, G.G and T.T mismatches. dependence and pH effects. .I Biochemistry 38: 3468-3477 R. D. Blake and Scott G. Delcourt (1996) Thermodynamic effects of formamide on DNA stability. .I Nucleic Acids Research 24, No. 11 : 2095-2103 Record, M.T., Jr (1967) .I Biopolymers 5: 975-992. Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph A.Walder (2004) Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures. .I Biochemistry 43: 3537-3554. SantaLucia J. Jr, Allawi H.T., Seneviratne P.A. (1996). Improved nearest-neighbor parameters for predicting DNA duplex stability. .I Biochemistry 35: 3555-3562 Schildkraut, C., and Lifson, S. (1965) Dependence of the melting temperature of DNA on salt concentration. .I Biopolymers 3: 195-208. Stacy Miller, Laura E. Jones, Karen Giovannitti, Dan Piper and Martin J. Serra (2008) Thermodynamic analysis of 5 and 3 single- and 3 double-nucleotide overhangs neighboring wobble terminal base pairs. .I Nucleic Acids research 36: 5652-5659 Sugimoto N., Katoh M., Nakano S., Ohmichi T., Sasaki M. (1994). RNA/DNA hybrid duplexes with identical nearest-neighbor base-pairs hve identical stability. .I FEBS Letters 354: 74-78 Sugimoto N., Nakano S., Katoh M., Matsumura A., Nakamuta H., Ohmichi T., Yoneyama M., Sasaki M. (1995). Thermodynamic parameters to predict stability of RNA/DNA hybrid duplexes. .I Biochemistry 34: 11211-11216 Sugimoto N., Nakano S., Yoneyama M., Honda K. (1996). Improved thermodynamic parameters and helix initiation factor to predict stability of DNA duplexes. .I Nuc Acids Res 24: 4501-4505 Tatsuo Ohmichi, Shu-ichi Nakano, Daisuke Miyoshi and Naoki Sugimoto (2002) Long RNA dangling end has large energetic contribution to duplex stability. .I J. Am. Chem. Soc. 124: 10367-10372 Watkins N.E., Santalucia J. Jr. (2005). Nearest-neighbor Thermodynamics of deoxyinosine pairs in DNA duplexes. .I Nucleic Acids Research 33: 6258-6267 Wright D.J., Rice J.L., Yanker D.M., Znosko B.M. (2007). Nearest neighbor parameters for inosine-uridine pairs in RNA duplexes. .I Biochemistry 46: 4625-4634 Xia T., SantaLucia J., Burkard M.E., Kierzek R., Schroeder S.J., Jiao X., Cox C., Turner D.H. (1998). Thermodynamics parameters for an expanded nearest-neighbor model for formation of RNA duplexes with Watson-Crick base pairs. .I Biochemistry 37: 14719-14735 Zhi-Jie Tan and Shi-Jie Chen, (2006). Nucleic acid helix stability: effects of Salt concentration, cation valence and size, and chain length. .I Biophysical Journal 90: 1175-1190. Zhi-Jie Tan and Shi-Jie Chen (2007). RNA helix stability in Mixed Na+/Mg2+ solutions" .I Biophysical Journal 92: 3615-3632. Zhi John Lu, Douglas H. Turner and David H. Mathews (2006). A set of nearest neighbor parameters for predicting the enthalpy change of RNA secondary structure formation. .I Nucleic Acids Research 34: 4912-4924. Jonathan L. Chen,† Abigael L. Dishler, Scott D. Kennedy, Ilyas Yildirim, Biao Liu, Douglas H. Turner and Martin J. Serra (2012). Testing the Nearest Neighbor Model for Canonical RNA Base Pairs: Revision of GU Parameters. .I Biochemistry 51: 3508–3522. For review see: SantaLucia J. (1998) A unified view of polymer, dumbbell, and oligonucleotide DNA nearest-neighbor thermodynamics. .I Proc Natl Acad Sci USA 95: 1460-1465 SantaLucia J., Hicks Donald (2004) The Thermodynamics of DNA structural motifs. .I Annu. Rev. Biophys. Struct. 33: 415-440 Wetmur J.G. (1991) DNA probes: applications of the principles of nucleic acid hybridization. .I Crit Rev Biochem Mol Biol 26: 227-259 .SH SEE ALSO New versions and related material can be found at http://www.pasteur.fr/recherche/unites/neubiomol/meltinghome.html htpps://sourceforge.net/projects/melting/ http://www.ebi.ac.uk/compneur-srv/melting/ You can use MELTING through a web server at http://bioweb.pasteur.fr/seqanal/interfaces/melting.html http://www.ebi.ac.uk/compneur-srv/melting/melt.php .SH COPYRIGHT Melting is copyright (C) 1997, 2009 by Nicolas Le Novère and Marine Dumousseau This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. 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MELTING - nearest-neighbor computation of nucleic acid hybridation

Marine Dumousseau, William John Gowers

Nicolas Le Novère
n.lenovere@gmail.com


Date: February 2014



Contents

Synopsis

The nearest-neighbor approach is based on the fact that the helix-coil transition works as a zipper. After an initial attachment, the hybridisation propagates laterally. The hybridization process depends on the adjacent nucleotides on each strand (the Crick's pairs). Two duplexes with the same base pairs could have different stabilities, and on the contrary, two duplexes with different sequences but identical sets of Crick's pairs will have the same thermodynamics properties (see Sugimoto et al. 1994). See Wetmur J.G (1991) and Santalucia (1998) for deep reviews on the nucleic acid hybridization and on the different set of nearest-neighbor parameters.

Description

MELTING computes, for a nucleic acid duplex, the enthalpy and the entropy of the helix-coil transition, and then its melting temperature. Four types of hybridisation are possible: DNA/DNA, DNA/RNA, RNA/RNA and 2-O-Methyl RNA/RNA. The program uses the method of nearest-neighbors. The set of thermodynamic parameters can be easely changed, for instance following an experimental breakthrough. Melting is a free program in both sense of the term. It comes with no cost and it is open-source. In addition it is coded in Java (1.5) and can be compiled on any operating system.

If you use MELTING, please quote

Le Novère. MELTING, a free tool to compute the melting temperature of nucleic acid duplex. Bioinformatics, 17: 1226-1227.

Dumousseau M, Rodriguez N, Juty N, Le Novère N. MELTING, a flexible platform to predict the melting temperatures of nucleic acids. BMC Bioinformatics, 16;13:101, PMID: 22591039.

Usage

The options are treated sequentially. If there is a conflict between the value of two options, the latter normally erases the former.

BE AWARE : The option syntax of MELTING 5 is different from the one of MELTING 4. There is a space between the option name and the option value. New option names are available in MELTING 5 to change the default thermodynamic models and default corrections.
There is no interactive mode in MELTING 5 therefore the option '-q' doesn't exist anymore.
You can use the MELTING 4 option syntax, but it doesn't allow the user to change some of the thermodynamic models and corrections. In addition to that, the user can't enter a formamide or DMSO See the README file to choose the adapted executable.
The MELTING 4 option name '-x' is equivalent to the MELTING 5 option name '-am'.
There is no input file option in MELTING 5 (option '-I') but you can use this option for the compatible executable of MELTING 5.
The MELTING 4 option names '-N', '-t', '-k', 'G' are replaced by the single option '-E' in MELTING 5.
The MELTING 4 option names '-A', '-D', '-M' are respectively equivalent to '-nn', '-sinDE', '-sinMM' in MELTING 5.
The file names to write with the precedent option are replaced by thermodynamic model names (see below).
The MELTING 4 option name '-K' is replaced by '-ion' in MELTING 5.

Information about MELTING

-h

Displays a short help and quit.
-L

Prints the legal informations and quit.
-V

Displays the version number and quit.
-p

Return the directory supposed to contain the sets of calorimetric parameters and quit. If the environment variable NN_PATH is set, it is returned. Otherwise, the value defined by default during the compilation is returned.

Mandatory options

-S sequence

Sequence of one strand of the nucleic acid duplex, entered 5' to 3'. Important: Uridine and thymidine are not considered as identical. The bases can be upper or lowercase.
-C complementary_sequence

Enters the complementary sequence, from 3' to 5'. This option is mandatory if there are mismatches, inosine(s) or hydroxyadenine(s) between the two strands. If it is not used, the program will compute it as the complement of the sequence entered with the option -S. In case of self complementary sequences, The program can automatically detect the symmetry and deduce the complementary even though there is (are) dangling end(s) and it is not necessary to write the complementary sequence with the option -C. Uridine and thymidine are not considered as identical. The bases can be upper or lowercase.
-E ion1_name=x.xxe-xx:ion2_name=x.xxe-xx:agent1_name=x.xxe-xx...

Enters the different ion (Na, Mg, Tris, K) or agent (dNTP, DMSO, formamide) concentrations. The effect of ions and denaturing agents on thermodynamic stability of nucleic acid duplexes is complex, and the correcting functions are at best rough approximations. All the concentrations must be positive numeric values and in M. There are some exceptions for the DMSO concentrations (in %) and the formamide concentrations (in % or M depending on the used correction method). Be aware, the $ [$Tris$ ^+]$ is about half of the total tris buffer concentration. At least one cation concentration is mandatory, the other agents are optional. See the documentation for the concentration limits. It depends on the used correction.
-P x.xxe-xx

Concentration of the nucleic acid strand in excess. It must be a strict positive numeric value and it is mandatory. The oligomer concentration is in mol/L.
-H hybridisation_type

Specifies the hybridisation type. Moreover this parameter determines the nature of the sequences entered by the user. Possible values are :
dnadna
: DNA sequence (option -S) and DNA complementary sequence (option -C)
rnarna
: RNA sequence (option -S) and RNA complementary sequence (option -C)
dnarna
: DNA sequence (option -S) and RNA complementary sequence (option -C)
rnadna
: RNA sequence (option -S) and DNA complementary sequence (option -C)
mrnarna
: 2-o-methyl RNA sequence (option -S) and RNA complementary sequence (option -C)
mrnarna
: RNA sequence (option -S) and 2-o-methyl RNA complementary sequence (option -C)
This option is mandatory to select the default equations and methods to use.

General options

-T xxx

Size threshold before approximative computation. The nearest-neighbour approach will be used by default if the length of the sequence is inferior to this threshold, otherwise it is the approximative approach which will be used by default.
-v

Activates the verbose mode, issuing a lot more information about the current run (try it once to see if you can get something interesting).
-nnpath folder_pathway

Change the default pathway (Data) where to find the default calorimetric tables (thermodynamic parameters). The program will look for the file in a directory specified during the installation. However, if an environment variable NN_PATH is defined, melting will search in this one first.
-O output_file

The output is directed to this file instead of the standard output. The name of the file must be specified.
-self

To precise that the sequence entered with the option -S is self complementary. No complementary sequence is mandatory. The program automatically can detect a self complementary sequence for perfect matching sequences or sequences with dangling ends. In these cases, the option -self is not necessary. Otherwise we need to precise that the sequences are self complementary with this option. examples:

  Situation 1 : The sequence ATCGCGAT is self 
                complementary.

The option -self is not necessary because the program can automatically detect it.

  Situation 2 : The sequence -TCGCGAT is self 
                complementary with a single 
		dangling end.

The option -self is not necessary because the program can automatically detect it.

  
  Situation 3 :  If the sequence ATCCCGAT is self 
                 complementary with a single mismatch 
		(C/C)

The option -self is necessary to precise the self complementarity because the program can't detect it.

-F factor

This is the correction factor used to modulate the effect of the nucleic acid concentration in the computation of the melting temperature. See section ALGORITHM for details. If the sequences are automatically recognized as self complementary sequences or if the option -self is used, the factor correction is automatically 1. Otherwise F is 4 if the both strands are present in equivalent amount and 1 if one strand is in excess. The default factor value is 4.

Set of thermodynamic parameters and methods (models)

By default, the approximative mode is used for oligonucleotides longer than 60 bases (the default threshold value), otherwise the nearest neighbor model is used.

-am method_name

Forces to use a specific approximative formula, based on G+C content. You can use one of the following :

DNA DUPLEXES

ahs01
(from von Ahsen et al. 2001)
che93
(from Marmur 1962,, Chester and al. 1993)
che93corr
(from von Ahsen et al. 2001, Marmur 1962, Chester and al. 1993)
schdot
(Marmur-Schildkraut-Doty formula)
owe69
(from Owen et al. 1969)
san98
(from Allawi and Santalucia. 1998)
wetdna91
(from Wetmur 1991) (by default)
RNA DUPLEXES
wetrna91
(from Wetmur 1991) (by default)
DNA/RNA DUPLEXES
wetdnarna91
(from Wetmur 1991) (by default)
If there is no formula name after the option -am, we will compute the melting temperature with the default approximative formula. This option has to be used with caution. Note that such a calcul is increasingly incorrect when the length of the duplex decreases. Moreover, it does not take into account nucleic acid concentration, which is a strong mistake. examples :

   command line 1 : "-am"
if you want to force the approximative approach with the default formula.

   command line 2 : "-am ahs01"

if you want to use the approximative formula from Ahsen et al. 2001.

-nn method_name

Forces to use a specific nearest neighbor model. You can use one of the following :

DNA DUPLEXES

all97
(from Allawi and Santalucia 1997) (by default)
bre86
(from Breslauer et al. 1986)
san04
(from Hicks and Santalucia 2004)
san96
(from Santalucia et al. 1996)
sug96
(from Sugimoto et al 1996)
tan04
(from Tanaka et al. 2004)
RNA DUPLEXES
fre86
(from Freier al. 1986)
xia98
(from Xia et al. 1998) (by default)
DNA/RNA DUPLEXES
sug95
(from Sugimoto et al. 1995) (by default)
MRNA/RNA DUPLEXES
tur06
(from Kierzek et al. 2006) (by default)
If there is no formula name after the option -nn, we will compute the melting temperature with the default nearest neighbor model. Each nearest neighbor model uses a specific xml file containing the thermodynamic values. If you want to use another file, write the file name or the file pathway preceded by ':' (-nn [optionalname:optionalfile]). examples:

  Command line 1 : "-nn"
if you want to force the nearest neighbor computation with the default model.

  Command line 2 : "-nn tan04"
if you want to use the nearest neighbor model from Tanaka et al. 2004 with the thermodynamic parameters in the default xml file.

  Command line 3 : "-nn tan04:fileName"
if you want to use the nearest neighbor model from Tanaka et al. 2004 with the thermodynamic parameters in the file fileName.

  Command line 4 : "-nn :fileName"
if you want to use the default nearest neighbor model with the thermodynamic parameters in the file fileName.

-sinMM method_name

Forces to use a specific nearest neighbor model to compute the contribution of single mismatch to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

allsanpey
(from Allawi, Santalucia and Peyret 1997, 1998 and 1999) (by default)
DNA/RNA DUPLEXES
wat10
(from Watkins et al. 2011) (by default)
RNA DUPLEXES
tur06
(from Lu et al. 2006)
zno07
(from Davis et al. 2007) (by default)
zno08
(from Davis et al. 2008)
To change the file containing the thermodynamic parameters for single mismatch computation, the same syntax as the one for the -nn option is used. Single mismatches are not taken into account by the approximative mode.
-GU method_name

Forces to use a specific nearest neighbor model to compute the contribution of GU base pairs to the thermodynamic of helix-coil transition. You can use one of the following :

RNA DUPLEXES

tur99
(from Mathews et al. 1999)
ser12
(from Serra et al. 2012) (by default)
To change the file containing the thermodynamic parameters for GU base pair computation, the same syntax as the one for the -nn option is used. GU base pairs are not taken into account by the approximative mode.
-tanMM method_name

Forces to use a specific nearest neighbor model to compute the contribution of tandem mismatches to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

allsanpey
(from Allawi, Santalucia and Peyret 1997, 1998 and 1999) (by default)
RNA DUPLEXES
tur99
(from Mathews et al. 1999) (by default)
To change the file containing the thermodynamic parameters for tandem mismatch computation, the same syntax as the one for the -nn option is used. Tandem mismatches are not taken into account by the approximative mode. Note that not all the mismatched Crick's pairs have been investigated.
-intLP method_name

Forces to use a specific nearest neighbor model to compute the contribution of internal loop to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

san04
(from Hicks and Santalucia 2004) (by default)
RNA DUPLEXES
tur06
(from Lu et al. 2006) (by default)
zno07
(from Badhwar et al. 2007, only for 1x2 loop)
To change the file containing the thermodynamic parameters for internal loop computation, the same syntax as the one for the -nn option is used. Internal loops are not taken into account by the approximative mode.
-sinDE method_name

Forces to use a specific nearest neighbor model to compute the contribution of single dangling end to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

bom00
(from Bommarito et al. 2000) (by default)
sugdna02
(from Ohmichi et al. 2002, only for polyA dangling ends)
RNA DUPLEXES
sugrna02
(from Ohmichi et al. 2002, only for polyA dangling ends)
ser08
(from Miller et al. 2008) (by default)
To change the file containing the thermodynamic parameters for single dangling end computation, the same syntax as the one for the -nn option is used. Single dangling ends are not taken into account by the approximative mode.
-secDE method_name

Forces to use a specific nearest neighbor model to compute the contribution of double dangling end to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

sugdna02
(from Ohmichi et al. 2002, only for polyA dangling ends) (by default)
RNA DUPLEXES
sugrna02
(from Ohmichi et al. 2002, only for polyA dangling ends)
ser05
(from O'toole et al. 2005)
ser06
(from O'toole et al. 2006) (by default)
To change the file containing the thermodynamic parameters for double dangling end computation, the same syntax as the one for the -nn option is used. Double dangling ends are not taken into account by the approximative mode.
-longDE method_name

Forces to use a specific nearest neighbor model to compute the contribution of long dangling end to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

sugdna02
(from Ohmichi et al. 2002, only for polyA dangling ends) (by default)
RNA DUPLEXES
sugrna02
(from Ohmichi et al. 2002, only for polyA dangling ends)
To change the file containing the thermodynamic parameters for long dangling end computation, the same syntax as the one for the -nn option is used. Long dangling ends are not taken into account by the approximative mode.
-sinBU method_name

Forces to use a specific nearest neighbor model to compute the contribution of single bulge loop to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

san04
(from Santalucia 2004)
tan04
(from Tanaka et al. 2004) (by default)
RNA DUPLEXES
ser07
(from Blose et al. 2007)
tur06
(from Lu et al. 1999 and 2006) (by default)
To change the file containing the thermodynamic parameters for single bulge loop computation, the same syntax as the one for the -nn option is used. Single bulge loops are not taken into account by the approximative mode.
-lonBU method_name

Forces to use a specific nearest neighbor model to compute the contribution of long bulge loop to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

san04
(from Hicks and Santalucia 2004) (by default)
RNA DUPLEXES
tur06
(from Mathews et al. 1999 and Lu et al 2006) (by default)
To change the file containing the thermodynamic parameters for long bulge loop computation, the same syntax as the one for the -nn option is used. Long bulge loops are not taken into account by the approximative mode.
-CNG method_name

Forces to use a specific nearest neighbor model to compute the contribution of CNG repeats to the thermodynamic of helix-coil transition. N represents a single mismatch of type N/N. You can use one of the following :

RNA DUPLEXES

bro05
(from Magdalena et al. 2005) (by default)
To change the file containing the thermodynamic parameters for CNG repeats computation, the same syntax as the one for the -nn option is used. CNG repeats are not taken into account by the approximative mode. Be aware : Melting can compute the contribution of CNG repeats to the thermodynamic of helix-coil transition for only 2 to 7 CNG repeats.
-ino method_name

Forces to use a specific nearest neighbor model to compute the contribution of inosine bases (I) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

san05
(from Watkins and Santalucia 2005) (by default)
RNA DUPLEXES
zno07
(from Wright et al. 2007, only IU base pairs) (by default)
To change the file containing the thermodynamic parameters for inosine bases computation, the same syntax as the one for the -nn option is used. Inosine bases (I) are not taken into account by the approximative mode.
-ha method_name

Forces to use a specific nearest neighbor model to compute the contribution of hydroxyadenine bases (A*) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

sug01
(from Kawakami et al. 2001) (by default)
To change the file containing the thermodynamic parameters for hydroxyadenine bases computation, the same syntax as the one for the -nn option is used. Hydroxyadenine bases (A*) are not taken into account by the approximative mode.
-azo method_name

Forces to use a specific nearest neighbor model to compute the contribution of azobenzenes (X_T for trans azobenzenes and X_C for cis azobenzenes) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

asa05
(from Asanuma et al. 2005)(by default)
To change the file containing the thermodynamic parameters for azobenzene computation, the same syntax as the one for the -nn option is used. Azobenzenes (X_T for trans azobenzenes and X_C for cis azobenzenes) are not taken into account by the approximative mode.
-lck method_name

Forces to use a specific nearest neighbor model to compute the contribution of single locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

mct04
(from McTigue et al. 2004)
owc11
(from Owczarzy et al. 2011) (by default)
To change the file containing the thermodynamic parameters for single locked nucleic acids computation, the same syntax as the one for the -nn option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode.
-tanLck method_name

Forces to use a specific nearest neighbor model to compute the contribution of consecutive locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

owc11
(from Owczarzy et al. 2011) (by default)
To change the file containing the thermodynamic parameters for consecutive locked nucleic acids computation, the same syntax as the one for the -nn option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode.
-sinMMLck method_name

Forces to use a specific nearest neighbor model to compute the contribution of single mismatch in consecutive locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

owc11
(from Owczarzy et al. 2011) (by default)
To change the file containing the thermodynamic parameters for single mismatch in consecutive locked nucleic acids computation, the same syntax as the one for the -nn option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode.
-ion method_name

Forces to use a specific ion correction. You can use one of the following corrections :

Sodium corrections

DNA DUPLEXES

ahs01
(from von Ahsen et al. 2001)
kam71
(from Frank-Kamenetskii 2001)
owc1904
(equation 19 from Owczarzy et al. 2004)
owc2004
(equation 20 from Owczarzy et al. 2004)
owc2104
(equation 21 from Owczarzy et al. 2004)
owc2204
(equation 21 from Owczarzy et al. 2004) (by default)
san96
(from Santalucia et al. 1996)
san04
(from Santalucia et al. 1998, 2004)
schlif
(from Schildkraut and Lifson 1965)
tanna06
(from Tan et al. 2006)
wetdna91
(from wetmur 1991)
RNA DUPLEXES OR MRNA/RNA DUPLEXES
tanna07
(from Tan et al. 2007) (by default)
wetrna91
(from wetmur 1991)
DNA/RNA DUPLEXES
wetdnarna91
(from wetmur 1991)

Magnesium corrections

DNA DUPLEXES

owcmg08
(from Owczarzy et al. 2008) (by default)
tanmg06
(from Tan et al. 2006)
RNA DUPLEXES OR MRNA/RNA DUPLEXES
tanmg07
(from Tan et al. 2007) (by default)

Mixed Na Mg corrections

DNA DUPLEXES

owcmix08
(from Owczarzy et al. 2008) (by default)
tanmix07
(from Tan et al. 2007)
RNA DUPLEXES OR MRNA/RNA DUPLEXES
tanmix07
(from Tan et al. 2007) (by default)
The effect of ions on thermodynamic stability of nucleic acid duplexes is complex, and the correcting functions are at best rough approximations. By default, the program use the algorithm from Owczarzy et al 2008 : ratio = $ [$Mg$ ^{0.5}]$ and monovalent = Na + Tris + K

if monovalent = 0, a magnesium correction is used.

if ratio < 0.22, a sodium correction is used.

if 0.22 <= ratio < 6, a mixed Na Mg correction is used.

if ratio >= 6, a magnesium correction is used.

example :

  Command line : "-ion owcmg08"
if you want to force the use of the magnesium correction from Owczarzy et al 2008. This correction will be used independently of the cations present in the solution.
-naeq method_name

Forces to use a specific ion correction which gives a sodium equivalent concentration if other cations are present. You can use one of the following :

DNA DUPLEXES

ahs01
(from von Ahsen et al 2001) (by default)
mit96
(from Mitsuhashi et al. 1996)
pey00
(from Peyret 2000)
For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are other cations when an approximative approach is used, a sodium equivalence is automatically computed. The correcting functions are at best rough approximations. example :

  Command line 1 : "-naeq ahs01"
if you want to force the use of the sodium equivalence from Ahsen et al 2001. This sodium equivalence will be used in case of approximative approach. In case of nearest neighbor approach, the sodium equivalence will be used only if a sodium correction is selected by the user.

  Command line 2 : "-naeq ahs01 -ion san04"
it means that the sodium equivalence computed by the method ahs01 (from Ahsen et al 2001) will be combined with the sodium correction san04 (from Santalucia 2004).

-DMSO method_name

Forces to use a specific DMSO correction (DMSO is always in %). You can use one of the following :

DNA DUPLEXES

ahs01
(from von Ahsen et al 2001) (by default)
mus81
(from Musielski et al. 1981)
cul76
(from Cullen et al. 1976)
esc80
(from Escara et al. 1980)
For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are DMSO when an approximative approach is used, a DMSO correction is automatically computed. The correcting functions are at best rough approximations. example :

  Command line : "-DMSO ahs01"
if you want to force the use of the DMSO correction from Ahsen et al 2001. This DMSO correction will be used if there is DMSO present in the solutions in case of nearest neighbor approach and approximative approach.
-for method_name

Forces to use a specific formamide correction. You can use one of the following :

DNA DUPLEXES

bla96
(from Blake 1996) with formamide concentration in mol/L (by default)
lincorr
(linear correction) with a % of formamide volume
For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are formamide when an approximative approach is used, a formamide correction is automatically computed. The correcting functions are at best rough approximations. example :

  Command line : "-for lincorr"
if you want to force the use of the linear formamide correction. This formamide correction will be used if there is formamide present in the solutions in case of nearest neighbor approach and approximative approach.

Algorithm

Thermodynamics of helix-coil transition of nucleic acid

The nearest-neighbor approach is based on the fact that the helix-coil transition works as a zipper. After an initial attachment, the hybridisation propagates laterally. This program first computes the hybridisation enthalpy and entropy for each structure in the duplex. (see later for the different possible structures recognized by Melting). If the sequences are self complementary, a symmetry correction will be added to the initiation energy.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}H&=&\delta{}h_\mathrm{initiation}+...
...&=&\delta{}s_\mathrm{initiation}+\sum \delta{}s_\mathrm{structure}
\end{array}$

Example :

Sequence with a single mismatch

ATCGGCTA
TAGACGAT

$\displaystyle \begin{array}[t]{ccc}
\Delta{}H&=&\delta{}h_\mathrm{initiation}+...
...ture1}+\delta{}s_\mathrm{structure2}+\delta{}s_\mathrm{structure3}
\end{array}$

where :

structure1 = perfectly matching sequences ATC/TAG

structure2 = single mismatch G/A

structure 3 = perfectly matching sequences GCTA/CGAT

Perfectly matching sequences

The hybridization process depends on the adjacent nucleotides on each strand (the Crick's pairs). Two duplexes with the same base pairs could have different stabilities, and on the contrary, two duplexes with different sequences but identical sets of Crick's pairs will have the same thermodynamics properties. This program first computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{perfectly-matching}&=&\s...
...\mathrm{perfectly-matching}&=&\sum \delta{}s_\mathrm{Crick's pair}
\end{array}$

The initiation computation is not the same for each following model.


model limits Article
all97 DNA Allawi and SantaLucia (1997)
    Biochemistry 36 : 10581-10594
bre86 DNA Breslauer et al. (1986)
    Proc Natl Acad Sci USA 83 : 3746-3750
san04 DNA Santalucia and Hicks (2004)
    Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
san96 DNA SantaLucia et al.(1996)
    Biochemistry 35 : 3555-3562
sug96 DNA Sugimoto et al. (1996)
    Nuc Acids Res 24 : 4501-4505
tan04 DNA Tanaka et al (2004)
    Biochemistry 43 : 7143-7150
fre86 RNA Freier et al (1986)
    Proc Natl Acad Sci USA 83: 9373-9377
xia98 RNA Xia et al (1998)
    Biochemistry 37: 14719-14735
sug95 DNA/RNA SantaLucia et al.(1996)
    Biochemistry 35 : 3555-3562
tur06 mRNA/RNA Kierzeck et al (2006)
  A sodium Nucleic acids research 34: 3609-3614
  correction (san04)  
  is automatically  
  applied to  
  the computed  
  entropy to  
  convert the  
  entropy (Na = 0.1M)  
  into the  
  entropy (Na=1M)  

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{AGCGA}} \choose \mbox{\texttt{TCGCT}}}...
...}} } +
\Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CT}} }
\end{multline*}

(The same computation is performed for $ \Delta S$)

Figure: Comparison of experimental and computed Tm for various sets of DNA nearest-neighbor parameters. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 4\cdot{}10^{-4}$ M
Image DNAPerfectlyMatching

Figure: Comparison of experimental and computed Tm for various sets of RNA nearest-neighbor parameters. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 2\cdot{}10^{-4}$ M
Image RNAPerfectlyMatching

Figure: Comparison of experimental and computed Tm for various sets of DNA/RNA nearest-neighbor parameters. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNARNA

Figure: Comparison of experimental and computed Tm for various sets of 2-O-methyl RNA nearest-neighbor parameters. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image mRNARNA

Sequences composed of CNG repeats

If the sequence (sens 5'3') is a sequence of type G(CNG)xC where x is the number of CNG repeats in the sequence and N a unique nucleic acid which will get bound to itself, we can use specific experimental parameters to compute the enthalpy and entropy of the duplex formation. These parameters can be used only for sequences composed from 2 to 7 CNG repeats and the initiation is already included.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}H&=&\Delta{}h_\mathrm{sequence-of-type-\texttt{G(CNG)xC}}\\
\end{array}$

For further information, see the referenced article.


model limits Article
bro05 RNA Magdalena et al (2005)
  Self complementary sequences Biochemistry 44: 10873-10882
  2 to 7 CNG repeats  

Example :

GCAGCAGCAGC
CGACGACGACG

\begin{multline*}
\Delta H {\mbox{\texttt{GCAGCAGCAGC}} \choose \mbox{\texttt{CGACGACGACG}}} =
\Delta H {(\mbox{3-CAG-repeats})}
\end{multline*}

(The same computation is performed for $ \Delta S$)

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences composed of CNG repeats. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image CNG

Be aware : The results for sequences composed of 4 or 5 CCG repeats is not reliable. (the figure shows two values far from the expected temperature). This might be due to a majority of hairpin loop formation. See the article above for further informations.

Single mismatch effect

The single mismatches are taken into account but the two first and positions cannot be mismatched. in such a case, the result is unpredictable, and all cases are possible. for instance (see Allawi and SanLucia 1997), the duplex

A          T  
 GTGAGCTCAT  
 TACTCGAGTG  
T          A   

is more stable than

AGTGAGCTCATT
TTACTCGAGTGA

For DNA duplexes, this program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the single mismatch.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{single-mismatch}&=&\sum \delta{}h_\mathrm{Crick's-pair-containing-the-mismatch}\\
\end{array}$

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{ATC}} \choose \mbox{\texttt{TCG}}} =
...
...+
\Delta H {\mbox{\texttt{TC}} \choose \mbox{\texttt{CG}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing one single mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 4\cdot{}10^{-4}$ M
Image DNASingleMismatch

For DNA/RNA duplexes, the same model is used, taking parameters from Watkins et al. (2011). The only mismatches permitted are dA/rA, dT/rU, dC/rC and dG/rG.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{CAT}} \choose \mbox{\texttt{GAU}}} =
...
... +
\Delta H {\mbox{\texttt{AT}} \choose \mbox{\texttt{AU}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

Figure: Comparison of experimental and computed Tm for various sets of DNA/RNA sequences containing one single mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 4\cdot{}10^{-4}$ M
Image DNARNASingleMismatch

For RNA duplexes, the different models to computes the thermodynamic contribution of single mismatch to the helix coil stability are more complex.

Model from Amber R. Davis and Brent M Znosco, 2007-2008

\begin{multline*}
\Delta h {(\mbox{single-mismatch})} =
\delta{}h_\mathrm{misma...
..._\mathrm{mismatch-NN-interaction} +
\delta{}h_\mathrm{AU/GU} \\
\end{multline*}

Where :

$ \delta{}h_\mathrm{mismatch-nucleotides}$ accounts for the identity of the single mismatch nucleotides.

$ \delta{}h_\mathrm{mismatch-NN interaction}$ accounts for the interaction between the mismatch nucleotides and the nearest neighbors. (R purine, Y pyrimidine)

$ \delta{}h_\mathrm{AU/GU}$ accounts for AU or GU nearest neighbors.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{AUC}} \choose \mbox{\texttt{UUG}}} =
...
...
\Delta H {\mbox{\texttt{RYY}} \choose \mbox{\texttt{YYR}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{single-mismatch})} =
\delta{}h_\mathrm{initia...
...per-AU/GU} +
\delta{}h_\mathrm{GG} +
\delta{}h_\mathrm{RU/YU}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{initiation-loop-of-2}$ accounts for the initiation of a single non canonical pair.

$ \delta{}h_\mathrm{GG}$ accounts for a GG single mismatch.

$ \delta{}h_\mathrm{RU/YU}$ accounts for a 5'RU/3'YU stack with R a purine and Y a pyrimidine.

$ \delta{}h_\mathrm{per-AU/GU}$ accounts for AU or GU nearest neighbors.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{AUC}} \choose \mbox{\texttt{UUG}}} =
\...
... +
\Delta H {\mbox{\texttt{RU}} \choose \mbox{\texttt{YU}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
allsanpey DNA Allawi and SantaLucia (1997)
    Biochemistry 36: 10581-10594
    Allawi and SantaLucia (1998)
    Biochemistry 37: 2170-2179
    Allawi and SantaLucia (1998)
    Nuc Acids Res 26: 2694-2701
    Allawi and SantaLucia (1998)
    Biochemistry 37: 9435-9444
    Peyret et al. (1999)
    Biochemistry 38: 3468-3477
wat11 DNA/RNA Watkins et al. (2011)
tur06 RNA Lu et al (2006)
    Nucleic Acids Research 34: 4912-4924
zno07 RNA Davis and Znosko (2007)
    Biochemistry 46: 13425-13436
zno08 RNA Davis and Znosko (2008)
  at least Biochemistry 47: 10178-10187
  one adjacent  
  GU base pair  

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing one single mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNASingleMismatch

Tandem mismatches effect

The tandem mismatches (two adjacent mismatches) are taken into account but the two first and positions cannot be mismatched. Moreover the thermodynamic parameters are still not available for every possible cases. In such a case, the program, unable to compute any relevant result, will quit with a warning.

For DNA duplexes, this program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the mismatch(es).

\begin{multline*}
\Delta{}h_\mathrm{tandem-mismatch} =
\delta{}h_\mathrm{Crick's...
...
\sum \delta{}h_\mathrm{Crick's-pair-containing-single-mismatch}
\end{multline*}

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{ATGC}} \choose \mbox{\texttt{TCAG}}} =...
...+
\Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing one tandem mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 4\cdot{}10^{-4}$ M
Image DNATandemMismatch

For RNA duplexes, the different models to computes the thermodynamic contribution of tandem mismatch to the helix coil stability are more complex.

Symmetric tandem mismatches : Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{tandem-mismatch})} =
\delta{}h_\mathrm{tandem-mismatch+closing-base-pairs} \\
\end{multline*}

Where :

$ \delta{}h_\mathrm{mismatch-nucleotides}$ accounts for the identity of the double mismatch nucleotides and the identity of the base pairs adjacent to the tandem mismatches.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{G AC C}} \choose \mbox{\texttt{C CA G}...
...mbox{\texttt{AC}} \choose \mbox{\texttt{CA}}} -adjacent-to-GC\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

Asymmetric tandem mismatches : Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{tandem-mismatch})} =
( \delta{}h_\mathrm{symm...
...ex-2} )}{2}  +
\delta{}h_\mathrm{GG} +
\delta{}h_\mathrm{p}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{symmetric-duplex-1}$ accounts for the enthalpy of a symmetric tandem mismatch composed of the first closing base pair and the first mismatch nucleotides.

$ \delta{}h_\mathrm{symmetric-duplex-2}$ accounts for the enthalpy of a symmetric tandem mismatch composed of the second closing base pair and the second mismatch nucleotides.

$ \delta{}h_\mathrm{GG}$ accounts for a GG pair adjacent to a AA pair or any non canonical pair containing a pyrimidine.

$ \delta{}h_\mathrm{p}$ accounts for an AG or GA pairs adjacent to a UC, CC or CU pair and a UU pair adjacent to an AA pair .

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{A GC C}} \choose \mbox{\texttt{U AU G}...
...lta H {\mbox{\texttt{GA}} -adjacent-to- \mbox{\texttt{CU}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
allsanpey DNA Allawi and SantaLucia (1997)
  only GT Biochemistry 36: 10581-10594
  mismatches Allawi and SantaLucia (1998)
  and TA/TG Biochemistry 37: 2170-2179
  mismatches Allawi and SantaLucia (1998)
    Nuc Acids Res 26: 2694-2701
    Allawi and SantaLucia (1998)
    Biochemistry 37: 9435-9444
    Peyret et al. (1999)
    Biochemistry 38: 3468-3477
tur99 RNA Mathiews et al (1999)
  no adjacent J.Mol.Biol. 288: 911-940
  GU or UG base  
  pairs  

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing one tandem mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNATandemMismatch

Internal loop effect

The internal loops (more than two adjacent mismatches) are taken into account but the two first and positions cannot be mismatched. Moreover the thermodynamic parameters are still not available for every possible cases. In such a case, the program, unable to compute any relevant result, will quit with a warning. Moreover, the thermodynamics of the nucleic acids within the internal loop are salt independent and no salt correction will be applied to it. However, the thermodynamics of the terminal mismatches are salt dependent and a salt correction will be applied to them. The thermodynamic model for DNA and RNA duplexes are similar.

DNA duplexes :Model from John Santalucia, Jr. and Donald Hicks, 2004

\begin{multline*}
\Delta h {(\mbox{internal-loop(n)})} =
\delta{}h_\mathrm{asymm...
...nal-mismatch}  +
\delta{}s_\mathrm{right-terminal-mismatch}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{internal-loop(n)}$ accounts for the internal loop of n nucleotides.

$ \delta{}h_\mathrm{asymmetry}$ accounts for the internal loop asymmetry (when the number of nucleic acid within the internal loop is higher in one of the strand).

$ \delta{}h_\mathrm{left-terminal-mismatch}$ accounts for the identity of the first mismatch nucleotides of the loop.

$ \delta{}h_\mathrm{right-terminal-mismatch}$ accounts for the identity of the last mismatch nucleotides of the loop.

Example : Symmetric internal loop

\begin{multline*}
\Delta H {\mbox{\texttt{G ACCG C}} \choose \mbox{\texttt{C CAT...
...}} +
\Delta S {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}}}\\
\end{multline*}

RNA duplexes :Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{internal-loop(n)})} =
\delta{}h_\mathrm{initi...
...{asymmetry}  +
\delta{}h_\mathrm{first-non-canonical-pairs}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{initiation-loop(n)}$ accounts for the internal loop of n nucleotides.

$ \delta{}h_\mathrm{asymmetry}$ accounts for the internal loop asymmetry (when the number of there is an unequal numbers of nucleotides on each side) with n1 and n2 the number of nucleotides on each strand..

$ \delta{}h_\mathrm{per_AU/GU}$ accounts for each AU or GU base pair adjacent to the internal loop.

$ \delta{}h_\mathrm{first-non-canonical-pairs}$ accounts for each sequence specific first mismatch (bonus). It is not applied to loops of the form 1 x (n-1) with n > 2.

Example : asymmetric internal loop

\begin{multline*}
\Delta H {\mbox{\texttt{A ACCG C}} \choose \mbox{\texttt{U C-U...
...{\mbox{\texttt{per-AU}}} +
(4 - 3)\Delta H {\mbox{asymmetry}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
san04 DNA Santalucia and Hicks (2004)
  missing asymmetry Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
  penalty,  
  not tested  
  with experimental  
  results  
tur06 RNA Lu et al (2006)
  not tested Nucleic Acids Research 34: 4912-4924
  with experimental  
  results  

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing one 1x2 internal loop. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image 1x2InternalLoop

GU wobble base pairs effect

The wobble GU base pairs are taken into account. This pairing is a non-Watson-Crick base pairing between two nucleotides in RNA molecules, but the thermodynamic stability of a wobble base pair is comparable to that of a Watson-Crick base pair. Melting can also compute the thermodynamic of patterns with several adjacent GU base pairs. This program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the GU base pairs.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{pattern-composed-of-GU-b...
...=&\sum \delta{}h_\mathrm{Crick's pair-containing-GU-base-pairs}\\
\end{array}$

Examples : One GU base pair

\begin{multline*}
\Delta H {\mbox{\texttt{GUC}} \choose \mbox{\texttt{CGG}}} =
...
...}} +
\Delta H {\mbox{\texttt{UC}} \choose \mbox{\texttt{GG}}}\\
\end{multline*}

Examples : Two adjacent GU base pairs

\begin{multline*}
\Delta H {\mbox{\texttt{GUGC}} \choose \mbox{\texttt{CGUG}}} =...
...}} +
\Delta H {\mbox{\texttt{UC}} \choose \mbox{\texttt{GG}}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
tur99 RNA Mathiews et al (1999)
    J.Mol.Biol. 288: 911-940
model limits Article
ser12 RNA Serra et al (2012)
    Biochemistry 51: 3508-3522

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing GU base pairs. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image GUBasePairs

Single dangling end effect

The single dangling ends, that is the unmatched terminal nucleotides, can be taken into account, but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible.

For DNA and RNA duplexes, this program computes the hybridisation enthalpy and entropy from the elementary parameters of the Crick's pair containing the single dangling end.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{single-dangling-end}&=&\delta{}h_\mathrm{Crick's-pair-containing-the-dangling-end}\\
\end{array}$

Example : If the duplex is :

GCTAG-
CGATCA

\begin{multline*}
\Delta H {\mbox{\texttt{GCTAG-}} \choose \mbox{\texttt{CGATCCA...
...} +
\Delta H {\mbox{\texttt{G-}} \choose \mbox{\texttt{CA}}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
bom00 DNA Bommarito et al. (2000)
    Nuc Acids Res 28: 1929-1934
sugdna02 DNA Ohmichi et al. (2002)
  only terminal J. Am. Chem. Soc. 124: 10367-10372
  poly A  
  self complementary  
  sequences  
sugrna02 RNA Ohmichi et al. (2002)
  only terminal poly A J. Am. Chem. Soc. 124: 10367-10372
  self complementary  
  sequences  
ser08 RNA O'tool et al. (2006)
  only 3' UA, Nucleic Acids research 34: 3338-3344
  GU and UG terminal Miller et al. (2008)
  base pairs Nucleic Acids research 36: 5652-5659
  only 5' UG and GU  
  terminal base pairs  

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing single dangling ends. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNASingleDanglingEnd

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing single dangling ends. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNASingleDanglingEnd

Double dangling end effect

The double dangling ends, that is the two adjacent unmatched terminal nucleotides, can be taken into account (mostly for RNA sequences). This program computes the hybridisation enthalpy and entropy in two times : First, it computes the energy from the single dangling end as if the duplex contained only a single danging end and then, it adds a bonus for the second dangling end if it is necessary.

\begin{multline*}
\Delta{}h_\mathrm{double-dangling-end} =
\delta{}h_\mathrm{sin...
...gling-end}  +
\delta{}h_\mathrm{bonus-second-dangling-end}\\
\end{multline*}

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{UAC}} \choose \mbox{\texttt{A-}}} =
\...
...{UA}} +
\Delta H {\mbox{bonus-pyrimidine-purine-pyrimidine}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
sugdna02 DNA Ohmichi et al. (2002)
  only terminal J. Am. Chem. Soc. 124: 10367-10372
  poly A  
  self complementary  
  sequences  
sugrna02 RNA Ohmichi et al. (2002)
  only terminal J. Am. Chem. Soc. 124: 10367-10372
  poly A  
  self complementary  
  sequences  
ser05 RNA O'toole et al. (2005)
  depends on RNA 11: 512-516
  the available  
  thermodynamic  
  parameters for  
  single dangling  
  ends  
ser06 RNA O'toole et al. (2006)
    Nucleic Acids research 34: 3338-3344

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing double dangling ends. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNASecondDanglingEnd

Long dangling end effect (poly A)

The long dangling ends, that is all the adjacent unmatched terminal nucleotides, can be taken into account (only for polyA dangling ends for the moment). It is possible to compute the thermodynamic form one to four poly A dangling end. This program computes the hybridisation enthalpy and entropy from the parameters of the long dangling end with the adjacent terminal base pair.

\begin{multline*}
\Delta{}h_\mathrm{long-dangling-end} =
\delta{}h_\mathrm{adjacent-terminal-base-pair+polyA} \\
\end{multline*}

Example :

If the duplex is :

GCTAG--
CGATCAAA

\begin{multline*}
\Delta H {\mbox{\texttt{GCTAG-}} \choose \mbox{\texttt{CGATC...
...\Delta H {\mbox{\texttt{G-}} \choose \mbox{\texttt{CAAA}}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
sugdna02 DNA Ohmichi et al. (2002)
  only terminal J. Am. Chem. Soc. 124: 10367-10372
  poly A  
  self complementary  
  sequences  
sugrna02 RNA Ohmichi et al. (2002)
  only terminal J. Am. Chem. Soc. 124: 10367-10372
  poly A  
  self complementary  
  sequences  

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing long polyA dangling ends. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNALongDanglingEnd

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing long polyA dangling ends. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNALongDanglingEnd

Single bulge loop effect

The single bulge loops, that is the single unmatched internal nucleotides, can be taken into account. , but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible. There are several different models to compute the thermodynamic of single bulge loop:

DNA and RNA duplexes :nearest neighbor model "NNN"

\begin{multline*}
\Delta h {(\mbox{single-bulge-loop})} =
\delta{}h_\mathrm{unpaired-nucleotid+adjacent-base-pairs} \\
\end{multline*}

Example : If the duplex is :

GCTTAGGC
CGA-TCCG

\begin{multline*}
\Delta H {\mbox{\texttt{GCTTAGGC}} \choose \mbox{\texttt{CGA-T...
...
\Delta H {\mbox{\texttt{AGGC}} \choose \mbox{\texttt{TCCG}}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

However, some types of single bulge loop can't be only modelled with a NNN nearest neighbor model and the following models can give more reliable and accurate results (mostly for RNA single bulge loops.)

DNA duplexes :Model from John Santalucia, Jr. and Donald Hicks, 2004

\begin{multline*}
\Delta h {(\mbox{single-bulge-loop})} =
\delta{}h_\mathrm{inte...
...athrm{intervening-NN} +
\delta{}s_\mathrm{closing-AT-penalty}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{bulge-loop-of-1}$ accounts for the bulge loop of 1 nucleotide.

$ \delta{}h_\mathrm{intervening-NN}$ accounts for the intervening base pair stack.

$ \delta{}h_\mathrm{closing-AT-penalty}$ accounts for each AT base pair adjacent to the single bulge loop.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} =
\...
...} +
\Delta S {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

RNA duplexes :Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{single-bulge-loop})} =
\delta{}h_\mathrm{initiation-bulge-loop-of-1} +
\delta{}h_\mathrm{intervening-NN} \\
\end{multline*}

Where :

$ \delta{}h_\mathrm{initiation-bulge-loop-of-1}$ accounts for the initiation of bulge loop of 1 nucleotide.

$ \delta{}h_\mathrm{intervening-NN}$ accounts for the intervening base pair stack.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} =
\...
...} +
\Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$) For further information, see the referenced articles.


model limits Article
tan04 DNA Tanaka et al (2004)
    Biochemistry 43 : 7143-7150
san04 DNA Santalucia and Hicks (2004)
  missing Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
  closing AT  
  penalty  
ser07 RNA Blose et al (2007)
  les reliable Biochemistry 46 : 15123-15135
  results  
  some missing  
  parameters  
tur06 RNA Lu et al (2006)
    Nucleic Acids Research 34: 4912-4924

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing one single bulge loop. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNASingleBulgeLoop

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing one single bulge loop. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNASingleBulgeLoop

long bulge loop effect

The long bulge loops, that is all the adjacent unmatched internal nucleotides, can be taken into account. , but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible. The RNA and DNA thermodynamic models are similar :

DNA duplexes :Model from John Santalucia, Jr. and Donald Hicks, 2004

\begin{multline*}
\Delta h {(\mbox{long-bulge-loop})} =
\delta{}h_\mathrm{closin...
...thrm{bulge-loop-of-n} +
\delta{}s_\mathrm{closing-AT-penalty}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{bulge-loop-of-n}$ accounts for the bulge loop of n nucleotides.

$ \delta{}h_\mathrm{closing-AT-penalty}$ accounts for each AT base pair adjacent to the long bulge loop.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{GACGC}} \choose \mbox{\texttt{C-G}}}...
...e \mbox{\texttt{C-G}}} =
\Delta S {\mbox{bulge-loop-of-3}} \\
\end{multline*}

RNA duplexes : Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{long-bulge-loop})} =
\delta{}h_\mathrm{initiation-bulge-loop-of-n}  +
\delta{}h_\mathrm{per-AU/GU-penalty}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{initiation-bulge-loop-of-n}$ accounts for the initiation of the bulge loop of n nucleotides.

$ \delta{}h_\mathrm{per-AU/GU-penalty}$ accounts for each AU or GU base pair adjacent to the long bulge loop.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{AACGC}} \choose \mbox{\texttt{U-G}}}...
...ulge-loop-of-3}} +
1 \times \Delta H {\mbox{per-AU-penalty}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
san04 DNA Santalucia and Hicks (2004)
  missing closing Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
  AT penalty  
  not tested  
  with experimental  
  results  
tur06 RNA Lu et al (2006)
  not tested Nucleic Acids Research 34: 4912-4924
  with experimental  
  results  

Inosine bases effect

The inosine bases (I) are taken into account, but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible, so the program quit with a warning. For the RNA duplexes, only the thermodynamic parameters for IU base pairs are available for the moment. This program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the inosine base.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{pattern-containing-inosi...
...&\sum
\delta{}h_\mathrm{Crick's pair-containing-inosine-bases}\\
\end{array}$

Examples : One inosine base

\begin{multline*}
\Delta H {\mbox{\texttt{AIC}} \choose \mbox{\texttt{TAG}}} =
...
...}} +
\Delta H {\mbox{\texttt{IC}} \choose \mbox{\texttt{AG}}}\\
\end{multline*}

Examples : Two adjacent base pairs containing inosine

\begin{multline*}
\Delta H {\mbox{\texttt{GIAC}} \choose \mbox{\texttt{CAIG}}} =...
...}} +
\Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{IG}}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
san05 DNA Watkins and Santalucia (2005)
  missing parameters Nucleic acids research 33 : 6258-6267
  for tandem  
  base pairs  
  containing  
  inosine bases  
zno07 RNA Wright et al. (2007)
  only IU base Biochemistry 46 : 4625-4634
  pairs  

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing inosine. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNAInosine

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing inosine. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNAInosine

Azobenzenes effect

The trans azobenzenes (X_T) and cis azobenzenes (X_C) in DNA duplexes are taken into account. Be aware : when the number of cis azobenzenes increases in the sequence, the predictions are less accurate and less reliable.

\begin{multline*}
\Delta{}h_\mathrm{pattern-containing-azobenzene} =
\delta{}h_\mathrm{Crick's pair-containing-azobenzene+adjacent-base-pairs}\\
\end{multline*}

Example : If the duplex is :

GCTX_CAGGC
CGATCCG

\begin{multline*}
\Delta H {\mbox{\texttt{GCTX\_CAGGC}} \choose \mbox{\texttt{CG...
...
\Delta H {\mbox{\texttt{AGGC}} \choose \mbox{\texttt{TCCG}}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
asa05 DNA Asanuma et al. (2005)
  less reliable Nucleic acids Symposium Series 49 : 35-36
  results when  
  the number  
  of cis azobenzene  
  increases  

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing azobenzene. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 2\cdot{}10^{-6}$ M
Image Azobenzene

2-Hydroxyadenine bases effect

The 2-hydroxyadenine bases (A*) in DNA duplexes are taken into account, but only in this two different sequence contexts : 5' GA*C 3' and 5' TA*A 3'. The program computes the enthalpy and the entropy in two times : first it computes the enthalpy and entropy of the two Crick's pairs containing the hydroxyadenine as if the base pair containing the hydroxyadenine was a simple AT base pair, and then it computes the hydroxyadenine increments.

\begin{multline*}
\Delta{}h_\mathrm{pattern-containing-hydroxyadenine} =
\sum \d...
...h-AT-base-pair}  +
\delta{}h_\mathrm{hydroxyadenine-increment}
\end{multline*}

Examples

\begin{multline*}
\Delta H {\mbox{\texttt{GA*C}} \choose \mbox{\texttt{CCG}}} = ...
...x{\texttt{CG}}}  +
\Delta H {\mbox{increment-for-GA*C/CCG}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
sug01 DNA Kawakami et al.(2001)
  only in 5' Nucleic acids research 29 : 3289-3296
  GA*C 3'  
  and 5' TA*A  
  contexts  

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing hydroxyadenine. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image Hydroxyadenine

Single Locked nucleic acid effect

The locked nucleic acids (AL, GL, CL, TL) in DNA duplexes are taken into account.

DNA duplexes : Model from McTigue et al., 2004

The program computes the enthalpy and the entropy in two times : first it computes the enthalpy and entropy of the two Crick's pairs containing the locked nucleic acid as if the locked nucleic acid was a simple nucleic acid, and then it computes the locked nucleic acid increments for each Crick's base pair containing the locked nucleic acid.

\begin{multline*}
\Delta{}h_\mathrm{pattern-containing-Locked-Nucleic-Acid} =
\s...
...elta{}h_\mathrm{increment-Crick's pair-with-Locked-Nucleic-Acid}
\end{multline*}

Examples

\begin{multline*}
\Delta H {\mbox{\texttt{GALC}} \choose \mbox{\texttt{CTG}}} = ...
...crement-for-GAL/CT}} +
\Delta H {\mbox{increment-for-ALC/TG}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

DNA duplexes : Model from Owczarzy et al., 2011

The program computes the enthalpy and the entropy following the same nearest-neighbor formula as for perfectly matching Crick's pairs.

Examples

\begin{multline*}
\Delta H {\mbox{\texttt{GALC}} \choose \mbox{\texttt{CTG}}} = ...
... +
\Delta H {\mbox{\texttt{ALC}} \choose \mbox{\texttt{CG}}} \\
\end{multline*}

For further information, see the referenced articles.


model limits Article
mct04 DNA McTigue et al.(2004)
    Biochemistry 43 : 5388-5405
owc11 DNA Owczarzy et al.(2011)
    Biochemistry 50 : 9352-9367

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing single Locked Nucleic Acid. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 5\cdot{}10^{-6}$ M
Image LockedNucleicAcid

Consecutive Locked nucleic acids effect

The consecutive locked nucleic acids (AL, GL, CL, TL) in DNA duplexes are taken into account. The program computes the enthalpy and the entropy following the same nearest-neighbor formula as for perfectly matching Crick's pairs.

Examples

\begin{multline*}
\Delta H {\mbox{\texttt{GALCLC}} \choose \mbox{\texttt{CTGG}}}...
... +
\Delta H {\mbox{\texttt{CLC}} \choose \mbox{\texttt{GG}}} \\
\end{multline*}

For further information, see the referenced articles.


model limits Article
owc11 DNA Owczarzy et al.(2011)
    Biochemistry 50 : 9352-9367

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing consecutive Locked Nucleic Acids. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 2\cdot{}10^{-6}$ M
Image TandemLockedNucleicAcids

Consecutive Locked nucleic acids with a single mismatch effect

The consecutive locked nucleic acids with a single mismatch (AL, GL, CL, TL) in DNA duplexes are taken into account. The program computes the enthalpy and the entropy following the same nearest-neighbor formula as for perfectly matching Crick's pairs.

Examples

\begin{multline*}
\Delta H {\mbox{\texttt{GALCLGLC}} \choose \mbox{\texttt{CTTCG...
...}
\Delta H {\mbox{\texttt{GLC}} \choose \mbox{\texttt{CG}}} \\
\end{multline*}

For further information, see the referenced articles.


model limits Article
owc11 DNA Owczarzy et al.(2011)
    Biochemistry 50 : 9352-9367

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing consecutive Locked Nucleic Acids and a single mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 2\cdot{}10^{-6}$ M
Image SingleMismatchLockedNucleicAcid

The melting temperature

Then the melting temperature is computed by the following formula:

Tm = $ \frac{\Delta{}H}{\Delta{}S + R \ln (C_T/F)} - 273.15 $  
       
    Tm in K (for [Na$ ^+$] = 1 M)  

In case of self complementary sequences, if the sequence (5' 3') is a sequence of type G(CNG)xC and x > 4, the sequence mainly turns into hairpin loops and this program will compute the melting temperature with this formula :

Tm = $ \frac{\Delta{}H}{\Delta{}S} - 273.15 $  
       
    Tm in K  

Moreover, no ion correction will be applied to this formula.

Correction for the concentration of nucleic acid

F is 1 in the case of self-complementarity oligonucleotides. If the ODNs are not self-complementary, F is 4 if both strands are present in equivalent amount and F is 1 if one strand is in excess (for instance in PCR experiments). As a matter of facts, when the oligonucleotides are not self-complementary, the formula in the denominator is $ C_{\mbox{max}} - C_{\mbox{min}}/2$ where $ C_{\mbox{max}}$ is the concentration of the strand in excess and $ C_{\mbox{min}}$ the concentration of the other strand. If the excess is sufficient, the total concentration is equivalent to the concentration of the strand in excess. Therefore, if one strand is in excess, the actual formula is effectively $ C_{\mbox{max}} - C_{\mbox{min}}/2$ but if $ C_{\mbox{max}} \gg C_{\mbox{min}}$, $ C_{\mbox{max}} - C_{\mbox{min}}/2$ is equivalent to the total concentration $ C_T$. If $ C_{\mbox{max}}$ is close to $ C_{\mbox{min}}$, $ C_{\mbox{max}} - C_{\mbox{min}}/2$ is equivalent to $ C_T/4$, which is the default correction.

F is 4 by default but note that MELTING can detect self complementary sequences for perfectly matching sequences even though there is(are) dangling end(s). In this case, the program will automatically change F to 1. In addition to that, the computation takes an entropic term to correct for self-complementarity. In case of other self complementary sequences which doesn't match perfetcly, the option -self must be used to inform the program of the self complementarity.

Figure: Comparison of experimental and computed Tm for various sets of DNA self complementary sequences. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNASelfComplementarity

Figure: Comparison of experimental and computed Tm for various sets of RNA self complementary sequences. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNASelfComplementarity

Correction for the concentration of cations

After the program computed the melting temperature for $ [$Na$ ^+]$=1, an ion correction wille be applied either directly on the computed melting temperature or on the computed entropy. In the last case, the melting temperature is computed using the first formula of the Melting temperature section. We must enter at least one of the following ion concentrations : $ [$Na$ ^+]$, $ [$K$ ^+]$, $ [$Tris$ ^+]$ or $ [$Mg$ ^{2+}]$ and several ion corrections are proposed (see the reference table to have more information):

Sodium corrections

  • ahs01

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}+0.847 \times (N - 1) \times \log [\mbox{Na}^+]
$

    Where N is the length of the duplex.
  • kam71

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+(7.95 - 3.06 \times \chi_{GC}) \times \ln [\mbox{Na}^+]
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • marschdot

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (8.75 - 2.83 \times \chi_{GC}) \times \ln [\mbox{Na}^+]
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • owc1904

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (-3.22 \times \chi_{GC} - 6.39) \times \ln [\mbox{Na}^+]
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • owc2004

    $\displaystyle \frac{1}{Tm}=\frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}}+ (3.85 \times \chi_{GC} - 6.18) \times \frac{1}{100000} \times \ln [\mbox{Na}^+]
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • owc2104

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (-4.62 \times \chi_{GC} + 4.52) \times \ln [\mbox{Na}^+]
$

    $\displaystyle - 0.985 \times \ln [($Na$\displaystyle ^+)^2]
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • owc2204

    \begin{multline*}
\frac{1}{Tm}=\frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}}+ (4.29 \times \chi_{GC} - 3.95) \times
\end{multline*}

    \begin{multline*}
\frac{1}{100000} \times \ln [\mbox{Na}^+] +
9.40 \times \frac{1}{1000000} \times \ln [\mbox{Na}^+]
\end{multline*}

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • san96

    $\displaystyle 12.5 \log [$Na$\displaystyle ^+]
$

  • san04

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 0.368 * (N - 1) \times \ln [\mbox{Na}^+]
$

    Where N is the length of the duplex.
  • schlif

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 16.6 \times \log [\mbox{Na}^+]
$

  • tanna06

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g1
$

    Where N is the length of the duplex.

    $\displaystyle g1=a1 + \frac{b1}{N}
$

    $\displaystyle a1= -0.07 \times \ln [$Na$\displaystyle ^+] + 0.012 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    $\displaystyle b1= 0.013 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    item tanna07

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g1
$

    Where N is the length of the duplex.

    $\displaystyle g1=a1 + \frac{b1}{N}
$

    $\displaystyle a1= -0.075 \times \ln [$Na$\displaystyle ^+] + 0.012 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    $\displaystyle b1= 0.018 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

  • wet91

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 16.6 \log \frac{[\mbox{Na}^+]}{1 + 0.7 [\mbox{Na}^+]} + 3.85
$


correction contexts Article
ahs01 DNA von Ahsen et al ,2001
  Na>0 Clinical Chemistry, 47, 1956-1961.
kam71 DNA Frank-Kamenetskii et al. 1971
  Na>=0.069 Biopolymers 10, 2623-2624.
  Na<=1.02  
marschdot DNA Marmur, J., and Doty, P. (1962)
  Na>=0.069 J. Mol. Biol. 5, 109-118.
  Na<=1.02 Blake and Delcourt. (1998) Nucleic Acids Res. 26, 3323-3332
    and corrigendum.
owc1904 DNA Owczarzy et al.,2004
  Na>0 Biochemistry,43, 3537-3554.
owc2004 DNA Owczarzy et al., 2004
  Na>0 Biochemistry, 43, 3537-3554.
owc2104 DNA Owczarzy et al., 2004
  Na>0 Biochemistry, 43, 3537-3554.
owc2204 DNA Owczarzy et al., 2004
  Na>0 Biochemistry, 43, 3537-3554.
owc2204 DNA Owczarzy et al., 2004
  Na>0 Biochemistry,43, 3537-3554.
san96 DNA SantaLucia et al.(1996)
  Na>=0.1 Biochemistry 35 : 3555-3562
san04 DNA Santalucia and Hicks (2004)
  Na>=0.05 Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
  Na<=1.1 John Santalucia, Jr., 1998
    Proc. Natl. Acad. Sci. USA, 95, 1460-1465
  oligonucleotides  
  inferior to 16 bases  
schlif DNA Schildkraut, C., and Lifson, S. (1965)
  Na>=0.07 Biopolymers 3, 195-208.
  Na<=0.12  
tanna06 DNA Tan et al. 2006,
  Na>=0.001 Biophysical Journal, 90, 1175-1190.
  Na<=1  
tanna07 RNA Tan et al, 2007
  Na>=0.003 Biophysical Journal, 92, 3615-3632.
  Na<=1  
wet91 RNA, DNA Wetmur 1991
  and RNA/DNA Critical reviews in biochemistry and molecular
  Na>0 biology, 26, 227-259

Magnesium corrections

  • owcmg08

    $\displaystyle \frac{1}{Tm_{[\mbox{Mg}^{2+}]}} = \frac{1}{Tm_{[\mbox{Na}^+]=1\;\...
...ox{Mg}^{2+}]) + \chi_{GC} (c + d \ln [\mbox{Mg}^{2+}]) + \frac{1}{2 (Nbp-1)}
$

    $\displaystyle (-e + f \ln [$Mg$\displaystyle ^{2+}] + g (\ln [$Mg$\displaystyle ^{2+}])^{2}])
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex. Nbp is the number of base pairs and a, b, c, d, e, f, g fixed to :

    a = 3.92 x $ 10^{-5}$
    b = 9.11 x $ 10^{-6}$
    c = 6.26 x $ 10^{-5}$
    d = 1.42 c $ 10^{-5}$
    e = 4.82 x $ 10^{-4}$
    f = 5.25 x $ 10^{-4}$
    g = 8.31 x $ 10^{-5}$.

  • tanmg06

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g2
$

    Where N is the length of the duplex.

    $\displaystyle g2=a2 + \frac{b2}{(N)^2}
$

    $\displaystyle a2= 0.02 \times \ln [$Mg$\displaystyle ^{2+}] + 0.0068 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    $\displaystyle b2= 1.18 \times \ln [$Mg$\displaystyle ^{2+}] + 0.344 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    item tanmg07

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g2
$

    Where N is the length of the duplex.

    $\displaystyle g2=a2 + \frac{b2}{(N)^2}
$

    $\displaystyle a2= \frac{-0.6}{N} + 0.025 \times \ln [$Mg$\displaystyle ^{2+}] + 0.0068 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    $\displaystyle b2= \ln [$Mg$\displaystyle ^{2+} + 0.38 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$


correction limits Article
oxcmg08 DNA Owczarzy et al.,2008
  Mg>=0.0005 Biochemistry, 47, 5336-5353.
  Mg<=0.6  
tanmg06 DNA Tan et al. 2006
  Mg>=0.0001 Biophysical Journal, 90, 1175-1190.
  Mg<=1  
  oligomer  
  length  
  superior to  
  6 base pairs  
tanmg07 RNA Tan et al, 2007
  Mg>=0.1 Biophysical Journal, 92, 3615-3632.
  Mg<=0.3  

Mixed Na Mg corrections

  • owcmix08

    $\displaystyle \frac{1}{Tm_{[\mbox{Mg}^{2+}]}} = \frac{1}{Tm_{[\mbox{Na}^+]=1\;\...
...ox{Mg}^{2+}]) + \chi_{GC} (c + d \ln [\mbox{Mg}^{2+}]) + \frac{1}{2 (Nbp-1)}
$

    $\displaystyle (-e + f \ln [$Mg$\displaystyle ^{2+}] + g (\ln [$Mg$\displaystyle ^{2+}])^{2}])
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex. Nbp is the number of base pairs. b, c, e, f are fixed as in the magnesium correction owcmg08.

    $\displaystyle a = 3.92\cdot{}10^{-5} (0.843 - 0.352 [$Mon$\displaystyle ^+]^{0.5} \ln [$Mon$\displaystyle ^+])
$

    $\displaystyle d = 1.42\cdot{}10^{-5} (1.279 - 4.03\cdot{}10^{-3} \ln [$Mon$\displaystyle ^+] -
8.03\cdot{}10^{-3} \ln [$Mon$\displaystyle ^+]^{2})
$

    $\displaystyle g = 8.31\cdot{}10^{-5} (0.486 - 0.258 \ln [$Mon$\displaystyle ^+] + 5.25\cdot{}10^{-3}
\ln [$Mon$\displaystyle ^+]^{3}
$

  • tanmix07

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times ((N - 1) \times (x1 \times g1 + x2 \times g2) + g12))
$

    Where N is the length of the duplex.

    $\displaystyle g12 = -0.6 \times x1 \times x2 \times \ln [$Na$\displaystyle ^+] \times \frac{\ln [(\frac{1}{x1} - 1) \times \mbox{Na}^+]}{N}
$

    See what is g1 and g2 in the sodium corrections tanna06 and tanna07 (g1) and magnesium corrections tanmg06 and tanmg07 (g2). Formula representing the fractional contribution of Na+ ions.

    $\displaystyle x1 = \frac{[\mbox{Na}^+]}{(\mbox{Na}^+ + (\frac{8.1 - 32.4}{N}) \times (5.2 - \ln [\mbox{Na}^+]) \times \mbox{Mg}^{2+})}
$

    Formula representing the fractional contribution of Mg2+ ions.

    $\displaystyle x2= 1-x1
$


correction limits Article
oxcmix08 DNA Owczarzy et al.,2008
  Mg>=0.0005 Biochemistry, 47, 5336-5353.
  Mg<=0.6  
  Na+K+Tris/2>0  
tanmix07 DNA Tan et al, 2007
  and RNA Biophysical Journal, 92, 3615-3632.
  Mg>=0.1  
  Mg<=0.3  
  Na+K+Tris/2>=0.1  
  Na+K+Tris/2<=0.3  

If the user doesn't enter any ion correction, the algorithm from Owczarzy et al. (2008) will be used by default :

$\displaystyle [$Mon$\displaystyle ^+] = [$Na$\displaystyle ^+] + [$k$\displaystyle ^+] + [$Tris$\displaystyle ^+]
$

Where $ [$Tris$ ^+]$ is equal to half of total tris buffer concentration. (in the option -t, it is the Tris buffer concentration which is entered).

  • if $ [$Mon$ ^+]$ = 0, a default sodium correction will be used.
  • if $ [$Mg$ ^{2+}]^0.5$ / $ [$Mon$ ^+]$ < 0.22, a default sodium correction is used. Monovalent ion influence is dominant, divalent cations can be disregarded.
  • if $ [$Mg$ ^{2+}]^0.5$ / $ [$Mon$ ^+]$ >= 0.22 and $ [$Mg$ ^{2+}]^0.5$ / $ [$Mon$ ^+]$ < 6, a default mixed Na Mg correction is used. We can have a competitive DNA or RNA binding between monovalent and divalent cations.
  • if $ [$Mg$ ^{2+}]^0.5$ / $ [$Mon$ ^+]$ >= 6, a default magnesium correction is used. Divalent cation influence is dominant, monovalent cations can be disregarded.

Moreover, if the user wants to use a sodium correction but also enters a potassium, Tris buffer and/or a magnesium concentration, a sodium equivalent concentration which takes into account the other ion concentrations is computed before applying the sodium correction. Several sodium equivalence ready to use are proposed by this program :

  • ahs01

    $\displaystyle [$NaEq$\displaystyle ^+] = [$Na$\displaystyle ^+] + [$K$\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+3.79 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]}
$

  • mit96

    $\displaystyle [$NaEq$\displaystyle ^+] = [$Na$\displaystyle ^+] + [$K$\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+4 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]}
$

  • pey00

    $\displaystyle [$NaEq$\displaystyle ^+] = [$Na$\displaystyle ^+] + [$K$\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+3.3 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]}
$

For further information, see the referenced articles :

correction limits Article
ahs01 DNA von Ahsen et al. 2001
    Clinical Chemistry, 47, 1956-1961.
mit96 DNA Mitsuhashi. et al, 1996
    J. Clin. Lab. Anal, 10, 277-284.
pey00 DNA Peyret, 2000
    Ph.D Thesis, Section .5.4.2, 128, Wayne State
    University, Detroit, MI

Correction for the concentration of denaturing agents

MELTING is currently accurate when the hybridisation is performed at pH $ 7\pm 1$, but some temperature corrections for the formamide and DMSO concentrations exists and can be applied. However, these corrections are rough approximations and results accuracy may be lost.

DMSO corrections, DMSO in %

  • ahs01

    $\displaystyle Tm=Tm(DMSO=0)-0.75 \times DMSO
$

  • cul76

    $\displaystyle Tm=Tm(DMSO=0)-0.5 \times DMSO
$

  • esc80

    $\displaystyle Tm=Tm(DMSO=0)-0.675 \times DMSO
$

  • mus81

    $\displaystyle Tm=Tm(DMSO=0)-0.6 \times DMSO
$

For further information, see the referenced articles :

correction limits Article
ahs01 DNA von Ahsen et al. 2001
  not tested Clinical Chemistry, 47, 1956-1961.
  with experimental  
  values  
cul76 DNA Cullen et al., 1976
  not tested 3, 49-62.
  with experimental  
  values  
esc80 DNA Escara et al., 1980
  not tested 19, 1315-1327.
  with experimental  
  values  
mus80 DNA Musielski et al., 1981
  not tested Z allg Microbiol 1981; 21, 447-456.
  with experimental  
  values  

formamide corrections

  • bla96

    $\displaystyle Tm=Tm(formamide=0)+ (0.453 \times \chi_{GC} - 2.88) \times formamide
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the sequence. formamide is in mol/L
  • lincorr

    $\displaystyle Tm=Tm(formamide=0)-0.65 \times formamide
$

    Where formamide is in %.

For further information, see the referenced articles :

correction limits Article
bla96 DNA Blake and Delcourt, 1996
  not tested Vol. 24, No. 11 2095-2103
  with experimental  
  values  
  formamide in mol/L  
lincorr DNA McConaughy et al., 1969
  not tested Biochemistry 8, 3289-3295.
  with experimental Record, M.T., Jr, 1967
  in % Biopolymers, 5, 975-992.
  values Casey et al, 1977
  Formamide in Nucleic acids research, 4, 1539-1532.
  % Hutton, 1977
    Nucleic acids research, 4, 3537-3555.

Long sequences

It is important to realise that the nearest-neighbor approach has been established on small oligonucleotides. Therefore the use of MELTING in the non-approximative mode is really accurate only for relatively short sequences (Although if the sequences are two short, let's say $ <$ 6 bp, the influence of extremities becomes too important and the reliability decreases a lot). For long sequences an approximative mode has been designed. This mode is launched if the sequence length is higher than the value given by the option -T (the default threshold is 60 bp).

The melting temperature can be computed by one of the following formulas:

  • ahs01

    $\displaystyle Tm = 80.4 + 0.345 \times \%GC + \log[$Na$\displaystyle ^+] \times (17.0 - 0.135 \times \%GC) - \frac{550}{size}
$

  • che93

    $\displaystyle Tm = 69.3 + 0.41 \times \%GC - \frac{650}{size}
$

  • che93corr

    $\displaystyle Tm = 69.3 + 0.41 \times \%GC - \frac{535}{size}
$

  • marschdot

    $\displaystyle Tm = 81.5 + 16.6 \times \log[$Na$\displaystyle ^+] + 0.41 \times \%GC - \frac{675}{size}
$

  • owe69

    $\displaystyle Tm = 87.16 + 0.345 \times \%GC + \log[$Na$\displaystyle ^+] \times (20.17 - 0.066 \times \%GC)
$

  • san98

    $\displaystyle Tm = 77.1 + 11.7 \times \log[$Na$\displaystyle ^+] + 0.41 \times \%GC - \frac{528}{size}
$

  • wetdna91

    $\displaystyle Tm = 81.5 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.41\% GC - \frac{500}{size}
- \%Mismatching
$

  • wetrna91

    $\displaystyle Tm = 78 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.7\% GC - \frac{500}{size}
- \%Mismatching
$

  • wetdnarna91

    $\displaystyle Tm = 67 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.8\% GC - \frac{500}{size}
- \%Mismatching
$

For further information, see the referenced articles :

formula limits Article
ahs01 DNA von Ahsen et al. 2001
  no mismatch Clinical Chemistry, 47, 1956-1961.
che93 DNA Marmur et al., 1962
  no mismatch Journal of molecular biology, 5, 109-118.
  Na=0 Chester N et al. 1993
  Mg=0.0015 Analytical Biochemistry, 209, 284-290.
  Tris=0.01  
  K=0.05  
che93corr DNA Marmur et al., 1962
  no mismatch Journal of molecular biology, 5, 109-118.
  Na=0 Chester N et al. 1993
  Mg=0.0015 Analytical Biochemistry, 209, 284-290.
  Tris=0.01 Nicolas Von Ahsen et al. 2001
  K=0.05 Clinical Chemistry, 47, 1956-1961.
marschdot DNA Wetmur,1991
  no mismatch Critical reviews in biochemistry
    and molecular biology, 26, 227-259
    Marmur et al., 1962
    Journal of molecular biology, 5, 109-118.
    Chester et al., 1993
    Analytical Biochemistry, 209, 284-290.
    Schildkraut et al., 1965
    Biopolymers, 3, 95-110.
    Wahl et al., 1987
    Methods Enzymol;152:399 - 407.
    Britten et al.,1974
    Methods Enzymol ;29:363-418.
    Hall et al., 1980
    J Mol Evol ;16:95-110.
owe69 DNA Owen et al., 1969
  no mismatch Biopolymers, 7:503-16.
    Frank-Kamenetskii,1971
    Biopolymers;10:2623- 4.
    Blake, 1996
    Encyclopedia of molecular biology and
    molecular medicine, Vol. 2., :1-19.
    Blake et al.,1998
    Nucleic Acids Res;26:3323-32.
san98 DNA Santalucia, 1998
  no mismatch Proc Nacl Acad Sci USA
    95, 1460-1465.
    von Ahsen et al. 2001,
    Clinical Chemistry, 47, 1956-1961.
wetdna91 DNA Wetmur,1991,
    Critical reviews in biochemistry
    and molecular biology, 26, 227-259
wetrna91 RNA Wetmur,1991,
    Critical reviews in biochemistry
    and molecular biology, 26, 227-259
wetdnarna91 DNA/RNA Wetmur,1991,
    Critical reviews in biochemistry
    and molecular biology, 26, 227-259

Figure: Comparison of experimental and computed Tm for various sets of DNA approximative formulas. $ [$Na$ ^+] = 1$ M
Image DNAApproximativeMode

Figure: Comparison of experimental and computed Tm for various sets of RNA approximative formulas. $ [$Na$ ^+] = 1$ M
Image RNAApproximativeMode

Figure: Comparison of experimental and computed Tm for various sets of DNARNA approximative formulas. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 4\cdot{}10^{-4}$ M
Image DNARNAApproximativeMode

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41
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See Also

New versions and related material can be found at

http://www.pasteur.fr/recherche/unites/neubiomol/meltinghome.html

https://sourceforge.net/projects/melting/

http://www.ebi.ac.uk/compneur-srv/melting/

You can use MELTING through a web server at http://bioweb.pasteur.fr/seqanal/interfaces/melting.htmlhttp://www.ebi.ac.uk/compneur-srv/melting/melt.php

Copyright

Melting is copyright ©1997, 2014 by Nicolas Le Novère, Marine Dumousseau and William John Gowers.

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA

Acknowledgements

Thanks to Richard Owczarzy for reporting typos in several thermodynamic parameters and reporting new public parameters. Nicolas Joly is an efficient and kind debugger and advisor. Catherine Letondal wrote the HTML interface to melting. Thanks to Nirav Merchant, Taejoon Kwon, Leo Schalkwyk, Mauro Petrillo, Andrew Thompson, Wong Chee Hong, Ivano Zara for their bug fixes and comments. Thanks to Richard Owczarzy for his magnesium correction. Thanks to Charles Plessy for the graphical interface files. Thanks to Daniel McGreal for the SOAP interface of MELTING at the EMBL-EBI. Thanks to Nicolas Rodriguez for the current web interface and finally thanks to the usenet helpers, particularly Olivier Dehon and Nicolas Chuche.

Authors

Nicolas Le Novère, Marine Dumousseau and William John Gowers,
EMBL-EBI, Wellcome-Trust Genome Campus Hinxton Cambridge, CB10 1SD, UK n.lenovere@gmail.com

History

The Java version has been rewriten from the beginning. See the file ChangeLog for the changes of the versions 4 and more recent.

About this document ...

MELTING - nearest-neighbor computation of nucleic acid hybridation

This document was generated using the LaTeX2HTML translator Version 2008 (1.71)

Copyright © 1993, 1994, 1995, 1996, Nikos Drakos, Computer Based Learning Unit, University of Leeds.
Copyright © 1997, 1998, 1999, Ross Moore, Mathematics Department, Macquarie University, Sydney.

The command line arguments were:
latex2html -split 1 -dir html/ -local_icons melting.tex

The translation was initiated by Marine on 2014-08-08

Marine 2014-08-08
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(/usr/share/texlive/texmf-dist/tex/latex/psnfss/omlztmcm.fd File: omlztmcm.fd 2000/01/03 Fontinst v1.801 font definitions for OML/ztmcm. ) LaTeX Font Info: Try loading font information for OMS+ztmcm on input line 15 8. (/usr/share/texlive/texmf-dist/tex/latex/psnfss/omsztmcm.fd File: omsztmcm.fd 2000/01/03 Fontinst v1.801 font definitions for OMS/ztmcm. ) LaTeX Font Info: Try loading font information for OMX+ztmcm on input line 15 8. (/usr/share/texlive/texmf-dist/tex/latex/psnfss/omxztmcm.fd File: omxztmcm.fd 2000/01/03 Fontinst v1.801 font definitions for OMX/ztmcm. ) LaTeX Font Info: Try loading font information for OT1+ptm on input line 158. (/usr/share/texlive/texmf-dist/tex/latex/psnfss/ot1ptm.fd File: ot1ptm.fd 2001/06/04 font definitions for OT1/ptm. ) LaTeX Font Info: Font shape `OT1/ptm/bx/n' in size <10> not available (Font) Font shape `OT1/ptm/b/n' tried instead on input line 158. 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Otherwise just continue, and I'll forget about whatever was undefined. ! Missing number, treated as zero. @ l.176 $ [\unhbox \voidb@ x \hbox {nucleic acid}] = 1\cdot {}10^{-4}$% A number should have been here; I inserted `0'. (If you can't figure out why I needed to see a number, look up `weird error' in the index to The TeXbook.) l2hSize :tex2html_wrap_inline4571:9.08043pt::9.08043pt::110.47054pt. [4 ] ! Undefined control sequence. l.182 $ [\unhbox \voidb @x \hbox {nucleic acid}] = 2\cdot {}10^{-6}$% The control sequence at the end of the top line of your error message was never \def'ed. If you have misspelled it (e.g., `\hobx'), type `I' and the correct spelling (e.g., `I\hbox'). Otherwise just continue, and I'll forget about whatever was undefined. ! Missing number, treated as zero. @ l.182 $ [\unhbox \voidb@ x \hbox {nucleic acid}] = 2\cdot {}10^{-6}$% A number should have been here; I inserted `0'. 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FiəvM :ĈIV됨ݭyqrQ27'5,y oF:,C m5A vD9]|b"Ӧh;o>ΔkohC#N,!®gP}$ {kHbh/TEfmpEBŎIbe걬'o1jV^wXbĈXG*ʋtUS$bʣjRO]{ב妿 >UvӴ*!ݵcF]N^`mkTQcz3?`E;WMҭj0Hw4?@=!ޡ@8p8p;gw<9H+fu^_5f{X C@C7śf_-Iy"g^qwfeu!A)*rpWysij-ް] 7`T$p,ѕ:9SF3s9LRȕLa;u~-GQjZ"(%3',҉rjD {#P#Z 9}&b,9W{Ox7 >UywþOVȑ@aH|I?A5#p>Ԑջ#0IO*㵰ARW.Nh= cV+[s‰4ќ%FY )EMΒy3FZsV4 ?/B_Nʬ<z"HJuYs \Qy{%ԸflŲ3n0@=c=|Y^ ZZ:`zUŴv, C=ݴ%rQ_Ȃ߹dwzZCxՖέI.%>kSn>~REI3V."zw/Oi>x|3ԳcR.ꩱ[1a傫 ־*x]JzfO{X8}6Ygtv _ž׋VW'&\UUmZ3^8;]U{]qI<o9˴ 2v{oES3ו_k!\j/<־jqeUԇq)<gq:IENDB`MELTING5.2.0/doc/html/img116.png0000644000175000017500000000070012371207646015300 0ustar marinemarinePNG  IHDR; )-N0PLTEMJK# b``mkkXUV856C@@wuv.*+ Ė`tRNS@f>IDAT(c`Qf..L*&"D `?C avc"#u"?2*}x'8DO R _)o'J0L LVe}\7n[I masqL|ޝ)kk**A\|[wwXv\tYo8^DI9F@}yAAc]+IENDB`MELTING5.2.0/doc/html/img186.png0000644000175000017500000000467212371207646015323 0ustar marinemarinePNG  IHDR7Z3PLTEMJK# b``mkkXUV856KHHC@@wuv.*+ptRNS@f 5IDATx\ o"_{jL{uEN8umji@ܖQc "B:Ԍ."yKQ(pOn1Z{)e@ȅ5ȶ1ɚv=Q4p5Tu=@ _*tcȵ KY,L j:O5lO?8Qуp<#:I |*Y68mcpf-(AoօSIny ёR+Mɛ4ॡjd+Dsn|ԣMS-07Jܢm?R<~Iq*0s 3x!:- AAMI]o?P&}aTTt㡹v&J$kNJmGS~…c\/y(`rP=2;(.Z|xqz-}~uq6(e*W ஥q.W X+A4oMw.{ $NT_˺"FIP\_S@)CSb)iShT44jgzo'XMuȒ:pXx I2&KNH:-8)Kv_;|; $key = q/{multline*}Deltah{(mbox{single-mismatch})}=delta{}h_mathrm{initiation-loop-of-2}hrm{per-AUslashGU}+delta{}h_mathrm{GG}+delta{}h_mathrm{RUslashYU}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{single-mismatch})} =
\delta{}h_\mathrm{initia...
...per-AU/GU} +
\delta{}h_\mathrm{GG} +
\delta{}h_\mathrm{RU/YU}\\\\
\end{multline*}|; $key = q/{multline*}DeltaH{mbox{texttt{AGCC}}choosembox{texttt{UAUG}}}=(DeltaH{mbox{texttttt{CCUG}}}+DeltaH{mbox{texttt{GA}}-adjacent-to-mbox{texttt{CU}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{A GC C}} \choose \mbox{\texttt{U AU G}...
...lta H {\mbox{\texttt{GA}} -adjacent-to- \mbox{\texttt{CU}} } \\\\
\end{multline*}|; $key = q/^+];MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ^+]$|; $key = q/{multline*}Delta{}h_mathrm{long-dangling-end}=delta{}h_mathrm{adjacent-terminal-base-pair+polyA}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta{}h_\mathrm{long-dangling-end} =
\delta{}h_\mathrm{adjacent-terminal-base-pair+polyA} \\\\
\end{multline*}|; $key = q/10^{-5};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ 10^{-5}$|; $key = q/displaystyleTm=69.3+0.41times%GC-frac{650}{size};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm = 69.3 + 0.41 \times \%GC - \frac{650}{size}
$|; $key = q/delta{}h_mathrm{mismatch-NNinteraction};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{mismatch-NN interaction}$|; $key = q/displaystyle^{2+}]+g(ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^{2+}] + g (\ln [$|; $key = q/delta{}h_mathrm{left-terminal-mismatch};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{left-terminal-mismatch}$|; $key = q/displaystyle^+]+0.41times%GC-frac{675}{size};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+] + 0.41 \times \%GC - \frac{675}{size}
$|; $key = q/[unhboxvoidb@xhbox{nucleicacid}]=1cdot{}10^{-4};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ [\unhbox \voidb@x \hbox {nucleic acid}] = 1\cdot {}10^{-4}$|; $key = q/displaystyleTm=Tm_{[mbox{Na}^+]=1;mathrm{M}}+(8.75-2.83timeschi_{GC})timesln[mbox{Na}^+];MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (8.75 - 2.83 \times \chi_{GC}) \times \ln [\mbox{Na}^+]
$|; $key = q/7pm1;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ 7\pm 1$|; $key = q/delta{}h_mathrm{closing-AT-penalty};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{closing-AT-penalty}$|; $key = q/delta{}h_mathrm{RUslashYU};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{RU/YU}$|; $key = q/{multline*}Deltah{(mbox{internal-loop(n)})}=delta{}h_mathrm{asymmetry}+delta{}h_{left-terminal-mismatch}+delta{}s_mathrm{right-terminal-mismatch}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{internal-loop(n)})} =
\delta{}h_\mathrm{asymm...
...nal-mismatch}  +
\delta{}s_\mathrm{right-terminal-mismatch}\\\\
\end{multline*}|; $key = q/delta{}h_mathrm{intervening-NN};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{intervening-NN}$|; $key = q/displaystyleDelta{}S=Delta{}S_{[mbox{Na}^+]=1;mathrm{M}}+0.847times(N-1)timeslog[mbox{Na}^+];MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}+0.847 \times (N - 1) \times \log [\mbox{Na}^+]
$|; $key = q/{multline*}DeltaH{mbox{texttt{GACGC}}choosembox{texttt{C---G}}}=0DeltaS{mbox{text{GACGC}}choosembox{texttt{C---G}}}=DeltaS{mbox{bulge-loop-of-3}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GACGC}} \choose \mbox{\texttt{C-G}}}...
...e \mbox{\texttt{C-G}}} =
\Delta S {\mbox{bulge-loop-of-3}} \\\\
\end{multline*}|; $key = q/{multline*}DeltaH{mbox{texttt{GCTAG-}}choosembox{texttt{CGATCCA}}}=DeltaH{mbox{px{texttt{CGATCC}}}+DeltaH{mbox{texttt{G-}}choosembox{texttt{CA}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GCTAG-}} \choose \mbox{\texttt{CGATCCA...
...} +
\Delta H {\mbox{\texttt{G-}} \choose \mbox{\texttt{CA}}} \\\\
\end{multline*}|; $key = q/{multline*}DeltaH{mbox{texttt{GA*C}}choosembox{texttt{CCG}}}=DeltaH{mbox{texttt{}choosembox{texttt{CG}}}+DeltaH{mbox{increment-for-GA*CslashCCG}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GA*C}} \choose \mbox{\texttt{CCG}}} = ...
...x{\texttt{CG}}}  +
\Delta H {\mbox{increment-for-GA*C/CCG}}\\\\
\end{multline*}|; $key = q/displaystyleTm=Tm_{[mbox{Na}^+]=1;mathrm{M}}+16.6logfrac{[mbox{Na}^+]}{1+0.7[mbox{Na}^+]}+3.85;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 16.6 \log \frac{[\mbox{Na}^+]}{1 + 0.7 [\mbox{Na}^+]} + 3.85
$|; $key = q/displaystyle^+]timesfrac{ln[(frac{1}{x1}-1)timesmbox{Na}^+]}{N};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+] \times \frac{\ln [(\frac{1}{x1} - 1) \times \mbox{Na}^+]}{N}
$|; $key = q/displaystyleTm=81.5+16.6timeslog[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm = 81.5 + 16.6 \times \log[$|; $key = q/delta{}h_mathrm{initiation-loop(n)};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{initiation-loop(n)}$|; $key = q/^{2+}]^0.5;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ^{2+}]^0.5$|; $key = q/displaystyleTm=77.1+11.7timeslog[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm = 77.1 + 11.7 \times \log[$|; $key = q/displaystyleb1=0.018times(ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle b1= 0.018 \times (\ln [$|; $key = q/displaystyleTm=Tm_{[mbox{Na}^+]=1;mathrm{M}}+(-4.62timeschi_{GC}+4.52)timesln[mbox{Na}^+];MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (-4.62 \times \chi_{GC} + 4.52) \times \ln [\mbox{Na}^+]
$|; $key = q/{multline*}Deltah{(mbox{single-bulge-loop})}=delta{}h_mathrm{intervening-NN}+dellta{}s_mathrm{intervening-NN}+delta{}s_mathrm{closing-AT-penalty}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{single-bulge-loop})} =
\delta{}h_\mathrm{inte...
...athrm{intervening-NN} +
\delta{}s_\mathrm{closing-AT-penalty}\\\\
\end{multline*}|; $key = q/{multline*}DeltaH{mbox{texttt{UAC}}choosembox{texttt{A--}}}=DeltaH{mbox{UA}}+DeltaH{mbox{bonus-pyrimidine-purine-pyrimidine}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{UAC}} \choose \mbox{\texttt{A-}}} =
\...
...{UA}} +
\Delta H {\mbox{bonus-pyrimidine-purine-pyrimidine}} \\\\
\end{multline*}|; $key = q/delta{}h_mathrm{symmetric-duplex-1};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{symmetric-duplex-1}$|; $key = q/displaystyleTm=Tm(DMSO=0)-0.675timesDMSO;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm(DMSO=0)-0.675 \times DMSO
$|; $key = q/displaystyle^+]times(17.0-0.135times%GC)-frac{550}{size};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+] \times (17.0 - 0.135 \times \%GC) - \frac{550}{size}
$|; $key = q/delta{}h_mathrm{per-AUslashGU};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{per-AU/GU}$|; $key = q/{multline*}Deltah{(mbox{tandem-mismatch})}=delta{}h_mathrm{tandem-mismatch+closing-base-pairs}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{tandem-mismatch})} =
\delta{}h_\mathrm{tandem-mismatch+closing-base-pairs} \\\\
\end{multline*}|; $key = q/displaystyle{array}[t]{ccc}Delta{}h_mathrm{pattern-composed-of-GU-base-pairs}&=&sumdelta{}h_mathrm{Crick'spair-containing-GU-base-pairs}{array};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{pattern-composed-of-GU-b...
...=&\sum \delta{}h_\mathrm{Crick's pair-containing-GU-base-pairs}\\\\
\end{array}$|; $key = q/displaystyleg2=a2+frac{b2}{(N)^2};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle g2=a2 + \frac{b2}{(N)^2}
$|; $key = q/{multline*}DeltaH{mbox{texttt{GACC}}choosembox{texttt{CCAG}}}=DeltaH{mbox{texttt{AC}}choosembox{texttt{CA}}}-adjacent-to-GC{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{G AC C}} \choose \mbox{\texttt{C CA G}...
...mbox{\texttt{AC}} \choose \mbox{\texttt{CA}}} -adjacent-to-GC\\\\
\end{multline*}|; $key = q/{multline*}Delta{}h_mathrm{pattern-containing-hydroxyadenine}=sumdelta{}h_mathrmh-AT-base-pair}+delta{}h_mathrm{hydroxyadenine-increment}{multline*};MSF=1.6;AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta{}h_\mathrm{pattern-containing-hydroxyadenine} =
\sum \d...
...h-AT-base-pair}  +
\delta{}h_\mathrm{hydroxyadenine-increment}
\end{multline*}|; $key = q/displaystyle^{2+}]+0.0068times(ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^{2+}] + 0.0068 \times (\ln [$|; $key = q/{multline*}DeltaH{mbox{texttt{GAC}}choosembox{texttt{C-G}}}=DeltaH{mbox{texttt{G{bulge-loop-of-1}}+DeltaS{mbox{texttt{GC}}choosembox{texttt{CG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} =
\...
...} +
\Delta S {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\\\
\end{multline*}|; $key = q/delta{}h_mathrm{initiation-bulge-loop-of-1};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{initiation-bulge-loop-of-1}$|; $key = q/{multline*}Deltah{(mbox{long-bulge-loop})}=delta{}h_mathrm{closing-AT-penalty}Deta{}s_mathrm{bulge-loop-of-n}+delta{}s_mathrm{closing-AT-penalty}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{long-bulge-loop})} =
\delta{}h_\mathrm{closin...
...thrm{bulge-loop-of-n} +
\delta{}s_\mathrm{closing-AT-penalty}\\\\
\end{multline*}|; $key = q/{multline*}Deltah{(mbox{single-bulge-loop})}=delta{}h_mathrm{initiation-bulge-loop-of-1}+delta{}h_mathrm{intervening-NN}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{single-bulge-loop})} =
\delta{}h_\mathrm{initiation-bulge-loop-of-1} +
\delta{}h_\mathrm{intervening-NN} \\\\
\end{multline*}|; $key = q/{multline*}frac{1}{100000}timesln[mbox{Na}^+]+9.40timesfrac{1}{1000000}timesln[mbox{Na}^+]{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\frac{1}{100000} \times \ln [\mbox{Na}^+] +
9.40 \times \frac{1}{1000000} \times \ln [\mbox{Na}^+]
\end{multline*}|; $key = q/{multline*}DeltaH{mbox{texttt{GALCLC}}choosembox{texttt{CTGG}}}=DeltaH{mbox{textmbox{texttt{TG}}}+DeltaH{mbox{texttt{CLC}}choosembox{texttt{GG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GALCLC}} \choose \mbox{\texttt{CTGG}}}...
... +
\Delta H {\mbox{\texttt{CLC}} \choose \mbox{\texttt{GG}}} \\\\
\end{multline*}|; $key = q/C_{mbox{max}};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ C_{\mbox{max}}$|; $key = q/displaystylex1=frac{[mbox{Na}^+]}{(mbox{Na}^++(frac{8.1-32.4}{N})times(5.2-ln[mbox{Na}^+])timesmbox{Mg}^{2+})};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle x1 = \frac{[\mbox{Na}^+]}{(\mbox{Na}^+ + (\frac{8.1 - 32.4}{N}) \times (5.2 - \ln [\mbox{Na}^+]) \times \mbox{Mg}^{2+})}
$|; $key = q/displaystyleTm=80.4+0.345times%GC+log[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm = 80.4 + 0.345 \times \%GC + \log[$|; $key = q/displaystyleTm=Tm(formamide=0)+(0.453timeschi_{GC}-2.88)timesformamide;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm(formamide=0)+ (0.453 \times \chi_{GC} - 2.88) \times formamide
$|; $key = q/{multline*}DeltaH{mbox{texttt{AIC}}choosembox{texttt{TAG}}}=DeltaH{mbox{texttt{Aembox{texttt{TA}}}+DeltaH{mbox{texttt{IC}}choosembox{texttt{AG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{AIC}} \choose \mbox{\texttt{TAG}}} =
...
...}} +
\Delta H {\mbox{\texttt{IC}} \choose \mbox{\texttt{AG}}}\\\\
\end{multline*}|; $key = q/displaystyle^+]+0.012times(ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+] + 0.012 \times (\ln [$|; $key = q/]=1cdot{}10^{-4};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ] = 1\cdot{}10^{-4}$|; $key = q/]=4cdot{}10^{-4};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ] = 4\cdot{}10^{-4}$|; $key = q/delta{}h_mathrm{initiation-loop-of-2};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{initiation-loop-of-2}$|; $key = q/^+;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ^+$|; $key = q/delta{}h_mathrm{mismatch-nucleotides};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{mismatch-nucleotides}$|; $key = q/displaystyleTm=Tm_{[mbox{Na}^+]=1;mathrm{M}}+(-3.22timeschi_{GC}-6.39)timesln[mbox{Na}^+];MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (-3.22 \times \chi_{GC} - 6.39) \times \ln [\mbox{Na}^+]
$|; $key = q/C_T;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ C_T$|; $key = q/displaystyle^+]+[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+] + [$|; $key = q/displaystyle-0.985timesln[(;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle - 0.985 \times \ln [($|; $key = q/displaystyle{array}[t]{ccc}Delta{}h_mathrm{single-mismatch}&=&sumdelta{}h_mathrm{Crick's-pair-containing-the-mismatch}{array};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{single-mismatch}&=&\sum \delta{}h_\mathrm{Crick's-pair-containing-the-mismatch}\\\\
\end{array}$|; $key = q/displaystyle^+]+0.41times%GC-frac{528}{size};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+] + 0.41 \times \%GC - \frac{528}{size}
$|; $key = q/{multline*}Deltah{(mbox{long-bulge-loop})}=delta{}h_mathrm{initiation-bulge-loop-of-n}+delta{}h_mathrm{per-AUslashGU-penalty}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{long-bulge-loop})} =
\delta{}h_\mathrm{initiation-bulge-loop-of-n}  +
\delta{}h_\mathrm{per-AU/GU-penalty}\\\\
\end{multline*}|; $key = q/displaystyleb2=ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle b2= \ln [$|; $key = q/{multline*}DeltaH{mbox{texttt{GCAGCAGCAGC}}choosembox{texttt{CGACGACGACG}}}=DeltaH{(mbox{3-CAG-repeats})}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GCAGCAGCAGC}} \choose \mbox{\texttt{CGACGACGACG}}} =
\Delta H {(\mbox{3-CAG-repeats})}
\end{multline*}|; $key = q/{multline*}frac{1}{Tm}=frac{1}{Tm_{[mbox{Na}^+]=1;mathrm{M}}}+(4.29timeschi_{GC}-3.95)times{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\frac{1}{Tm}=\frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}}+ (4.29 \times \chi_{GC} - 3.95) \times
\end{multline*}|; $key = q/displaystylex2=1-x1;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle x2= 1-x1
$|; $key = q/displaystyle^+]+frac{[mbox{Tris}^+]}{2}+3.3sqrt{[mbox{Mg}^{2+}]-[mbox{dNTP}]};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+3.3 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]}
$|; $key = q/delta{}h_mathrm{asymmetry};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{asymmetry}$|; $key = q/]=2cdot{}10^{-4};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ] = 2\cdot{}10^{-4}$|; $key = q/displaystyle^+]);MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+])
$|; $key = q/{multline*}Delta{}h_mathrm{pattern-containing-azobenzene}=delta{}h_mathrm{Crick'spair-containing-azobenzene+adjacent-base-pairs}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta{}h_\mathrm{pattern-containing-azobenzene} =
\delta{}h_\mathrm{Crick's pair-containing-azobenzene+adjacent-base-pairs}\\\\
\end{multline*}|; $key = q/displaystyle^+)^2];MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+)^2]
$|; $key = q/[unhboxvoidb@xhbox{nucleicacid}]=2cdot{}10^{-4};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ [\unhbox \voidb@x \hbox {nucleic acid}] = 2\cdot {}10^{-4}$|; $key = q/delta{}h_mathrm{GG};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{GG}$|; $key = q/displaystyleTm=Tm(formamide=0)-0.65timesformamide;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm(formamide=0)-0.65 \times formamide
$|; $key = q/displaystyleTm=69.3+0.41times%GC-frac{535}{size};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm = 69.3 + 0.41 \times \%GC - \frac{535}{size}
$|; $key = q/{multline*}DeltaH{mbox{texttt{GACCGC}}choosembox{texttt{CCATAG}}}=DeltaH{mbox{teembox{texttt{CC}}}+DeltaS{mbox{texttt{GC}}choosembox{texttt{AG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{G ACCG C}} \choose \mbox{\texttt{C CAT...
...}} +
\Delta S {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}}}\\\\
\end{multline*}|; $key = q/displaystyle^+]-8.03cdot{}10^{-3}ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+] -
8.03\cdot{}10^{-3} \ln [$|; $key = q/displaystyle{array}[t]{ccc}Delta{}h_mathrm{single-dangling-end}&=&delta{}h_mathrm{Crick's-pair-containing-the-dangling-end}{array};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{single-dangling-end}&=&\delta{}h_\mathrm{Crick's-pair-containing-the-dangling-end}\\\\
\end{array}$|; $key = q/[unhboxvoidb@xhbox{Na}^+]=1;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ [\unhbox \voidb@x \hbox {Na}^+] = 1$|; $key = q/{multline*}Delta{}h_mathrm{double-dangling-end}=delta{}h_mathrm{single-dangling-end}+delta{}h_mathrm{bonus-second-dangling-end}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta{}h_\mathrm{double-dangling-end} =
\delta{}h_\mathrm{sin...
...gling-end}  +
\delta{}h_\mathrm{bonus-second-dangling-end}\\\\
\end{multline*}|; $key = q/{multline*}DeltaH{mbox{texttt{GALC}}choosembox{texttt{CTG}}}=DeltaH{mbox{texttt{mbox{texttt{CT}}}+DeltaH{mbox{texttt{ALC}}choosembox{texttt{CG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GALC}} \choose \mbox{\texttt{CTG}}} = ...
... +
\Delta H {\mbox{\texttt{ALC}} \choose \mbox{\texttt{CG}}} \\\\
\end{multline*}|; $key = q/{multline*}DeltaH{mbox{texttt{GALC}}choosembox{texttt{CTG}}}=DeltaH{mbox{texttt{increment-for-GALslashCT}}+DeltaH{mbox{increment-for-ALCslashTG}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GALC}} \choose \mbox{\texttt{CTG}}} = ...
...crement-for-GAL/CT}} +
\Delta H {\mbox{increment-for-ALC/TG}}\\\\
\end{multline*}|; $key = q/delta{}h_mathrm{AUslashGU};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{AU/GU}$|; $key = q/C_{mbox{max}}-C_{mbox{min}}slash2;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ C_{\mbox{max}} - C_{\mbox{min}}/2$|; $key = q/{multline*}Delta{}h_mathrm{pattern-containing-Locked-Nucleic-Acid}=sumdelta{}h_mumdelta{}h_mathrm{increment-Crick'spair-with-Locked-Nucleic-Acid}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta{}h_\mathrm{pattern-containing-Locked-Nucleic-Acid} =
\s...
...elta{}h_\mathrm{increment-Crick's pair-with-Locked-Nucleic-Acid}
\end{multline*}|; $key = q/frac{Delta{}H}{Delta{}S+Rln(C_TslashF)}-273.15;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \frac{\Delta{}H}{\Delta{}S + R \ln (C_T/F)} - 273.15 $|; $key = q/C_{mbox{max}}ggC_{mbox{min}};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ C_{\mbox{max}} \gg C_{\mbox{min}}$|; $key = q/displaystyleTm=Tm_{[mbox{Na}^+]=1;mathrm{M}}+16.6timeslog[mbox{Na}^+];MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 16.6 \times \log [\mbox{Na}^+]
$|; $key = q/displaystyle^{2+}])^2;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^{2+}])^2
$|; $key = q/displaystylea1=-0.075timesln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle a1= -0.075 \times \ln [$|; $key = q/displaystyle^+]^{2});MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+]^{2})
$|; $key = q/displaystyleg=8.31cdot{}10^{-5}(0.486-0.258ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle g = 8.31\cdot{}10^{-5} (0.486 - 0.258 \ln [$|; $key = q/{multline*}DeltaH{mbox{texttt{GCTAG---}}choosembox{texttt{CGATCCAAA}}}=DeltaH{mbxttt{CGATCC}}}+DeltaH{mbox{texttt{G---}}choosembox{texttt{CAAA}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GCTAG-}} \choose \mbox{\texttt{CGATC...
...\Delta H {\mbox{\texttt{G-}} \choose \mbox{\texttt{CAAA}}} \\\\
\end{multline*}|; $key = q/displaystyle{array}[t]{ccc}Delta{}h_mathrm{pattern-containing-inosine-bases}&=&sumdelta{}h_mathrm{Crick'spair-containing-inosine-bases}{array};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{pattern-containing-inosi...
...&\sum
\delta{}h_\mathrm{Crick's pair-containing-inosine-bases}\\\\
\end{array}$|; $key = q/{multline*}DeltaH{mbox{texttt{GAC}}choosembox{texttt{C-G}}}=DeltaH{mbox{initiati-bulge-loop-of-1}}+DeltaH{mbox{texttt{GC}}choosembox{texttt{CG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} =
\...
...} +
\Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\\\
\end{multline*}|; $key = q/delta{}h_mathrm{initiation-bulge-loop-of-n};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{initiation-bulge-loop-of-n}$|; $key = q/delta{}h_mathrm{first-non-canonical-pairs};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{first-non-canonical-pairs}$|; $key = q/displaystyle{array}[t]{ccc}Delta{}H&=&delta{}h_mathrm{initiation}+delta{}h_mathrure1}+delta{}s_mathrm{structure2}+delta{}s_mathrm{structure3}{array};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \begin{array}[t]{ccc}
\Delta{}H&=&\delta{}h_\mathrm{initiation}+...
...ture1}+\delta{}s_\mathrm{structure2}+\delta{}s_\mathrm{structure3}
\end{array}$|; $key = q/{multline*}Deltah{(mbox{single-mismatch})}=delta{}h_mathrm{mismatch-nucleotides}lta{}h_mathrm{mismatch-NN-interaction}+delta{}h_mathrm{AUslashGU}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{single-mismatch})} =
\delta{}h_\mathrm{misma...
..._\mathrm{mismatch-NN-interaction} +
\delta{}h_\mathrm{AU/GU} \\\\
\end{multline*}|; $key = q/displaystylea1=-0.07timesln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle a1= -0.07 \times \ln [$|; $key = q/displaystyle^+]=[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+] = [$|; $key = q/delta{}h_mathrm{symmetric-duplex-2};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{symmetric-duplex-2}$|; $key = q/displaystyle^{2+}])^{2}]);MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^{2+}])^{2}])
$|; $key = q/displaystyleg12=-0.6timesx1timesx2timesln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle g12 = -0.6 \times x1 \times x2 \times \ln [$|; $key = q/displaystyleDelta{}S=Delta{}S_{[mbox{Na}^+]=1;mathrm{M}}-3.22times((N-1)times(x1timesg1+x2timesg2)+g12));MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times ((N - 1) \times (x1 \times g1 + x2 \times g2) + g12))
$|; $key = q/DeltaS;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \Delta S$|; $key = q/[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ [$|; $key = q/delta{}h_mathrm{bulge-loop-of-n};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{bulge-loop-of-n}$|; $key = q/C_Tslash4;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ C_T/4$|; $key = q/displaystyled=1.42cdot{}10^{-5}(1.279-4.03cdot{}10^{-3}ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle d = 1.42\cdot{}10^{-5} (1.279 - 4.03\cdot{}10^{-3} \ln [$|; $key = q/delta{}h_mathrm{bulge-loop-of-1};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{bulge-loop-of-1}$|; $key = q/C_{mbox{min}};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ C_{\mbox{min}}$|; $key = q/displaystyleg1=a1+frac{b1}{N};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle g1=a1 + \frac{b1}{N}
$|; $key = q/{multline*}DeltaH{mbox{texttt{AUC}}choosembox{texttt{UUG}}}=DeltaH{mbox{initiatix{texttt{per-AU}}}+DeltaH{mbox{texttt{RU}}choosembox{texttt{YU}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{AUC}} \choose \mbox{\texttt{UUG}}} =
\...
... +
\Delta H {\mbox{\texttt{RU}} \choose \mbox{\texttt{YU}} } \\\\
\end{multline*}|; $key = q/displaystyleTm=87.16+0.345times%GC+log[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm = 87.16 + 0.345 \times \%GC + \log[$|; $key = q/displaystyle[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle [$|; $key = q/displaystyle{array}[t]{ccc}Delta{}H&=&Delta{}h_mathrm{sequence-of-type-texttt{G(CNG)xC}}{array};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \begin{array}[t]{ccc}
\Delta{}H&=&\Delta{}h_\mathrm{sequence-of-type-\texttt{G(CNG)xC}}\\\\
\end{array}$|; $key = q/displaystyleTm=81.5+16.6logfrac{[mbox{Na}^+]}{1+0.7[mbox{Na}^+]}+0.41%GC-frac{500}{size}-%Mismatching;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm = 81.5 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.41\% GC - \frac{500}{size}
- \%Mismatching
$|; $key = q/{multline*}DeltaH{mbox{texttt{AACGC}}choosembox{texttt{U---G}}}=DeltaH{mbox{initiation-bulge-loop-of-3}}+1timesDeltaH{mbox{per-AU-penalty}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{AACGC}} \choose \mbox{\texttt{U-G}}}...
...ulge-loop-of-3}} +
1 \times \Delta H {\mbox{per-AU-penalty}} \\\\
\end{multline*}|; $key = q/displaystylea2=frac{-0.6}{N}+0.025timesln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle a2= \frac{-0.6}{N} + 0.025 \times \ln [$|; $key = q/delta{}h_mathrm{right-terminal-mismatch};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{right-terminal-mismatch}$|; $key = q/displaystyleDelta{}S=Delta{}S_{[mbox{Na}^+]=1;mathrm{M}}+0.368*(N-1)timesln[mbox{Na}^+];MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 0.368 * (N - 1) \times \ln [\mbox{Na}^+]
$|; $key = q/{multline*}Deltah{(mbox{internal-loop(n)})}=delta{}h_mathrm{initiation-loop(n)}+a{}h_mathrm{asymmetry}+delta{}h_mathrm{first-non-canonical-pairs}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{internal-loop(n)})} =
\delta{}h_\mathrm{initi...
...{asymmetry}  +
\delta{}h_\mathrm{first-non-canonical-pairs}\\\\
\end{multline*}|; $key = q/{multline*}DeltaH{mbox{texttt{AACCGC}}choosembox{texttt{UC-UAG}}}=DeltaH{mbox{lo}+1timesDeltaH{mbox{texttt{per-AU}}}+(4-3)DeltaH{mbox{asymmetry}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{A ACCG C}} \choose \mbox{\texttt{U C-U...
...{\mbox{\texttt{per-AU}}} +
(4 - 3)\Delta H {\mbox{asymmetry}}\\\\
\end{multline*}|; $key = q/displaystyle^+]times(20.17-0.066times%GC);MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+] \times (20.17 - 0.066 \times \%GC)
$|; $key = q/displaystyle12.5log[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle 12.5 \log [$|; $key = q/]=5cdot{}10^{-6};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ] = 5\cdot{}10^{-6}$|; $key = q/delta{}h_mathrm{per-AUslashGU-penalty};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{per-AU/GU-penalty}$|; $key = q/chi_{GC};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \chi_{GC}$|; $key = q/displaystyle^+]+5.25cdot{}10^{-3}ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+] + 5.25\cdot{}10^{-3}
\ln [$|; $key = q/displaystyleTm=67+16.6logfrac{[mbox{Na}^+]}{1+0.7[mbox{Na}^+]}+0.8%GC-frac{500}{size}-%Mismatching;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm = 67 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.8\% GC - \frac{500}{size}
- \%Mismatching
$|; $key = q/10^{-4};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ 10^{-4}$|; $key = q/{multline*}DeltaH{mbox{texttt{GIAC}}choosembox{texttt{CAIG}}}=DeltaH{mbox{textttembox{texttt{AI}}}+DeltaH{mbox{texttt{AC}}choosembox{texttt{IG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GIAC}} \choose \mbox{\texttt{CAIG}}} =...
...}} +
\Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{IG}}}\\\\
\end{multline*}|; $key = q/[unhboxvoidb@xhbox{nucleicacid}]=5cdot{}10^{-6};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ [\unhbox \voidb@x \hbox {nucleic acid}] = 5\cdot {}10^{-6}$|; $key = q/{multline*}DeltaH{mbox{texttt{GUGC}}choosembox{texttt{CGUG}}}=DeltaH{mbox{textttembox{texttt{GU}}}+DeltaH{mbox{texttt{UC}}choosembox{texttt{GG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GUGC}} \choose \mbox{\texttt{CGUG}}} =...
...}} +
\Delta H {\mbox{\texttt{UC}} \choose \mbox{\texttt{GG}}}\\\\
\end{multline*}|; $key = q/displaystylea2=0.02timesln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle a2= 0.02 \times \ln [$|; $key = q/displaystyle(-e+fln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle (-e + f \ln [$|; $key = q/displaystyle^+]+frac{[mbox{Tris}^+]}{2}+4sqrt{[mbox{Mg}^{2+}]-[mbox{dNTP}]};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+4 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]}
$|; $key = q/10^{-6};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ 10^{-6}$|; $key = q/displaystyle^+];MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+]
$|; $key = q/{multline*}DeltaH{mbox{texttt{ATC}}choosembox{texttt{TCG}}}=DeltaH{mbox{texttt{Aembox{texttt{TC}}}+DeltaH{mbox{texttt{TC}}choosembox{texttt{CG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{ATC}} \choose \mbox{\texttt{TCG}}} =
...
...+
\Delta H {\mbox{\texttt{TC}} \choose \mbox{\texttt{CG}} } \\\\
\end{multline*}|; $key = q/delta{}h_mathrm{p};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{p}$|; $key = q/displaystylefrac{1}{Tm}=frac{1}{Tm_{[mbox{Na}^+]=1;mathrm{M}}}+(3.85timeschi_{GC}-6.18)timesfrac{1}{100000}timesln[mbox{Na}^+];MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \frac{1}{Tm}=\frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}}+ (3.85 \times \chi_{GC} - 6.18) \times \frac{1}{100000} \times \ln [\mbox{Na}^+]
$|; $key = q/delta{}h_mathrm{internal-loop(n)};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{internal-loop(n)}$|; $key = q/{multline*}Delta{}h_mathrm{tandem-mismatch}=delta{}h_mathrm{Crick's-pair-containatch}+sumdelta{}h_mathrm{Crick's-pair-containing-single-mismatch}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta{}h_\mathrm{tandem-mismatch} =
\delta{}h_\mathrm{Crick's...
...
\sum \delta{}h_\mathrm{Crick's-pair-containing-single-mismatch}
\end{multline*}|; $key = q/displaystyle^{2+}+0.38times(ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^{2+} + 0.38 \times (\ln [$|; $key = q/{multline*}Deltah{(mbox{tandem-mismatch})}=(delta{}h_mathrm{symmetric-duplex-1}+m{symmetric-duplex-2})}{2}+delta{}h_mathrm{GG}+delta{}h_mathrm{p}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{tandem-mismatch})} =
( \delta{}h_\mathrm{symm...
...ex-2} )}{2}  +
\delta{}h_\mathrm{GG} +
\delta{}h_\mathrm{p}\\\\
\end{multline*}|; $key = q/{multline*}DeltaH{mbox{texttt{GALCLGLC}}choosembox{texttt{CTTCG}}}=DeltaH{mbox{tembox{texttt{TC}}}DeltaH{mbox{texttt{GLC}}choosembox{texttt{CG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GALCLGLC}} \choose \mbox{\texttt{CTTCG...
...}
\Delta H {\mbox{\texttt{GLC}} \choose \mbox{\texttt{CG}}} \\\\
\end{multline*}|; $key = q/displaystyle^+]^{0.5}ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+]^{0.5} \ln [$|; $key = q/^{2+}];MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ^{2+}]$|; $key = q/[unhboxvoidb@xhbox{nucleicacid}]=2cdot{}10^{-6};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ [\unhbox \voidb@x \hbox {nucleic acid}] = 2\cdot {}10^{-6}$|; $key = q/displaystyleTm=Tm(DMSO=0)-0.6timesDMSO;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm(DMSO=0)-0.6 \times DMSO
$|; $key = q/[unhboxvoidb@xhbox{nucleicacid}]=4cdot{}10^{-4};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ [\unhbox \voidb@x \hbox {nucleic acid}] = 4\cdot {}10^{-4}$|; $key = q/^+]=1;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ^+] = 1$|; $key = q/{multline*}DeltaH{mbox{texttt{ATGC}}choosembox{texttt{TCAG}}}=DeltaH{mbox{textttembox{texttt{CA}}}+DeltaH{mbox{texttt{GC}}choosembox{texttt{AG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{ATGC}} \choose \mbox{\texttt{TCAG}}} =...
...+
\Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}} } \\\\
\end{multline*}|; $key = q/{multline*}Deltah{(mbox{single-bulge-loop})}=delta{}h_mathrm{unpaired-nucleotid+adjacent-base-pairs}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta h {(\mbox{single-bulge-loop})} =
\delta{}h_\mathrm{unpaired-nucleotid+adjacent-base-pairs} \\\\
\end{multline*}|; $key = q/displaystyleDelta{}S=Delta{}S_{[mbox{Na}^+]=1;mathrm{M}}-3.22times(N-1)timesg2;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g2
$|; $key = q/displaystyle{array}[t]{ccc}Delta{}h_mathrm{perfectly-matching}&=&sumdelta{}h_mat_mathrm{perfectly-matching}&=&sumdelta{}s_mathrm{Crick'spair}{array};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{perfectly-matching}&=&\s...
...\mathrm{perfectly-matching}&=&\sum \delta{}s_\mathrm{Crick's pair}
\end{array}$|; $key = q/{multline*}DeltaH{mbox{texttt{CAT}}choosembox{texttt{GAU}}}=DeltaH{mbox{texttt{Cembox{texttt{GA}}}+DeltaH{mbox{texttt{AT}}choosembox{texttt{AU}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{CAT}} \choose \mbox{\texttt{GAU}}} =
...
... +
\Delta H {\mbox{\texttt{AT}} \choose \mbox{\texttt{AU}} } \\\\
\end{multline*}|; $key = q/displaystyleb2=1.18timesln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle b2= 1.18 \times \ln [$|; $key = q/<;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ <$|; $key = q/displaystylefrac{1}{Tm_{[mbox{Mg}^{2+}]}}=frac{1}{Tm_{[mbox{Na}^+]=1;mathrm{M}}}(ln[mbox{Mg}^{2+}])+chi_{GC}(c+dln[mbox{Mg}^{2+}])+frac{1}{2(Nbp-1)};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \frac{1}{Tm_{[\mbox{Mg}^{2+}]}} = \frac{1}{Tm_{[\mbox{Na}^+]=1\;\...
...ox{Mg}^{2+}]) + \chi_{GC} (c + d \ln [\mbox{Mg}^{2+}]) + \frac{1}{2 (Nbp-1)}
$|; $key = q/displaystyle^+]+frac{[mbox{Tris}^+]}{2}+3.79sqrt{[mbox{Mg}^{2+}]-[mbox{dNTP}]};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+3.79 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]}
$|; $key = q/{multline*}DeltaH{mbox{texttt{GCTTAGGC}}choosembox{texttt{CGA-TCCG}}}=DeltaH{mbo{texttt{A-T}}}+DeltaH{mbox{texttt{AGGC}}choosembox{texttt{TCCG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GCTTAGGC}} \choose \mbox{\texttt{CGA-T...
...
\Delta H {\mbox{\texttt{AGGC}} \choose \mbox{\texttt{TCCG}}}\\\\
\end{multline*}|; $key = q/displaystyle{array}[t]{ccc}Delta{}H&=&delta{}h_mathrm{initiation}+sumdelta{}h_maS&=&delta{}s_mathrm{initiation}+sumdelta{}s_mathrm{structure}{array};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \begin{array}[t]{ccc}
\Delta{}H&=&\delta{}h_\mathrm{initiation}+...
...&=&\delta{}s_\mathrm{initiation}+\sum \delta{}s_\mathrm{structure}
\end{array}$|; $key = q/displaystyleb1=0.013times(ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle b1= 0.013 \times (\ln [$|; $key = q/displaystyleDelta{}S=Delta{}S_{[mbox{Na}^+]=1;mathrm{M}}-3.22times(N-1)timesg1;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g1
$|; $key = q/frac{Delta{}H}{Delta{}S}-273.15;MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \frac{\Delta{}H}{\Delta{}S} - 273.15 $|; $key = q/{multline*}DeltaH{mbox{texttt{GCTX_CAGGC}}choosembox{texttt{CGATCCG}}}=DeltaH{mbx{texttt{AT}}}+DeltaH{mbox{texttt{AGGC}}choosembox{texttt{TCCG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GCTX\_CAGGC}} \choose \mbox{\texttt{CG...
...
\Delta H {\mbox{\texttt{AGGC}} \choose \mbox{\texttt{TCCG}}}\\\\
\end{multline*}|; $key = q/{multline*}DeltaH{mbox{texttt{GUC}}choosembox{texttt{CGG}}}=DeltaH{mbox{texttt{Gembox{texttt{CG}}}+DeltaH{mbox{texttt{UC}}choosembox{texttt{GG}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{GUC}} \choose \mbox{\texttt{CGG}}} =
...
...}} +
\Delta H {\mbox{\texttt{UC}} \choose \mbox{\texttt{GG}}}\\\\
\end{multline*}|; $key = q/displaystyle^{2+}]+0.344times(ln[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^{2+}] + 0.344 \times (\ln [$|; $key = q/displaystylea=3.92cdot{}10^{-5}(0.843-0.352[;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle a = 3.92\cdot{}10^{-5} (0.843 - 0.352 [$|; $key = q/displaystyle^+]^{3};MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle ^+]^{3}
$|; $key = q/{multline*}DeltaH{mbox{texttt{AUC}}choosembox{texttt{UUG}}}=DeltaH{mbox{texttt{Ubox{texttt{AU}}}+DeltaH{mbox{texttt{RYY}}choosembox{texttt{YYR}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{AUC}} \choose \mbox{\texttt{UUG}}} =
...
...
\Delta H {\mbox{\texttt{RYY}} \choose \mbox{\texttt{YYR}} } \\\\
\end{multline*}|; $key = q/displaystyleTm=Tm(DMSO=0)-0.75timesDMSO;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm(DMSO=0)-0.75 \times DMSO
$|; $key = q/^{0.5}];MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ^{0.5}]$|; $key = q/{multline*}DeltaH{mbox{texttt{AGCGA}}choosembox{texttt{TCGCT}}}=DeltaH{mbox{textembox{texttt{GC}}}+DeltaH{mbox{texttt{GA}}choosembox{texttt{CT}}}{multline*};AAT/; $cached_env_img{$key} = q|\begin{multline*}
\Delta H {\mbox{\texttt{AGCGA}} \choose \mbox{\texttt{TCGCT}}}...
...}} } +
\Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CT}} }
\end{multline*}|; $key = q/displaystyleTm=Tm_{[mbox{Na}^+]=1;mathrm{M}}+(7.95-3.06timeschi_{GC})timesln[mbox{Na}^+];MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+(7.95 - 3.06 \times \chi_{GC}) \times \ln [\mbox{Na}^+]
$|; $key = q/]=2cdot{}10^{-6};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ ] = 2\cdot{}10^{-6}$|; $key = q/delta{}h_mathrm{per_AUslashGU};MSF=1.6;AAT/; $cached_env_img{$key} = q|$ \delta{}h_\mathrm{per_AU/GU}$|; $key = q/displaystyleTm=78+16.6logfrac{[mbox{Na}^+]}{1+0.7[mbox{Na}^+]}+0.7%GC-frac{500}{size}-%Mismatching;MSF=1.6;AAT/; $cached_env_img{$key} = q|$\displaystyle Tm = 78 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.7\% GC - \frac{500}{size}
- \%Mismatching
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MELTING - nearest-neighbor computation of nucleic acid hybridation

Marine Dumousseau, William John Gowers

Nicolas Le Novère
n.lenovere@gmail.com


Date: February 2014



Contents

Synopsis

The nearest-neighbor approach is based on the fact that the helix-coil transition works as a zipper. After an initial attachment, the hybridisation propagates laterally. The hybridization process depends on the adjacent nucleotides on each strand (the Crick's pairs). Two duplexes with the same base pairs could have different stabilities, and on the contrary, two duplexes with different sequences but identical sets of Crick's pairs will have the same thermodynamics properties (see Sugimoto et al. 1994). See Wetmur J.G (1991) and Santalucia (1998) for deep reviews on the nucleic acid hybridization and on the different set of nearest-neighbor parameters.

Description

MELTING computes, for a nucleic acid duplex, the enthalpy and the entropy of the helix-coil transition, and then its melting temperature. Four types of hybridisation are possible: DNA/DNA, DNA/RNA, RNA/RNA and 2-O-Methyl RNA/RNA. The program uses the method of nearest-neighbors. The set of thermodynamic parameters can be easely changed, for instance following an experimental breakthrough. Melting is a free program in both sense of the term. It comes with no cost and it is open-source. In addition it is coded in Java (1.5) and can be compiled on any operating system.

If you use MELTING, please quote

Le Novère. MELTING, a free tool to compute the melting temperature of nucleic acid duplex. Bioinformatics, 17: 1226-1227.

Dumousseau M, Rodriguez N, Juty N, Le Novère N. MELTING, a flexible platform to predict the melting temperatures of nucleic acids. BMC Bioinformatics, 16;13:101, PMID: 22591039.

Usage

The options are treated sequentially. If there is a conflict between the value of two options, the latter normally erases the former.

BE AWARE : The option syntax of MELTING 5 is different from the one of MELTING 4. There is a space between the option name and the option value. New option names are available in MELTING 5 to change the default thermodynamic models and default corrections.
There is no interactive mode in MELTING 5 therefore the option '-q' doesn't exist anymore.
You can use the MELTING 4 option syntax, but it doesn't allow the user to change some of the thermodynamic models and corrections. In addition to that, the user can't enter a formamide or DMSO See the README file to choose the adapted executable.
The MELTING 4 option name '-x' is equivalent to the MELTING 5 option name '-am'.
There is no input file option in MELTING 5 (option '-I') but you can use this option for the compatible executable of MELTING 5.
The MELTING 4 option names '-N', '-t', '-k', 'G' are replaced by the single option '-E' in MELTING 5.
The MELTING 4 option names '-A', '-D', '-M' are respectively equivalent to '-nn', '-sinDE', '-sinMM' in MELTING 5.
The file names to write with the precedent option are replaced by thermodynamic model names (see below).
The MELTING 4 option name '-K' is replaced by '-ion' in MELTING 5.

Information about MELTING

-h

Displays a short help and quit.
-L

Prints the legal informations and quit.
-V

Displays the version number and quit.
-p

Return the directory supposed to contain the sets of calorimetric parameters and quit. If the environment variable NN_PATH is set, it is returned. Otherwise, the value defined by default during the compilation is returned.

Mandatory options

-S sequence

Sequence of one strand of the nucleic acid duplex, entered 5' to 3'. Important: Uridine and thymidine are not considered as identical. The bases can be upper or lowercase.
-C complementary_sequence

Enters the complementary sequence, from 3' to 5'. This option is mandatory if there are mismatches, inosine(s) or hydroxyadenine(s) between the two strands. If it is not used, the program will compute it as the complement of the sequence entered with the option -S. In case of self complementary sequences, The program can automatically detect the symmetry and deduce the complementary even though there is (are) dangling end(s) and it is not necessary to write the complementary sequence with the option -C. Uridine and thymidine are not considered as identical. The bases can be upper or lowercase.
-E ion1_name=x.xxe-xx:ion2_name=x.xxe-xx:agent1_name=x.xxe-xx...

Enters the different ion (Na, Mg, Tris, K) or agent (dNTP, DMSO, formamide) concentrations. The effect of ions and denaturing agents on thermodynamic stability of nucleic acid duplexes is complex, and the correcting functions are at best rough approximations. All the concentrations must be positive numeric values and in M. There are some exceptions for the DMSO concentrations (in %) and the formamide concentrations (in % or M depending on the used correction method). Be aware, the $ [$Tris$ ^+]$ is about half of the total tris buffer concentration. At least one cation concentration is mandatory, the other agents are optional. See the documentation for the concentration limits. It depends on the used correction.
-P x.xxe-xx

Concentration of the nucleic acid strand in excess. It must be a strict positive numeric value and it is mandatory. The oligomer concentration is in mol/L.
-H hybridisation_type

Specifies the hybridisation type. Moreover this parameter determines the nature of the sequences entered by the user. Possible values are :
dnadna
: DNA sequence (option -S) and DNA complementary sequence (option -C)
rnarna
: RNA sequence (option -S) and RNA complementary sequence (option -C)
dnarna
: DNA sequence (option -S) and RNA complementary sequence (option -C)
rnadna
: RNA sequence (option -S) and DNA complementary sequence (option -C)
mrnarna
: 2-o-methyl RNA sequence (option -S) and RNA complementary sequence (option -C)
mrnarna
: RNA sequence (option -S) and 2-o-methyl RNA complementary sequence (option -C)
This option is mandatory to select the default equations and methods to use.

General options

-T xxx

Size threshold before approximative computation. The nearest-neighbour approach will be used by default if the length of the sequence is inferior to this threshold, otherwise it is the approximative approach which will be used by default.
-v

Activates the verbose mode, issuing a lot more information about the current run (try it once to see if you can get something interesting).
-nnpath folder_pathway

Change the default pathway (Data) where to find the default calorimetric tables (thermodynamic parameters). The program will look for the file in a directory specified during the installation. However, if an environment variable NN_PATH is defined, melting will search in this one first.
-O output_file

The output is directed to this file instead of the standard output. The name of the file must be specified.
-self

To precise that the sequence entered with the option -S is self complementary. No complementary sequence is mandatory. The program automatically can detect a self complementary sequence for perfect matching sequences or sequences with dangling ends. In these cases, the option -self is not necessary. Otherwise we need to precise that the sequences are self complementary with this option. examples:

  Situation 1 : The sequence ATCGCGAT is self 
                complementary.

The option -self is not necessary because the program can automatically detect it.

  Situation 2 : The sequence -TCGCGAT is self 
                complementary with a single 
		dangling end.

The option -self is not necessary because the program can automatically detect it.

  
  Situation 3 :  If the sequence ATCCCGAT is self 
                 complementary with a single mismatch 
		(C/C)

The option -self is necessary to precise the self complementarity because the program can't detect it.

-F factor

This is the correction factor used to modulate the effect of the nucleic acid concentration in the computation of the melting temperature. See section ALGORITHM for details. If the sequences are automatically recognized as self complementary sequences or if the option -self is used, the factor correction is automatically 1. Otherwise F is 4 if the both strands are present in equivalent amount and 1 if one strand is in excess. The default factor value is 4.

Set of thermodynamic parameters and methods (models)

By default, the approximative mode is used for oligonucleotides longer than 60 bases (the default threshold value), otherwise the nearest neighbor model is used.

-am method_name

Forces to use a specific approximative formula, based on G+C content. You can use one of the following :

DNA DUPLEXES

ahs01
(from von Ahsen et al. 2001)
che93
(from Marmur 1962,, Chester and al. 1993)
che93corr
(from von Ahsen et al. 2001, Marmur 1962, Chester and al. 1993)
schdot
(Marmur-Schildkraut-Doty formula)
owe69
(from Owen et al. 1969)
san98
(from Allawi and Santalucia. 1998)
wetdna91
(from Wetmur 1991) (by default)
RNA DUPLEXES
wetrna91
(from Wetmur 1991) (by default)
DNA/RNA DUPLEXES
wetdnarna91
(from Wetmur 1991) (by default)
If there is no formula name after the option -am, we will compute the melting temperature with the default approximative formula. This option has to be used with caution. Note that such a calcul is increasingly incorrect when the length of the duplex decreases. Moreover, it does not take into account nucleic acid concentration, which is a strong mistake. examples :

   command line 1 : "-am"
if you want to force the approximative approach with the default formula.

   command line 2 : "-am ahs01"

if you want to use the approximative formula from Ahsen et al. 2001.

-nn method_name

Forces to use a specific nearest neighbor model. You can use one of the following :

DNA DUPLEXES

all97
(from Allawi and Santalucia 1997) (by default)
bre86
(from Breslauer et al. 1986)
san04
(from Hicks and Santalucia 2004)
san96
(from Santalucia et al. 1996)
sug96
(from Sugimoto et al 1996)
tan04
(from Tanaka et al. 2004)
RNA DUPLEXES
fre86
(from Freier al. 1986)
xia98
(from Xia et al. 1998) (by default)
DNA/RNA DUPLEXES
sug95
(from Sugimoto et al. 1995) (by default)
MRNA/RNA DUPLEXES
tur06
(from Kierzek et al. 2006) (by default)
If there is no formula name after the option -nn, we will compute the melting temperature with the default nearest neighbor model. Each nearest neighbor model uses a specific xml file containing the thermodynamic values. If you want to use another file, write the file name or the file pathway preceded by ':' (-nn [optionalname:optionalfile]). examples:

  Command line 1 : "-nn"
if you want to force the nearest neighbor computation with the default model.

  Command line 2 : "-nn tan04"
if you want to use the nearest neighbor model from Tanaka et al. 2004 with the thermodynamic parameters in the default xml file.

  Command line 3 : "-nn tan04:fileName"
if you want to use the nearest neighbor model from Tanaka et al. 2004 with the thermodynamic parameters in the file fileName.

  Command line 4 : "-nn :fileName"
if you want to use the default nearest neighbor model with the thermodynamic parameters in the file fileName.

-sinMM method_name

Forces to use a specific nearest neighbor model to compute the contribution of single mismatch to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

allsanpey
(from Allawi, Santalucia and Peyret 1997, 1998 and 1999) (by default)
DNA/RNA DUPLEXES
wat10
(from Watkins et al. 2011) (by default)
RNA DUPLEXES
tur06
(from Lu et al. 2006)
zno07
(from Davis et al. 2007) (by default)
zno08
(from Davis et al. 2008)
To change the file containing the thermodynamic parameters for single mismatch computation, the same syntax as the one for the -nn option is used. Single mismatches are not taken into account by the approximative mode.
-GU method_name

Forces to use a specific nearest neighbor model to compute the contribution of GU base pairs to the thermodynamic of helix-coil transition. You can use one of the following :

RNA DUPLEXES

tur99
(from Mathews et al. 1999)
ser12
(from Serra et al. 2012) (by default)
To change the file containing the thermodynamic parameters for GU base pair computation, the same syntax as the one for the -nn option is used. GU base pairs are not taken into account by the approximative mode.
-tanMM method_name

Forces to use a specific nearest neighbor model to compute the contribution of tandem mismatches to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

allsanpey
(from Allawi, Santalucia and Peyret 1997, 1998 and 1999) (by default)
RNA DUPLEXES
tur99
(from Mathews et al. 1999) (by default)
To change the file containing the thermodynamic parameters for tandem mismatch computation, the same syntax as the one for the -nn option is used. Tandem mismatches are not taken into account by the approximative mode. Note that not all the mismatched Crick's pairs have been investigated.
-intLP method_name

Forces to use a specific nearest neighbor model to compute the contribution of internal loop to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

san04
(from Hicks and Santalucia 2004) (by default)
RNA DUPLEXES
tur06
(from Lu et al. 2006) (by default)
zno07
(from Badhwar et al. 2007, only for 1x2 loop)
To change the file containing the thermodynamic parameters for internal loop computation, the same syntax as the one for the -nn option is used. Internal loops are not taken into account by the approximative mode.
-sinDE method_name

Forces to use a specific nearest neighbor model to compute the contribution of single dangling end to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

bom00
(from Bommarito et al. 2000) (by default)
sugdna02
(from Ohmichi et al. 2002, only for polyA dangling ends)
RNA DUPLEXES
sugrna02
(from Ohmichi et al. 2002, only for polyA dangling ends)
ser08
(from Miller et al. 2008) (by default)
To change the file containing the thermodynamic parameters for single dangling end computation, the same syntax as the one for the -nn option is used. Single dangling ends are not taken into account by the approximative mode.
-secDE method_name

Forces to use a specific nearest neighbor model to compute the contribution of double dangling end to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

sugdna02
(from Ohmichi et al. 2002, only for polyA dangling ends) (by default)
RNA DUPLEXES
sugrna02
(from Ohmichi et al. 2002, only for polyA dangling ends)
ser05
(from O'toole et al. 2005)
ser06
(from O'toole et al. 2006) (by default)
To change the file containing the thermodynamic parameters for double dangling end computation, the same syntax as the one for the -nn option is used. Double dangling ends are not taken into account by the approximative mode.
-longDE method_name

Forces to use a specific nearest neighbor model to compute the contribution of long dangling end to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

sugdna02
(from Ohmichi et al. 2002, only for polyA dangling ends) (by default)
RNA DUPLEXES
sugrna02
(from Ohmichi et al. 2002, only for polyA dangling ends)
To change the file containing the thermodynamic parameters for long dangling end computation, the same syntax as the one for the -nn option is used. Long dangling ends are not taken into account by the approximative mode.
-sinBU method_name

Forces to use a specific nearest neighbor model to compute the contribution of single bulge loop to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

san04
(from Santalucia 2004)
tan04
(from Tanaka et al. 2004) (by default)
RNA DUPLEXES
ser07
(from Blose et al. 2007)
tur06
(from Lu et al. 1999 and 2006) (by default)
To change the file containing the thermodynamic parameters for single bulge loop computation, the same syntax as the one for the -nn option is used. Single bulge loops are not taken into account by the approximative mode.
-lonBU method_name

Forces to use a specific nearest neighbor model to compute the contribution of long bulge loop to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

san04
(from Hicks and Santalucia 2004) (by default)
RNA DUPLEXES
tur06
(from Mathews et al. 1999 and Lu et al 2006) (by default)
To change the file containing the thermodynamic parameters for long bulge loop computation, the same syntax as the one for the -nn option is used. Long bulge loops are not taken into account by the approximative mode.
-CNG method_name

Forces to use a specific nearest neighbor model to compute the contribution of CNG repeats to the thermodynamic of helix-coil transition. N represents a single mismatch of type N/N. You can use one of the following :

RNA DUPLEXES

bro05
(from Magdalena et al. 2005) (by default)
To change the file containing the thermodynamic parameters for CNG repeats computation, the same syntax as the one for the -nn option is used. CNG repeats are not taken into account by the approximative mode. Be aware : Melting can compute the contribution of CNG repeats to the thermodynamic of helix-coil transition for only 2 to 7 CNG repeats.
-ino method_name

Forces to use a specific nearest neighbor model to compute the contribution of inosine bases (I) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

san05
(from Watkins and Santalucia 2005) (by default)
RNA DUPLEXES
zno07
(from Wright et al. 2007, only IU base pairs) (by default)
To change the file containing the thermodynamic parameters for inosine bases computation, the same syntax as the one for the -nn option is used. Inosine bases (I) are not taken into account by the approximative mode.
-ha method_name

Forces to use a specific nearest neighbor model to compute the contribution of hydroxyadenine bases (A*) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

sug01
(from Kawakami et al. 2001) (by default)
To change the file containing the thermodynamic parameters for hydroxyadenine bases computation, the same syntax as the one for the -nn option is used. Hydroxyadenine bases (A*) are not taken into account by the approximative mode.
-azo method_name

Forces to use a specific nearest neighbor model to compute the contribution of azobenzenes (X_T for trans azobenzenes and X_C for cis azobenzenes) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

asa05
(from Asanuma et al. 2005)(by default)
To change the file containing the thermodynamic parameters for azobenzene computation, the same syntax as the one for the -nn option is used. Azobenzenes (X_T for trans azobenzenes and X_C for cis azobenzenes) are not taken into account by the approximative mode.
-lck method_name

Forces to use a specific nearest neighbor model to compute the contribution of single locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

mct04
(from McTigue et al. 2004)
owc11
(from Owczarzy et al. 2011) (by default)
To change the file containing the thermodynamic parameters for single locked nucleic acids computation, the same syntax as the one for the -nn option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode.
-tanLck method_name

Forces to use a specific nearest neighbor model to compute the contribution of consecutive locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

owc11
(from Owczarzy et al. 2011) (by default)
To change the file containing the thermodynamic parameters for consecutive locked nucleic acids computation, the same syntax as the one for the -nn option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode.
-sinMMLck method_name

Forces to use a specific nearest neighbor model to compute the contribution of single mismatch in consecutive locked nucleic acids (AL, GL, TL and CL) to the thermodynamic of helix-coil transition. You can use one of the following :

DNA DUPLEXES

owc11
(from Owczarzy et al. 2011) (by default)
To change the file containing the thermodynamic parameters for single mismatch in consecutive locked nucleic acids computation, the same syntax as the one for the -nn option is used. Locked nucleic acids (AL, GL, TL and CL) are not taken into account by the approximative mode.
-ion method_name

Forces to use a specific ion correction. You can use one of the following corrections :

Sodium corrections

DNA DUPLEXES

ahs01
(from von Ahsen et al. 2001)
kam71
(from Frank-Kamenetskii 2001)
owc1904
(equation 19 from Owczarzy et al. 2004)
owc2004
(equation 20 from Owczarzy et al. 2004)
owc2104
(equation 21 from Owczarzy et al. 2004)
owc2204
(equation 21 from Owczarzy et al. 2004) (by default)
san96
(from Santalucia et al. 1996)
san04
(from Santalucia et al. 1998, 2004)
schlif
(from Schildkraut and Lifson 1965)
tanna06
(from Tan et al. 2006)
wetdna91
(from wetmur 1991)
RNA DUPLEXES OR MRNA/RNA DUPLEXES
tanna07
(from Tan et al. 2007) (by default)
wetrna91
(from wetmur 1991)
DNA/RNA DUPLEXES
wetdnarna91
(from wetmur 1991)

Magnesium corrections

DNA DUPLEXES

owcmg08
(from Owczarzy et al. 2008) (by default)
tanmg06
(from Tan et al. 2006)
RNA DUPLEXES OR MRNA/RNA DUPLEXES
tanmg07
(from Tan et al. 2007) (by default)

Mixed Na Mg corrections

DNA DUPLEXES

owcmix08
(from Owczarzy et al. 2008) (by default)
tanmix07
(from Tan et al. 2007)
RNA DUPLEXES OR MRNA/RNA DUPLEXES
tanmix07
(from Tan et al. 2007) (by default)
The effect of ions on thermodynamic stability of nucleic acid duplexes is complex, and the correcting functions are at best rough approximations. By default, the program use the algorithm from Owczarzy et al 2008 : ratio = $ [$Mg$ ^{0.5}]$ and monovalent = Na + Tris + K

if monovalent = 0, a magnesium correction is used.

if ratio < 0.22, a sodium correction is used.

if 0.22 <= ratio < 6, a mixed Na Mg correction is used.

if ratio >= 6, a magnesium correction is used.

example :

  Command line : "-ion owcmg08"
if you want to force the use of the magnesium correction from Owczarzy et al 2008. This correction will be used independently of the cations present in the solution.
-naeq method_name

Forces to use a specific ion correction which gives a sodium equivalent concentration if other cations are present. You can use one of the following :

DNA DUPLEXES

ahs01
(from von Ahsen et al 2001) (by default)
mit96
(from Mitsuhashi et al. 1996)
pey00
(from Peyret 2000)
For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are other cations when an approximative approach is used, a sodium equivalence is automatically computed. The correcting functions are at best rough approximations. example :

  Command line 1 : "-naeq ahs01"
if you want to force the use of the sodium equivalence from Ahsen et al 2001. This sodium equivalence will be used in case of approximative approach. In case of nearest neighbor approach, the sodium equivalence will be used only if a sodium correction is selected by the user.

  Command line 2 : "-naeq ahs01 -ion san04"
it means that the sodium equivalence computed by the method ahs01 (from Ahsen et al 2001) will be combined with the sodium correction san04 (from Santalucia 2004).

-DMSO method_name

Forces to use a specific DMSO correction (DMSO is always in %). You can use one of the following :

DNA DUPLEXES

ahs01
(from von Ahsen et al 2001) (by default)
mus81
(from Musielski et al. 1981)
cul76
(from Cullen et al. 1976)
esc80
(from Escara et al. 1980)
For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are DMSO when an approximative approach is used, a DMSO correction is automatically computed. The correcting functions are at best rough approximations. example :

  Command line : "-DMSO ahs01"
if you want to force the use of the DMSO correction from Ahsen et al 2001. This DMSO correction will be used if there is DMSO present in the solutions in case of nearest neighbor approach and approximative approach.
-for method_name

Forces to use a specific formamide correction. You can use one of the following :

DNA DUPLEXES

bla96
(from Blake 1996) with formamide concentration in mol/L (by default)
lincorr
(linear correction) with a % of formamide volume
For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. If there are formamide when an approximative approach is used, a formamide correction is automatically computed. The correcting functions are at best rough approximations. example :

  Command line : "-for lincorr"
if you want to force the use of the linear formamide correction. This formamide correction will be used if there is formamide present in the solutions in case of nearest neighbor approach and approximative approach.

Algorithm

Thermodynamics of helix-coil transition of nucleic acid

The nearest-neighbor approach is based on the fact that the helix-coil transition works as a zipper. After an initial attachment, the hybridisation propagates laterally. This program first computes the hybridisation enthalpy and entropy for each structure in the duplex. (see later for the different possible structures recognized by Melting). If the sequences are self complementary, a symmetry correction will be added to the initiation energy.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}H&=&\delta{}h_\mathrm{initiation}+...
...&=&\delta{}s_\mathrm{initiation}+\sum \delta{}s_\mathrm{structure}
\end{array}$

Example :

Sequence with a single mismatch

ATCGGCTA
TAGACGAT

$\displaystyle \begin{array}[t]{ccc}
\Delta{}H&=&\delta{}h_\mathrm{initiation}+...
...ture1}+\delta{}s_\mathrm{structure2}+\delta{}s_\mathrm{structure3}
\end{array}$

where :

structure1 = perfectly matching sequences ATC/TAG

structure2 = single mismatch G/A

structure 3 = perfectly matching sequences GCTA/CGAT

Perfectly matching sequences

The hybridization process depends on the adjacent nucleotides on each strand (the Crick's pairs). Two duplexes with the same base pairs could have different stabilities, and on the contrary, two duplexes with different sequences but identical sets of Crick's pairs will have the same thermodynamics properties. This program first computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{perfectly-matching}&=&\s...
...\mathrm{perfectly-matching}&=&\sum \delta{}s_\mathrm{Crick's pair}
\end{array}$

The initiation computation is not the same for each following model.


model limits Article
all97 DNA Allawi and SantaLucia (1997)
    Biochemistry 36 : 10581-10594
bre86 DNA Breslauer et al. (1986)
    Proc Natl Acad Sci USA 83 : 3746-3750
san04 DNA Santalucia and Hicks (2004)
    Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
san96 DNA SantaLucia et al.(1996)
    Biochemistry 35 : 3555-3562
sug96 DNA Sugimoto et al. (1996)
    Nuc Acids Res 24 : 4501-4505
tan04 DNA Tanaka et al (2004)
    Biochemistry 43 : 7143-7150
fre86 RNA Freier et al (1986)
    Proc Natl Acad Sci USA 83: 9373-9377
xia98 RNA Xia et al (1998)
    Biochemistry 37: 14719-14735
sug95 DNA/RNA SantaLucia et al.(1996)
    Biochemistry 35 : 3555-3562
tur06 mRNA/RNA Kierzeck et al (2006)
  A sodium Nucleic acids research 34: 3609-3614
  correction (san04)  
  is automatically  
  applied to  
  the computed  
  entropy to  
  convert the  
  entropy (Na = 0.1M)  
  into the  
  entropy (Na=1M)  

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{AGCGA}} \choose \mbox{\texttt{TCGCT}}}...
...}} } +
\Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CT}} }
\end{multline*}

(The same computation is performed for $ \Delta S$)

Figure: Comparison of experimental and computed Tm for various sets of DNA nearest-neighbor parameters. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 4\cdot{}10^{-4}$ M
Image DNAPerfectlyMatching

Figure: Comparison of experimental and computed Tm for various sets of RNA nearest-neighbor parameters. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 2\cdot{}10^{-4}$ M
Image RNAPerfectlyMatching

Figure: Comparison of experimental and computed Tm for various sets of DNA/RNA nearest-neighbor parameters. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNARNA

Figure: Comparison of experimental and computed Tm for various sets of 2-O-methyl RNA nearest-neighbor parameters. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image mRNARNA

Sequences composed of CNG repeats

If the sequence (sens 5'3') is a sequence of type G(CNG)xC where x is the number of CNG repeats in the sequence and N a unique nucleic acid which will get bound to itself, we can use specific experimental parameters to compute the enthalpy and entropy of the duplex formation. These parameters can be used only for sequences composed from 2 to 7 CNG repeats and the initiation is already included.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}H&=&\Delta{}h_\mathrm{sequence-of-type-\texttt{G(CNG)xC}}\\
\end{array}$

For further information, see the referenced article.


model limits Article
bro05 RNA Magdalena et al (2005)
  Self complementary sequences Biochemistry 44: 10873-10882
  2 to 7 CNG repeats  

Example :

GCAGCAGCAGC
CGACGACGACG

\begin{multline*}
\Delta H {\mbox{\texttt{GCAGCAGCAGC}} \choose \mbox{\texttt{CGACGACGACG}}} =
\Delta H {(\mbox{3-CAG-repeats})}
\end{multline*}

(The same computation is performed for $ \Delta S$)

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences composed of CNG repeats. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image CNG

Be aware : The results for sequences composed of 4 or 5 CCG repeats is not reliable. (the figure shows two values far from the expected temperature). This might be due to a majority of hairpin loop formation. See the article above for further informations.

Single mismatch effect

The single mismatches are taken into account but the two first and positions cannot be mismatched. in such a case, the result is unpredictable, and all cases are possible. for instance (see Allawi and SanLucia 1997), the duplex

A          T  
 GTGAGCTCAT  
 TACTCGAGTG  
T          A   

is more stable than

AGTGAGCTCATT
TTACTCGAGTGA

For DNA duplexes, this program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the single mismatch.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{single-mismatch}&=&\sum \delta{}h_\mathrm{Crick's-pair-containing-the-mismatch}\\
\end{array}$

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{ATC}} \choose \mbox{\texttt{TCG}}} =
...
...+
\Delta H {\mbox{\texttt{TC}} \choose \mbox{\texttt{CG}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing one single mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 4\cdot{}10^{-4}$ M
Image DNASingleMismatch

For DNA/RNA duplexes, the same model is used, taking parameters from Watkins et al. (2011). The only mismatches permitted are dA/rA, dT/rU, dC/rC and dG/rG.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{CAT}} \choose \mbox{\texttt{GAU}}} =
...
... +
\Delta H {\mbox{\texttt{AT}} \choose \mbox{\texttt{AU}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

Figure: Comparison of experimental and computed Tm for various sets of DNA/RNA sequences containing one single mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 4\cdot{}10^{-4}$ M
Image DNARNASingleMismatch

For RNA duplexes, the different models to computes the thermodynamic contribution of single mismatch to the helix coil stability are more complex.

Model from Amber R. Davis and Brent M Znosco, 2007-2008

\begin{multline*}
\Delta h {(\mbox{single-mismatch})} =
\delta{}h_\mathrm{misma...
..._\mathrm{mismatch-NN-interaction} +
\delta{}h_\mathrm{AU/GU} \\
\end{multline*}

Where :

$ \delta{}h_\mathrm{mismatch-nucleotides}$ accounts for the identity of the single mismatch nucleotides.

$ \delta{}h_\mathrm{mismatch-NN interaction}$ accounts for the interaction between the mismatch nucleotides and the nearest neighbors. (R purine, Y pyrimidine)

$ \delta{}h_\mathrm{AU/GU}$ accounts for AU or GU nearest neighbors.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{AUC}} \choose \mbox{\texttt{UUG}}} =
...
...
\Delta H {\mbox{\texttt{RYY}} \choose \mbox{\texttt{YYR}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{single-mismatch})} =
\delta{}h_\mathrm{initia...
...per-AU/GU} +
\delta{}h_\mathrm{GG} +
\delta{}h_\mathrm{RU/YU}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{initiation-loop-of-2}$ accounts for the initiation of a single non canonical pair.

$ \delta{}h_\mathrm{GG}$ accounts for a GG single mismatch.

$ \delta{}h_\mathrm{RU/YU}$ accounts for a 5'RU/3'YU stack with R a purine and Y a pyrimidine.

$ \delta{}h_\mathrm{per-AU/GU}$ accounts for AU or GU nearest neighbors.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{AUC}} \choose \mbox{\texttt{UUG}}} =
\...
... +
\Delta H {\mbox{\texttt{RU}} \choose \mbox{\texttt{YU}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
allsanpey DNA Allawi and SantaLucia (1997)
    Biochemistry 36: 10581-10594
    Allawi and SantaLucia (1998)
    Biochemistry 37: 2170-2179
    Allawi and SantaLucia (1998)
    Nuc Acids Res 26: 2694-2701
    Allawi and SantaLucia (1998)
    Biochemistry 37: 9435-9444
    Peyret et al. (1999)
    Biochemistry 38: 3468-3477
wat11 DNA/RNA Watkins et al. (2011)
tur06 RNA Lu et al (2006)
    Nucleic Acids Research 34: 4912-4924
zno07 RNA Davis and Znosko (2007)
    Biochemistry 46: 13425-13436
zno08 RNA Davis and Znosko (2008)
  at least Biochemistry 47: 10178-10187
  one adjacent  
  GU base pair  

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing one single mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNASingleMismatch

Tandem mismatches effect

The tandem mismatches (two adjacent mismatches) are taken into account but the two first and positions cannot be mismatched. Moreover the thermodynamic parameters are still not available for every possible cases. In such a case, the program, unable to compute any relevant result, will quit with a warning.

For DNA duplexes, this program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the mismatch(es).

\begin{multline*}
\Delta{}h_\mathrm{tandem-mismatch} =
\delta{}h_\mathrm{Crick's...
...
\sum \delta{}h_\mathrm{Crick's-pair-containing-single-mismatch}
\end{multline*}

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{ATGC}} \choose \mbox{\texttt{TCAG}}} =...
...+
\Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing one tandem mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 4\cdot{}10^{-4}$ M
Image DNATandemMismatch

For RNA duplexes, the different models to computes the thermodynamic contribution of tandem mismatch to the helix coil stability are more complex.

Symmetric tandem mismatches : Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{tandem-mismatch})} =
\delta{}h_\mathrm{tandem-mismatch+closing-base-pairs} \\
\end{multline*}

Where :

$ \delta{}h_\mathrm{mismatch-nucleotides}$ accounts for the identity of the double mismatch nucleotides and the identity of the base pairs adjacent to the tandem mismatches.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{G AC C}} \choose \mbox{\texttt{C CA G}...
...mbox{\texttt{AC}} \choose \mbox{\texttt{CA}}} -adjacent-to-GC\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

Asymmetric tandem mismatches : Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{tandem-mismatch})} =
( \delta{}h_\mathrm{symm...
...ex-2} )}{2}  +
\delta{}h_\mathrm{GG} +
\delta{}h_\mathrm{p}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{symmetric-duplex-1}$ accounts for the enthalpy of a symmetric tandem mismatch composed of the first closing base pair and the first mismatch nucleotides.

$ \delta{}h_\mathrm{symmetric-duplex-2}$ accounts for the enthalpy of a symmetric tandem mismatch composed of the second closing base pair and the second mismatch nucleotides.

$ \delta{}h_\mathrm{GG}$ accounts for a GG pair adjacent to a AA pair or any non canonical pair containing a pyrimidine.

$ \delta{}h_\mathrm{p}$ accounts for an AG or GA pairs adjacent to a UC, CC or CU pair and a UU pair adjacent to an AA pair .

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{A GC C}} \choose \mbox{\texttt{U AU G}...
...lta H {\mbox{\texttt{GA}} -adjacent-to- \mbox{\texttt{CU}} } \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
allsanpey DNA Allawi and SantaLucia (1997)
  only GT Biochemistry 36: 10581-10594
  mismatches Allawi and SantaLucia (1998)
  and TA/TG Biochemistry 37: 2170-2179
  mismatches Allawi and SantaLucia (1998)
    Nuc Acids Res 26: 2694-2701
    Allawi and SantaLucia (1998)
    Biochemistry 37: 9435-9444
    Peyret et al. (1999)
    Biochemistry 38: 3468-3477
tur99 RNA Mathiews et al (1999)
  no adjacent J.Mol.Biol. 288: 911-940
  GU or UG base  
  pairs  

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing one tandem mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNATandemMismatch

Internal loop effect

The internal loops (more than two adjacent mismatches) are taken into account but the two first and positions cannot be mismatched. Moreover the thermodynamic parameters are still not available for every possible cases. In such a case, the program, unable to compute any relevant result, will quit with a warning. Moreover, the thermodynamics of the nucleic acids within the internal loop are salt independent and no salt correction will be applied to it. However, the thermodynamics of the terminal mismatches are salt dependent and a salt correction will be applied to them. The thermodynamic model for DNA and RNA duplexes are similar.

DNA duplexes :Model from John Santalucia, Jr. and Donald Hicks, 2004

\begin{multline*}
\Delta h {(\mbox{internal-loop(n)})} =
\delta{}h_\mathrm{asymm...
...nal-mismatch}  +
\delta{}s_\mathrm{right-terminal-mismatch}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{internal-loop(n)}$ accounts for the internal loop of n nucleotides.

$ \delta{}h_\mathrm{asymmetry}$ accounts for the internal loop asymmetry (when the number of nucleic acid within the internal loop is higher in one of the strand).

$ \delta{}h_\mathrm{left-terminal-mismatch}$ accounts for the identity of the first mismatch nucleotides of the loop.

$ \delta{}h_\mathrm{right-terminal-mismatch}$ accounts for the identity of the last mismatch nucleotides of the loop.

Example : Symmetric internal loop

\begin{multline*}
\Delta H {\mbox{\texttt{G ACCG C}} \choose \mbox{\texttt{C CAT...
...}} +
\Delta S {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}}}\\
\end{multline*}

RNA duplexes :Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{internal-loop(n)})} =
\delta{}h_\mathrm{initi...
...{asymmetry}  +
\delta{}h_\mathrm{first-non-canonical-pairs}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{initiation-loop(n)}$ accounts for the internal loop of n nucleotides.

$ \delta{}h_\mathrm{asymmetry}$ accounts for the internal loop asymmetry (when the number of there is an unequal numbers of nucleotides on each side) with n1 and n2 the number of nucleotides on each strand..

$ \delta{}h_\mathrm{per_AU/GU}$ accounts for each AU or GU base pair adjacent to the internal loop.

$ \delta{}h_\mathrm{first-non-canonical-pairs}$ accounts for each sequence specific first mismatch (bonus). It is not applied to loops of the form 1 x (n-1) with n > 2.

Example : asymmetric internal loop

\begin{multline*}
\Delta H {\mbox{\texttt{A ACCG C}} \choose \mbox{\texttt{U C-U...
...{\mbox{\texttt{per-AU}}} +
(4 - 3)\Delta H {\mbox{asymmetry}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
san04 DNA Santalucia and Hicks (2004)
  missing asymmetry Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
  penalty,  
  not tested  
  with experimental  
  results  
tur06 RNA Lu et al (2006)
  not tested Nucleic Acids Research 34: 4912-4924
  with experimental  
  results  

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing one 1x2 internal loop. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image 1x2InternalLoop

GU wobble base pairs effect

The wobble GU base pairs are taken into account. This pairing is a non-Watson-Crick base pairing between two nucleotides in RNA molecules, but the thermodynamic stability of a wobble base pair is comparable to that of a Watson-Crick base pair. Melting can also compute the thermodynamic of patterns with several adjacent GU base pairs. This program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the GU base pairs.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{pattern-composed-of-GU-b...
...=&\sum \delta{}h_\mathrm{Crick's pair-containing-GU-base-pairs}\\
\end{array}$

Examples : One GU base pair

\begin{multline*}
\Delta H {\mbox{\texttt{GUC}} \choose \mbox{\texttt{CGG}}} =
...
...}} +
\Delta H {\mbox{\texttt{UC}} \choose \mbox{\texttt{GG}}}\\
\end{multline*}

Examples : Two adjacent GU base pairs

\begin{multline*}
\Delta H {\mbox{\texttt{GUGC}} \choose \mbox{\texttt{CGUG}}} =...
...}} +
\Delta H {\mbox{\texttt{UC}} \choose \mbox{\texttt{GG}}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
tur99 RNA Mathiews et al (1999)
    J.Mol.Biol. 288: 911-940
model limits Article
ser12 RNA Serra et al (2012)
    Biochemistry 51: 3508-3522

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing GU base pairs. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image GUBasePairs

Single dangling end effect

The single dangling ends, that is the unmatched terminal nucleotides, can be taken into account, but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible.

For DNA and RNA duplexes, this program computes the hybridisation enthalpy and entropy from the elementary parameters of the Crick's pair containing the single dangling end.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{single-dangling-end}&=&\delta{}h_\mathrm{Crick's-pair-containing-the-dangling-end}\\
\end{array}$

Example : If the duplex is :

GCTAG-
CGATCA

\begin{multline*}
\Delta H {\mbox{\texttt{GCTAG-}} \choose \mbox{\texttt{CGATCCA...
...} +
\Delta H {\mbox{\texttt{G-}} \choose \mbox{\texttt{CA}}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
bom00 DNA Bommarito et al. (2000)
    Nuc Acids Res 28: 1929-1934
sugdna02 DNA Ohmichi et al. (2002)
  only terminal J. Am. Chem. Soc. 124: 10367-10372
  poly A  
  self complementary  
  sequences  
sugrna02 RNA Ohmichi et al. (2002)
  only terminal poly A J. Am. Chem. Soc. 124: 10367-10372
  self complementary  
  sequences  
ser08 RNA O'tool et al. (2006)
  only 3' UA, Nucleic Acids research 34: 3338-3344
  GU and UG terminal Miller et al. (2008)
  base pairs Nucleic Acids research 36: 5652-5659
  only 5' UG and GU  
  terminal base pairs  

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing single dangling ends. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNASingleDanglingEnd

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing single dangling ends. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNASingleDanglingEnd

Double dangling end effect

The double dangling ends, that is the two adjacent unmatched terminal nucleotides, can be taken into account (mostly for RNA sequences). This program computes the hybridisation enthalpy and entropy in two times : First, it computes the energy from the single dangling end as if the duplex contained only a single danging end and then, it adds a bonus for the second dangling end if it is necessary.

\begin{multline*}
\Delta{}h_\mathrm{double-dangling-end} =
\delta{}h_\mathrm{sin...
...gling-end}  +
\delta{}h_\mathrm{bonus-second-dangling-end}\\
\end{multline*}

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{UAC}} \choose \mbox{\texttt{A-}}} =
\...
...{UA}} +
\Delta H {\mbox{bonus-pyrimidine-purine-pyrimidine}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
sugdna02 DNA Ohmichi et al. (2002)
  only terminal J. Am. Chem. Soc. 124: 10367-10372
  poly A  
  self complementary  
  sequences  
sugrna02 RNA Ohmichi et al. (2002)
  only terminal J. Am. Chem. Soc. 124: 10367-10372
  poly A  
  self complementary  
  sequences  
ser05 RNA O'toole et al. (2005)
  depends on RNA 11: 512-516
  the available  
  thermodynamic  
  parameters for  
  single dangling  
  ends  
ser06 RNA O'toole et al. (2006)
    Nucleic Acids research 34: 3338-3344

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing double dangling ends. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNASecondDanglingEnd

Long dangling end effect (poly A)

The long dangling ends, that is all the adjacent unmatched terminal nucleotides, can be taken into account (only for polyA dangling ends for the moment). It is possible to compute the thermodynamic form one to four poly A dangling end. This program computes the hybridisation enthalpy and entropy from the parameters of the long dangling end with the adjacent terminal base pair.

\begin{multline*}
\Delta{}h_\mathrm{long-dangling-end} =
\delta{}h_\mathrm{adjacent-terminal-base-pair+polyA} \\
\end{multline*}

Example :

If the duplex is :

GCTAG--
CGATCAAA

\begin{multline*}
\Delta H {\mbox{\texttt{GCTAG-}} \choose \mbox{\texttt{CGATC...
...\Delta H {\mbox{\texttt{G-}} \choose \mbox{\texttt{CAAA}}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
sugdna02 DNA Ohmichi et al. (2002)
  only terminal J. Am. Chem. Soc. 124: 10367-10372
  poly A  
  self complementary  
  sequences  
sugrna02 RNA Ohmichi et al. (2002)
  only terminal J. Am. Chem. Soc. 124: 10367-10372
  poly A  
  self complementary  
  sequences  

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing long polyA dangling ends. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNALongDanglingEnd

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing long polyA dangling ends. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNALongDanglingEnd

Single bulge loop effect

The single bulge loops, that is the single unmatched internal nucleotides, can be taken into account. , but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible. There are several different models to compute the thermodynamic of single bulge loop:

DNA and RNA duplexes :nearest neighbor model "NNN"

\begin{multline*}
\Delta h {(\mbox{single-bulge-loop})} =
\delta{}h_\mathrm{unpaired-nucleotid+adjacent-base-pairs} \\
\end{multline*}

Example : If the duplex is :

GCTTAGGC
CGA-TCCG

\begin{multline*}
\Delta H {\mbox{\texttt{GCTTAGGC}} \choose \mbox{\texttt{CGA-T...
...
\Delta H {\mbox{\texttt{AGGC}} \choose \mbox{\texttt{TCCG}}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

However, some types of single bulge loop can't be only modelled with a NNN nearest neighbor model and the following models can give more reliable and accurate results (mostly for RNA single bulge loops.)

DNA duplexes :Model from John Santalucia, Jr. and Donald Hicks, 2004

\begin{multline*}
\Delta h {(\mbox{single-bulge-loop})} =
\delta{}h_\mathrm{inte...
...athrm{intervening-NN} +
\delta{}s_\mathrm{closing-AT-penalty}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{bulge-loop-of-1}$ accounts for the bulge loop of 1 nucleotide.

$ \delta{}h_\mathrm{intervening-NN}$ accounts for the intervening base pair stack.

$ \delta{}h_\mathrm{closing-AT-penalty}$ accounts for each AT base pair adjacent to the single bulge loop.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} =
\...
...} +
\Delta S {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

RNA duplexes :Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{single-bulge-loop})} =
\delta{}h_\mathrm{initiation-bulge-loop-of-1} +
\delta{}h_\mathrm{intervening-NN} \\
\end{multline*}

Where :

$ \delta{}h_\mathrm{initiation-bulge-loop-of-1}$ accounts for the initiation of bulge loop of 1 nucleotide.

$ \delta{}h_\mathrm{intervening-NN}$ accounts for the intervening base pair stack.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} =
\...
...} +
\Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$) For further information, see the referenced articles.


model limits Article
tan04 DNA Tanaka et al (2004)
    Biochemistry 43 : 7143-7150
san04 DNA Santalucia and Hicks (2004)
  missing Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
  closing AT  
  penalty  
ser07 RNA Blose et al (2007)
  les reliable Biochemistry 46 : 15123-15135
  results  
  some missing  
  parameters  
tur06 RNA Lu et al (2006)
    Nucleic Acids Research 34: 4912-4924

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing one single bulge loop. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNASingleBulgeLoop

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing one single bulge loop. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNASingleBulgeLoop

long bulge loop effect

The long bulge loops, that is all the adjacent unmatched internal nucleotides, can be taken into account. , but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible. The RNA and DNA thermodynamic models are similar :

DNA duplexes :Model from John Santalucia, Jr. and Donald Hicks, 2004

\begin{multline*}
\Delta h {(\mbox{long-bulge-loop})} =
\delta{}h_\mathrm{closin...
...thrm{bulge-loop-of-n} +
\delta{}s_\mathrm{closing-AT-penalty}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{bulge-loop-of-n}$ accounts for the bulge loop of n nucleotides.

$ \delta{}h_\mathrm{closing-AT-penalty}$ accounts for each AT base pair adjacent to the long bulge loop.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{GACGC}} \choose \mbox{\texttt{C-G}}}...
...e \mbox{\texttt{C-G}}} =
\Delta S {\mbox{bulge-loop-of-3}} \\
\end{multline*}

RNA duplexes : Model from Zhi Johm Lu, Douglas H. Turner and David H. Mathews, 2006

\begin{multline*}
\Delta h {(\mbox{long-bulge-loop})} =
\delta{}h_\mathrm{initiation-bulge-loop-of-n}  +
\delta{}h_\mathrm{per-AU/GU-penalty}\\
\end{multline*}

Where :

$ \delta{}h_\mathrm{initiation-bulge-loop-of-n}$ accounts for the initiation of the bulge loop of n nucleotides.

$ \delta{}h_\mathrm{per-AU/GU-penalty}$ accounts for each AU or GU base pair adjacent to the long bulge loop.

Example :

\begin{multline*}
\Delta H {\mbox{\texttt{AACGC}} \choose \mbox{\texttt{U-G}}}...
...ulge-loop-of-3}} +
1 \times \Delta H {\mbox{per-AU-penalty}} \\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
san04 DNA Santalucia and Hicks (2004)
  missing closing Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
  AT penalty  
  not tested  
  with experimental  
  results  
tur06 RNA Lu et al (2006)
  not tested Nucleic Acids Research 34: 4912-4924
  with experimental  
  results  

Inosine bases effect

The inosine bases (I) are taken into account, but all the thermodynamic parameters are not available. In such a case, the result is unpredictable, and all cases are possible, so the program quit with a warning. For the RNA duplexes, only the thermodynamic parameters for IU base pairs are available for the moment. This program computes the hybridisation enthalpy and entropy from the elementary parameters of each Crick's pair containing the inosine base.

$\displaystyle \begin{array}[t]{ccc}
\Delta{}h_\mathrm{pattern-containing-inosi...
...&\sum
\delta{}h_\mathrm{Crick's pair-containing-inosine-bases}\\
\end{array}$

Examples : One inosine base

\begin{multline*}
\Delta H {\mbox{\texttt{AIC}} \choose \mbox{\texttt{TAG}}} =
...
...}} +
\Delta H {\mbox{\texttt{IC}} \choose \mbox{\texttt{AG}}}\\
\end{multline*}

Examples : Two adjacent base pairs containing inosine

\begin{multline*}
\Delta H {\mbox{\texttt{GIAC}} \choose \mbox{\texttt{CAIG}}} =...
...}} +
\Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{IG}}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
san05 DNA Watkins and Santalucia (2005)
  missing parameters Nucleic acids research 33 : 6258-6267
  for tandem  
  base pairs  
  containing  
  inosine bases  
zno07 RNA Wright et al. (2007)
  only IU base Biochemistry 46 : 4625-4634
  pairs  

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing inosine. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNAInosine

Figure: Comparison of experimental and computed Tm for various sets of RNA sequences containing inosine. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNAInosine

Azobenzenes effect

The trans azobenzenes (X_T) and cis azobenzenes (X_C) in DNA duplexes are taken into account. Be aware : when the number of cis azobenzenes increases in the sequence, the predictions are less accurate and less reliable.

\begin{multline*}
\Delta{}h_\mathrm{pattern-containing-azobenzene} =
\delta{}h_\mathrm{Crick's pair-containing-azobenzene+adjacent-base-pairs}\\
\end{multline*}

Example : If the duplex is :

GCTX_CAGGC
CGATCCG

\begin{multline*}
\Delta H {\mbox{\texttt{GCTX\_CAGGC}} \choose \mbox{\texttt{CG...
...
\Delta H {\mbox{\texttt{AGGC}} \choose \mbox{\texttt{TCCG}}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
asa05 DNA Asanuma et al. (2005)
  less reliable Nucleic acids Symposium Series 49 : 35-36
  results when  
  the number  
  of cis azobenzene  
  increases  

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing azobenzene. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 2\cdot{}10^{-6}$ M
Image Azobenzene

2-Hydroxyadenine bases effect

The 2-hydroxyadenine bases (A*) in DNA duplexes are taken into account, but only in this two different sequence contexts : 5' GA*C 3' and 5' TA*A 3'. The program computes the enthalpy and the entropy in two times : first it computes the enthalpy and entropy of the two Crick's pairs containing the hydroxyadenine as if the base pair containing the hydroxyadenine was a simple AT base pair, and then it computes the hydroxyadenine increments.

\begin{multline*}
\Delta{}h_\mathrm{pattern-containing-hydroxyadenine} =
\sum \d...
...h-AT-base-pair}  +
\delta{}h_\mathrm{hydroxyadenine-increment}
\end{multline*}

Examples

\begin{multline*}
\Delta H {\mbox{\texttt{GA*C}} \choose \mbox{\texttt{CCG}}} = ...
...x{\texttt{CG}}}  +
\Delta H {\mbox{increment-for-GA*C/CCG}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

For further information, see the referenced articles.


model limits Article
sug01 DNA Kawakami et al.(2001)
  only in 5' Nucleic acids research 29 : 3289-3296
  GA*C 3'  
  and 5' TA*A  
  contexts  

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing hydroxyadenine. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image Hydroxyadenine

Single Locked nucleic acid effect

The locked nucleic acids (AL, GL, CL, TL) in DNA duplexes are taken into account.

DNA duplexes : Model from McTigue et al., 2004

The program computes the enthalpy and the entropy in two times : first it computes the enthalpy and entropy of the two Crick's pairs containing the locked nucleic acid as if the locked nucleic acid was a simple nucleic acid, and then it computes the locked nucleic acid increments for each Crick's base pair containing the locked nucleic acid.

\begin{multline*}
\Delta{}h_\mathrm{pattern-containing-Locked-Nucleic-Acid} =
\s...
...elta{}h_\mathrm{increment-Crick's pair-with-Locked-Nucleic-Acid}
\end{multline*}

Examples

\begin{multline*}
\Delta H {\mbox{\texttt{GALC}} \choose \mbox{\texttt{CTG}}} = ...
...crement-for-GAL/CT}} +
\Delta H {\mbox{increment-for-ALC/TG}}\\
\end{multline*}

(The same computation is performed for $ \Delta S$)

DNA duplexes : Model from Owczarzy et al., 2011

The program computes the enthalpy and the entropy following the same nearest-neighbor formula as for perfectly matching Crick's pairs.

Examples

\begin{multline*}
\Delta H {\mbox{\texttt{GALC}} \choose \mbox{\texttt{CTG}}} = ...
... +
\Delta H {\mbox{\texttt{ALC}} \choose \mbox{\texttt{CG}}} \\
\end{multline*}

For further information, see the referenced articles.


model limits Article
mct04 DNA McTigue et al.(2004)
    Biochemistry 43 : 5388-5405
owc11 DNA Owczarzy et al.(2011)
    Biochemistry 50 : 9352-9367

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing single Locked Nucleic Acid. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 5\cdot{}10^{-6}$ M
Image LockedNucleicAcid

Consecutive Locked nucleic acids effect

The consecutive locked nucleic acids (AL, GL, CL, TL) in DNA duplexes are taken into account. The program computes the enthalpy and the entropy following the same nearest-neighbor formula as for perfectly matching Crick's pairs.

Examples

\begin{multline*}
\Delta H {\mbox{\texttt{GALCLC}} \choose \mbox{\texttt{CTGG}}}...
... +
\Delta H {\mbox{\texttt{CLC}} \choose \mbox{\texttt{GG}}} \\
\end{multline*}

For further information, see the referenced articles.


model limits Article
owc11 DNA Owczarzy et al.(2011)
    Biochemistry 50 : 9352-9367

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing consecutive Locked Nucleic Acids. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 2\cdot{}10^{-6}$ M
Image TandemLockedNucleicAcids

Consecutive Locked nucleic acids with a single mismatch effect

The consecutive locked nucleic acids with a single mismatch (AL, GL, CL, TL) in DNA duplexes are taken into account. The program computes the enthalpy and the entropy following the same nearest-neighbor formula as for perfectly matching Crick's pairs.

Examples

\begin{multline*}
\Delta H {\mbox{\texttt{GALCLGLC}} \choose \mbox{\texttt{CTTCG...
...}
\Delta H {\mbox{\texttt{GLC}} \choose \mbox{\texttt{CG}}} \\
\end{multline*}

For further information, see the referenced articles.


model limits Article
owc11 DNA Owczarzy et al.(2011)
    Biochemistry 50 : 9352-9367

Figure: Comparison of experimental and computed Tm for various sets of DNA sequences containing consecutive Locked Nucleic Acids and a single mismatch. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 2\cdot{}10^{-6}$ M
Image SingleMismatchLockedNucleicAcid

The melting temperature

Then the melting temperature is computed by the following formula:

Tm = $ \frac{\Delta{}H}{\Delta{}S + R \ln (C_T/F)} - 273.15 $  
       
    Tm in K (for [Na$ ^+$] = 1 M)  

In case of self complementary sequences, if the sequence (5' 3') is a sequence of type G(CNG)xC and x > 4, the sequence mainly turns into hairpin loops and this program will compute the melting temperature with this formula :

Tm = $ \frac{\Delta{}H}{\Delta{}S} - 273.15 $  
       
    Tm in K  

Moreover, no ion correction will be applied to this formula.

Correction for the concentration of nucleic acid

F is 1 in the case of self-complementarity oligonucleotides. If the ODNs are not self-complementary, F is 4 if both strands are present in equivalent amount and F is 1 if one strand is in excess (for instance in PCR experiments). As a matter of facts, when the oligonucleotides are not self-complementary, the formula in the denominator is $ C_{\mbox{max}} - C_{\mbox{min}}/2$ where $ C_{\mbox{max}}$ is the concentration of the strand in excess and $ C_{\mbox{min}}$ the concentration of the other strand. If the excess is sufficient, the total concentration is equivalent to the concentration of the strand in excess. Therefore, if one strand is in excess, the actual formula is effectively $ C_{\mbox{max}} - C_{\mbox{min}}/2$ but if $ C_{\mbox{max}} \gg C_{\mbox{min}}$, $ C_{\mbox{max}} - C_{\mbox{min}}/2$ is equivalent to the total concentration $ C_T$. If $ C_{\mbox{max}}$ is close to $ C_{\mbox{min}}$, $ C_{\mbox{max}} - C_{\mbox{min}}/2$ is equivalent to $ C_T/4$, which is the default correction.

F is 4 by default but note that MELTING can detect self complementary sequences for perfectly matching sequences even though there is(are) dangling end(s). In this case, the program will automatically change F to 1. In addition to that, the computation takes an entropic term to correct for self-complementarity. In case of other self complementary sequences which doesn't match perfetcly, the option -self must be used to inform the program of the self complementarity.

Figure: Comparison of experimental and computed Tm for various sets of DNA self complementary sequences. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image DNASelfComplementarity

Figure: Comparison of experimental and computed Tm for various sets of RNA self complementary sequences. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 1\cdot{}10^{-4}$ M
Image RNASelfComplementarity

Correction for the concentration of cations

After the program computed the melting temperature for $ [$Na$ ^+]$=1, an ion correction wille be applied either directly on the computed melting temperature or on the computed entropy. In the last case, the melting temperature is computed using the first formula of the Melting temperature section. We must enter at least one of the following ion concentrations : $ [$Na$ ^+]$, $ [$K$ ^+]$, $ [$Tris$ ^+]$ or $ [$Mg$ ^{2+}]$ and several ion corrections are proposed (see the reference table to have more information):

Sodium corrections

  • ahs01

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}+0.847 \times (N - 1) \times \log [\mbox{Na}^+]
$

    Where N is the length of the duplex.
  • kam71

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+(7.95 - 3.06 \times \chi_{GC}) \times \ln [\mbox{Na}^+]
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • marschdot

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (8.75 - 2.83 \times \chi_{GC}) \times \ln [\mbox{Na}^+]
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • owc1904

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (-3.22 \times \chi_{GC} - 6.39) \times \ln [\mbox{Na}^+]
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • owc2004

    $\displaystyle \frac{1}{Tm}=\frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}}+ (3.85 \times \chi_{GC} - 6.18) \times \frac{1}{100000} \times \ln [\mbox{Na}^+]
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • owc2104

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (-4.62 \times \chi_{GC} + 4.52) \times \ln [\mbox{Na}^+]
$

    $\displaystyle - 0.985 \times \ln [($Na$\displaystyle ^+)^2]
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • owc2204

    \begin{multline*}
\frac{1}{Tm}=\frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}}+ (4.29 \times \chi_{GC} - 3.95) \times
\end{multline*}

    \begin{multline*}
\frac{1}{100000} \times \ln [\mbox{Na}^+] +
9.40 \times \frac{1}{1000000} \times \ln [\mbox{Na}^+]
\end{multline*}

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex.
  • san96

    $\displaystyle 12.5 \log [$Na$\displaystyle ^+]
$

  • san04

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 0.368 * (N - 1) \times \ln [\mbox{Na}^+]
$

    Where N is the length of the duplex.
  • schlif

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 16.6 \times \log [\mbox{Na}^+]
$

  • tanna06

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g1
$

    Where N is the length of the duplex.

    $\displaystyle g1=a1 + \frac{b1}{N}
$

    $\displaystyle a1= -0.07 \times \ln [$Na$\displaystyle ^+] + 0.012 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    $\displaystyle b1= 0.013 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    item tanna07

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g1
$

    Where N is the length of the duplex.

    $\displaystyle g1=a1 + \frac{b1}{N}
$

    $\displaystyle a1= -0.075 \times \ln [$Na$\displaystyle ^+] + 0.012 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    $\displaystyle b1= 0.018 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

  • wet91

    $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 16.6 \log \frac{[\mbox{Na}^+]}{1 + 0.7 [\mbox{Na}^+]} + 3.85
$


correction contexts Article
ahs01 DNA von Ahsen et al ,2001
  Na>0 Clinical Chemistry, 47, 1956-1961.
kam71 DNA Frank-Kamenetskii et al. 1971
  Na>=0.069 Biopolymers 10, 2623-2624.
  Na<=1.02  
marschdot DNA Marmur, J., and Doty, P. (1962)
  Na>=0.069 J. Mol. Biol. 5, 109-118.
  Na<=1.02 Blake and Delcourt. (1998) Nucleic Acids Res. 26, 3323-3332
    and corrigendum.
owc1904 DNA Owczarzy et al.,2004
  Na>0 Biochemistry,43, 3537-3554.
owc2004 DNA Owczarzy et al., 2004
  Na>0 Biochemistry, 43, 3537-3554.
owc2104 DNA Owczarzy et al., 2004
  Na>0 Biochemistry, 43, 3537-3554.
owc2204 DNA Owczarzy et al., 2004
  Na>0 Biochemistry, 43, 3537-3554.
owc2204 DNA Owczarzy et al., 2004
  Na>0 Biochemistry,43, 3537-3554.
san96 DNA SantaLucia et al.(1996)
  Na>=0.1 Biochemistry 35 : 3555-3562
san04 DNA Santalucia and Hicks (2004)
  Na>=0.05 Annu. Rev. Biophys. Biomol. Struct 33 : 415-440
  Na<=1.1 John Santalucia, Jr., 1998
    Proc. Natl. Acad. Sci. USA, 95, 1460-1465
  oligonucleotides  
  inferior to 16 bases  
schlif DNA Schildkraut, C., and Lifson, S. (1965)
  Na>=0.07 Biopolymers 3, 195-208.
  Na<=0.12  
tanna06 DNA Tan et al. 2006,
  Na>=0.001 Biophysical Journal, 90, 1175-1190.
  Na<=1  
tanna07 RNA Tan et al, 2007
  Na>=0.003 Biophysical Journal, 92, 3615-3632.
  Na<=1  
wet91 RNA, DNA Wetmur 1991
  and RNA/DNA Critical reviews in biochemistry and molecular
  Na>0 biology, 26, 227-259

Magnesium corrections

  • owcmg08

    $\displaystyle \frac{1}{Tm_{[\mbox{Mg}^{2+}]}} = \frac{1}{Tm_{[\mbox{Na}^+]=1\;\...
...ox{Mg}^{2+}]) + \chi_{GC} (c + d \ln [\mbox{Mg}^{2+}]) + \frac{1}{2 (Nbp-1)}
$

    $\displaystyle (-e + f \ln [$Mg$\displaystyle ^{2+}] + g (\ln [$Mg$\displaystyle ^{2+}])^{2}])
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex. Nbp is the number of base pairs and a, b, c, d, e, f, g fixed to :

    a = 3.92 x $ 10^{-5}$
    b = 9.11 x $ 10^{-6}$
    c = 6.26 x $ 10^{-5}$
    d = 1.42 c $ 10^{-5}$
    e = 4.82 x $ 10^{-4}$
    f = 5.25 x $ 10^{-4}$
    g = 8.31 x $ 10^{-5}$.

  • tanmg06

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g2
$

    Where N is the length of the duplex.

    $\displaystyle g2=a2 + \frac{b2}{(N)^2}
$

    $\displaystyle a2= 0.02 \times \ln [$Mg$\displaystyle ^{2+}] + 0.0068 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    $\displaystyle b2= 1.18 \times \ln [$Mg$\displaystyle ^{2+}] + 0.344 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    item tanmg07

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g2
$

    Where N is the length of the duplex.

    $\displaystyle g2=a2 + \frac{b2}{(N)^2}
$

    $\displaystyle a2= \frac{-0.6}{N} + 0.025 \times \ln [$Mg$\displaystyle ^{2+}] + 0.0068 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$

    $\displaystyle b2= \ln [$Mg$\displaystyle ^{2+} + 0.38 \times (\ln [$Mg$\displaystyle ^{2+}])^2
$


correction limits Article
oxcmg08 DNA Owczarzy et al.,2008
  Mg>=0.0005 Biochemistry, 47, 5336-5353.
  Mg<=0.6  
tanmg06 DNA Tan et al. 2006
  Mg>=0.0001 Biophysical Journal, 90, 1175-1190.
  Mg<=1  
  oligomer  
  length  
  superior to  
  6 base pairs  
tanmg07 RNA Tan et al, 2007
  Mg>=0.1 Biophysical Journal, 92, 3615-3632.
  Mg<=0.3  

Mixed Na Mg corrections

  • owcmix08

    $\displaystyle \frac{1}{Tm_{[\mbox{Mg}^{2+}]}} = \frac{1}{Tm_{[\mbox{Na}^+]=1\;\...
...ox{Mg}^{2+}]) + \chi_{GC} (c + d \ln [\mbox{Mg}^{2+}]) + \frac{1}{2 (Nbp-1)}
$

    $\displaystyle (-e + f \ln [$Mg$\displaystyle ^{2+}] + g (\ln [$Mg$\displaystyle ^{2+}])^{2}])
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the duplex. Nbp is the number of base pairs. b, c, e, f are fixed as in the magnesium correction owcmg08.

    $\displaystyle a = 3.92\cdot{}10^{-5} (0.843 - 0.352 [$Mon$\displaystyle ^+]^{0.5} \ln [$Mon$\displaystyle ^+])
$

    $\displaystyle d = 1.42\cdot{}10^{-5} (1.279 - 4.03\cdot{}10^{-3} \ln [$Mon$\displaystyle ^+] -
8.03\cdot{}10^{-3} \ln [$Mon$\displaystyle ^+]^{2})
$

    $\displaystyle g = 8.31\cdot{}10^{-5} (0.486 - 0.258 \ln [$Mon$\displaystyle ^+] + 5.25\cdot{}10^{-3}
\ln [$Mon$\displaystyle ^+]^{3}
$

  • tanmix07

    $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times ((N - 1) \times (x1 \times g1 + x2 \times g2) + g12))
$

    Where N is the length of the duplex.

    $\displaystyle g12 = -0.6 \times x1 \times x2 \times \ln [$Na$\displaystyle ^+] \times \frac{\ln [(\frac{1}{x1} - 1) \times \mbox{Na}^+]}{N}
$

    See what is g1 and g2 in the sodium corrections tanna06 and tanna07 (g1) and magnesium corrections tanmg06 and tanmg07 (g2). Formula representing the fractional contribution of Na+ ions.

    $\displaystyle x1 = \frac{[\mbox{Na}^+]}{(\mbox{Na}^+ + (\frac{8.1 - 32.4}{N}) \times (5.2 - \ln [\mbox{Na}^+]) \times \mbox{Mg}^{2+})}
$

    Formula representing the fractional contribution of Mg2+ ions.

    $\displaystyle x2= 1-x1
$


correction limits Article
oxcmix08 DNA Owczarzy et al.,2008
  Mg>=0.0005 Biochemistry, 47, 5336-5353.
  Mg<=0.6  
  Na+K+Tris/2>0  
tanmix07 DNA Tan et al, 2007
  and RNA Biophysical Journal, 92, 3615-3632.
  Mg>=0.1  
  Mg<=0.3  
  Na+K+Tris/2>=0.1  
  Na+K+Tris/2<=0.3  

If the user doesn't enter any ion correction, the algorithm from Owczarzy et al. (2008) will be used by default :

$\displaystyle [$Mon$\displaystyle ^+] = [$Na$\displaystyle ^+] + [$k$\displaystyle ^+] + [$Tris$\displaystyle ^+]
$

Where $ [$Tris$ ^+]$ is equal to half of total tris buffer concentration. (in the option -t, it is the Tris buffer concentration which is entered).

  • if $ [$Mon$ ^+]$ = 0, a default sodium correction will be used.
  • if $ [$Mg$ ^{2+}]^0.5$ / $ [$Mon$ ^+]$ < 0.22, a default sodium correction is used. Monovalent ion influence is dominant, divalent cations can be disregarded.
  • if $ [$Mg$ ^{2+}]^0.5$ / $ [$Mon$ ^+]$ >= 0.22 and $ [$Mg$ ^{2+}]^0.5$ / $ [$Mon$ ^+]$ < 6, a default mixed Na Mg correction is used. We can have a competitive DNA or RNA binding between monovalent and divalent cations.
  • if $ [$Mg$ ^{2+}]^0.5$ / $ [$Mon$ ^+]$ >= 6, a default magnesium correction is used. Divalent cation influence is dominant, monovalent cations can be disregarded.

Moreover, if the user wants to use a sodium correction but also enters a potassium, Tris buffer and/or a magnesium concentration, a sodium equivalent concentration which takes into account the other ion concentrations is computed before applying the sodium correction. Several sodium equivalence ready to use are proposed by this program :

  • ahs01

    $\displaystyle [$NaEq$\displaystyle ^+] = [$Na$\displaystyle ^+] + [$K$\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+3.79 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]}
$

  • mit96

    $\displaystyle [$NaEq$\displaystyle ^+] = [$Na$\displaystyle ^+] + [$K$\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+4 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]}
$

  • pey00

    $\displaystyle [$NaEq$\displaystyle ^+] = [$Na$\displaystyle ^+] + [$K$\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+3.3 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]}
$

For further information, see the referenced articles :

correction limits Article
ahs01 DNA von Ahsen et al. 2001
    Clinical Chemistry, 47, 1956-1961.
mit96 DNA Mitsuhashi. et al, 1996
    J. Clin. Lab. Anal, 10, 277-284.
pey00 DNA Peyret, 2000
    Ph.D Thesis, Section .5.4.2, 128, Wayne State
    University, Detroit, MI

Correction for the concentration of denaturing agents

MELTING is currently accurate when the hybridisation is performed at pH $ 7\pm 1$, but some temperature corrections for the formamide and DMSO concentrations exists and can be applied. However, these corrections are rough approximations and results accuracy may be lost.

DMSO corrections, DMSO in %

  • ahs01

    $\displaystyle Tm=Tm(DMSO=0)-0.75 \times DMSO
$

  • cul76

    $\displaystyle Tm=Tm(DMSO=0)-0.5 \times DMSO
$

  • esc80

    $\displaystyle Tm=Tm(DMSO=0)-0.675 \times DMSO
$

  • mus81

    $\displaystyle Tm=Tm(DMSO=0)-0.6 \times DMSO
$

For further information, see the referenced articles :

correction limits Article
ahs01 DNA von Ahsen et al. 2001
  not tested Clinical Chemistry, 47, 1956-1961.
  with experimental  
  values  
cul76 DNA Cullen et al., 1976
  not tested 3, 49-62.
  with experimental  
  values  
esc80 DNA Escara et al., 1980
  not tested 19, 1315-1327.
  with experimental  
  values  
mus80 DNA Musielski et al., 1981
  not tested Z allg Microbiol 1981; 21, 447-456.
  with experimental  
  values  

formamide corrections

  • bla96

    $\displaystyle Tm=Tm(formamide=0)+ (0.453 \times \chi_{GC} - 2.88) \times formamide
$

    Where $ \chi_{GC}$ is the frequence of GC base pairs in the sequence. formamide is in mol/L
  • lincorr

    $\displaystyle Tm=Tm(formamide=0)-0.65 \times formamide
$

    Where formamide is in %.

For further information, see the referenced articles :

correction limits Article
bla96 DNA Blake and Delcourt, 1996
  not tested Vol. 24, No. 11 2095-2103
  with experimental  
  values  
  formamide in mol/L  
lincorr DNA McConaughy et al., 1969
  not tested Biochemistry 8, 3289-3295.
  with experimental Record, M.T., Jr, 1967
  in % Biopolymers, 5, 975-992.
  values Casey et al, 1977
  Formamide in Nucleic acids research, 4, 1539-1532.
  % Hutton, 1977
    Nucleic acids research, 4, 3537-3555.

Long sequences

It is important to realise that the nearest-neighbor approach has been established on small oligonucleotides. Therefore the use of MELTING in the non-approximative mode is really accurate only for relatively short sequences (Although if the sequences are two short, let's say $ <$ 6 bp, the influence of extremities becomes too important and the reliability decreases a lot). For long sequences an approximative mode has been designed. This mode is launched if the sequence length is higher than the value given by the option -T (the default threshold is 60 bp).

The melting temperature can be computed by one of the following formulas:

  • ahs01

    $\displaystyle Tm = 80.4 + 0.345 \times \%GC + \log[$Na$\displaystyle ^+] \times (17.0 - 0.135 \times \%GC) - \frac{550}{size}
$

  • che93

    $\displaystyle Tm = 69.3 + 0.41 \times \%GC - \frac{650}{size}
$

  • che93corr

    $\displaystyle Tm = 69.3 + 0.41 \times \%GC - \frac{535}{size}
$

  • marschdot

    $\displaystyle Tm = 81.5 + 16.6 \times \log[$Na$\displaystyle ^+] + 0.41 \times \%GC - \frac{675}{size}
$

  • owe69

    $\displaystyle Tm = 87.16 + 0.345 \times \%GC + \log[$Na$\displaystyle ^+] \times (20.17 - 0.066 \times \%GC)
$

  • san98

    $\displaystyle Tm = 77.1 + 11.7 \times \log[$Na$\displaystyle ^+] + 0.41 \times \%GC - \frac{528}{size}
$

  • wetdna91

    $\displaystyle Tm = 81.5 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.41\% GC - \frac{500}{size}
- \%Mismatching
$

  • wetrna91

    $\displaystyle Tm = 78 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.7\% GC - \frac{500}{size}
- \%Mismatching
$

  • wetdnarna91

    $\displaystyle Tm = 67 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.8\% GC - \frac{500}{size}
- \%Mismatching
$

For further information, see the referenced articles :

formula limits Article
ahs01 DNA von Ahsen et al. 2001
  no mismatch Clinical Chemistry, 47, 1956-1961.
che93 DNA Marmur et al., 1962
  no mismatch Journal of molecular biology, 5, 109-118.
  Na=0 Chester N et al. 1993
  Mg=0.0015 Analytical Biochemistry, 209, 284-290.
  Tris=0.01  
  K=0.05  
che93corr DNA Marmur et al., 1962
  no mismatch Journal of molecular biology, 5, 109-118.
  Na=0 Chester N et al. 1993
  Mg=0.0015 Analytical Biochemistry, 209, 284-290.
  Tris=0.01 Nicolas Von Ahsen et al. 2001
  K=0.05 Clinical Chemistry, 47, 1956-1961.
marschdot DNA Wetmur,1991
  no mismatch Critical reviews in biochemistry
    and molecular biology, 26, 227-259
    Marmur et al., 1962
    Journal of molecular biology, 5, 109-118.
    Chester et al., 1993
    Analytical Biochemistry, 209, 284-290.
    Schildkraut et al., 1965
    Biopolymers, 3, 95-110.
    Wahl et al., 1987
    Methods Enzymol;152:399 - 407.
    Britten et al.,1974
    Methods Enzymol ;29:363-418.
    Hall et al., 1980
    J Mol Evol ;16:95-110.
owe69 DNA Owen et al., 1969
  no mismatch Biopolymers, 7:503-16.
    Frank-Kamenetskii,1971
    Biopolymers;10:2623- 4.
    Blake, 1996
    Encyclopedia of molecular biology and
    molecular medicine, Vol. 2., :1-19.
    Blake et al.,1998
    Nucleic Acids Res;26:3323-32.
san98 DNA Santalucia, 1998
  no mismatch Proc Nacl Acad Sci USA
    95, 1460-1465.
    von Ahsen et al. 2001,
    Clinical Chemistry, 47, 1956-1961.
wetdna91 DNA Wetmur,1991,
    Critical reviews in biochemistry
    and molecular biology, 26, 227-259
wetrna91 RNA Wetmur,1991,
    Critical reviews in biochemistry
    and molecular biology, 26, 227-259
wetdnarna91 DNA/RNA Wetmur,1991,
    Critical reviews in biochemistry
    and molecular biology, 26, 227-259

Figure: Comparison of experimental and computed Tm for various sets of DNA approximative formulas. $ [$Na$ ^+] = 1$ M
Image DNAApproximativeMode

Figure: Comparison of experimental and computed Tm for various sets of RNA approximative formulas. $ [$Na$ ^+] = 1$ M
Image RNAApproximativeMode

Figure: Comparison of experimental and computed Tm for various sets of DNARNA approximative formulas. $ [$Na$ ^+] = 1$ M, $ [$nucleic acid$ ] = 4\cdot{}10^{-4}$ M
Image DNARNAApproximativeMode

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2
H.T. Allawi and J. SantaLucia.
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7
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8
R. D. Blake and Scott G. Delcourt.
Thermodynamic effects of formamide on DNA stability.
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9
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10
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11
S. Bommarito, N. Peyret, and J. SantaLucia.
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12
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13
RJ Britten, DE Graham, and BR Neufeld.
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14
N. Casey, J.and Davidson.
Rates of formation and thermal stabilities of RNA:DNA and DNA:DNA duplexes at high concentrations of formamide.
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15
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Testing the nearest neighbor model for canonical RNA base pairs: Revision of GU parameters.
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16
N Chester and DR Marshak.
dimethyl sulfoxide-mediated primer tm reduction : a method for analyzing the role of renaturation temperature in the polymerase chain reaction.
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17
Br Cullen and Md Bick.
Thermal denaturation of DNA from bromodeoxyuridine substitued cells.
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18
Amber R. Davis and Brent M. Znosko.
Thermodynamic characterization of single mismatches found in naturally occurring RNA.
Biochemistry, 46:13425-13436, 2007.

19
Amber R. Davis and Brent M. Znosko.
Thermodynamic characterization of naturally occurring RNA single mismatches with G-U nearest neighbors.
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20
JF Escara and Jr Hutton.
Thermal stability and renaturation of DNA in dimethyl sulfoxidesolutions: acceleration of the renaturation rate.
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21
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Simplification of the empirical relationship between melting temperature of DNA, its GC content and concentration of sodium ions in solution.
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See Also

New versions and related material can be found at

http://www.pasteur.fr/recherche/unites/neubiomol/meltinghome.html

https://sourceforge.net/projects/melting/

http://www.ebi.ac.uk/compneur-srv/melting/

You can use MELTING through a web server at http://bioweb.pasteur.fr/seqanal/interfaces/melting.htmlhttp://www.ebi.ac.uk/compneur-srv/melting/melt.php

Copyright

Melting is copyright ©1997, 2014 by Nicolas Le Novère, Marine Dumousseau and William John Gowers.

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA

Acknowledgements

Thanks to Richard Owczarzy for reporting typos in several thermodynamic parameters and reporting new public parameters. Nicolas Joly is an efficient and kind debugger and advisor. Catherine Letondal wrote the HTML interface to melting. Thanks to Nirav Merchant, Taejoon Kwon, Leo Schalkwyk, Mauro Petrillo, Andrew Thompson, Wong Chee Hong, Ivano Zara for their bug fixes and comments. Thanks to Richard Owczarzy for his magnesium correction. Thanks to Charles Plessy for the graphical interface files. Thanks to Daniel McGreal for the SOAP interface of MELTING at the EMBL-EBI. Thanks to Nicolas Rodriguez for the current web interface and finally thanks to the usenet helpers, particularly Olivier Dehon and Nicolas Chuche.

Authors

Nicolas Le Novère, Marine Dumousseau and William John Gowers,
EMBL-EBI, Wellcome-Trust Genome Campus Hinxton Cambridge, CB10 1SD, UK n.lenovere@gmail.com

History

The Java version has been rewriten from the beginning. See the file ChangeLog for the changes of the versions 4 and more recent.

About this document ...

MELTING - nearest-neighbor computation of nucleic acid hybridation

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Copyright © 1997, 1998, 1999, Ross Moore, Mathematics Department, Macquarie University, Sydney.

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latex2html -split 1 -dir html/ -local_icons melting.tex

The translation was initiated by Marine on 2014-08-08

Marine 2014-08-08
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\expandafter\vfill \else\expandafter\vss\fi}% \providecommand{\selectlanguage}[1]{}% \makeatletter \tracingstats = 1 \providecommand{\Beta}{\textrm{B}} \providecommand{\Mu}{\textrm{M}} \providecommand{\Kappa}{\textrm{K}} \providecommand{\Rho}{\textrm{R}} \providecommand{\Epsilon}{\textrm{E}} \providecommand{\Chi}{\textrm{X}} \providecommand{\Iota}{\textrm{J}} \providecommand{\omicron}{\textrm{o}} \providecommand{\Zeta}{\textrm{Z}} \providecommand{\Eta}{\textrm{H}} \providecommand{\Omicron}{\textrm{O}} \providecommand{\Nu}{\textrm{N}} \providecommand{\Tau}{\textrm{T}} \providecommand{\Alpha}{\textrm{A}} \begin{document} \pagestyle{empty}\thispagestyle{empty}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength hsize=\the\hsize}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength vsize=\the\vsize}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength hoffset=\the\hoffset}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength voffset=\the\voffset}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength topmargin=\the\topmargin}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength topskip=\the\topskip}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength headheight=\the\headheight}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength headsep=\the\headsep}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength parskip=\the\parskip}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength oddsidemargin=\the\oddsidemargin}\lthtmltypeout{}% \makeatletter \if@twoside\lthtmltypeout{latex2htmlLength evensidemargin=\the\evensidemargin}% \else\lthtmltypeout{latex2htmlLength evensidemargin=\the\oddsidemargin}\fi% \lthtmltypeout{}% \makeatother \setcounter{page}{1} \onecolumn % !!! IMAGES START HERE !!! {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4553}% $ [\unhbox \voidb@x \hbox {Na}^+] = 1$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4555}% $ [\unhbox \voidb@x \hbox {nucleic acid}] = 4\cdot {}10^{-4}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4563}% $ [\unhbox \voidb@x \hbox {nucleic acid}] = 2\cdot {}10^{-4}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4571}% $ [\unhbox \voidb@x \hbox {nucleic acid}] = 1\cdot {}10^{-4}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4723}% $ [\unhbox \voidb@x \hbox {nucleic acid}] = 2\cdot {}10^{-6}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4739}% $ [\unhbox \voidb@x \hbox {nucleic acid}] = 5\cdot {}10^{-6}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{section} \stepcounter{section} \stepcounter{section} \stepcounter{subsection} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4795}% $ [$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4796}% $ ^+]$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsection} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4801}% $ ^{0.5}]$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{section} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay4805}% $\displaystyle \begin{array}[t]{ccc} \Delta{}H&=&\delta{}h_\mathrm{initiation}+\sum \delta{}h_\mathrm{structure}\\ \Delta{}S&=&\delta{}s_\mathrm{initiation}+\sum \delta{}s_\mathrm{structure} \end{array} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay4809}% $\displaystyle \begin{array}[t]{ccc} \Delta{}H&=&\delta{}h_\mathrm{initiation}+\delta{}h_\mathrm{structure1}+\delta{}h_\mathrm{structure2}+\delta{}h_\mathrm{structure3}\\ \Delta{}S&=&\delta{}s_\mathrm{initiation}+\delta{}s_\mathrm{structure1}+\delta{}s_\mathrm{structure2}+\delta{}s_\mathrm{structure3} \end{array} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay4812}% $\displaystyle \begin{array}[t]{ccc} \Delta{}h_\mathrm{perfectly-matching}&=&\sum \delta{}h_\mathrm{Crick's pair}\\ \Delta{}s_\mathrm{perfectly-matching}&=&\sum \delta{}s_\mathrm{Crick's pair} \end{array} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar521}% \begin{multline*} \Delta H {\mbox{\texttt{AGCGA}} \choose \mbox{\texttt{TCGCT}}} = \Delta H {\mbox{\texttt{AG}} \choose \mbox{\texttt{TC}} } + \Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}} } + \Delta H {\mbox{\texttt{CG}} \choose \mbox{\texttt{GC}} } + \Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CT}} } \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4905}% $ \Delta S$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4910}% $ ^+] = 1$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4913}% $ ] = 4\cdot{}10^{-4}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4928}% $ ] = 2\cdot{}10^{-4}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline4943}% $ ] = 1\cdot{}10^{-4}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay4968}% $\displaystyle \begin{array}[t]{ccc} \Delta{}H&=&\Delta{}h_\mathrm{sequence-of-type-\texttt{G(CNG)xC}}\\ \end{array} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar585}% \begin{multline*} \Delta H {\mbox{\texttt{GCAGCAGCAGC}} \choose \mbox{\texttt{CGACGACGACG}}} = \Delta H {(\mbox{3-CAG-repeats})} \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay5007}% $\displaystyle \begin{array}[t]{ccc} \Delta{}h_\mathrm{single-mismatch}&=&\sum \delta{}h_\mathrm{Crick's-pair-containing-the-mismatch}\\ \end{array} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar620}% \begin{multline*} \Delta H {\mbox{\texttt{ATC}} \choose \mbox{\texttt{TCG}}} = \Delta H {\mbox{\texttt{AT}} \choose \mbox{\texttt{TC}} } + \Delta H {\mbox{\texttt{TC}} \choose \mbox{\texttt{CG}} } \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar640}% \begin{multline*} \Delta H {\mbox{\texttt{CAT}} \choose \mbox{\texttt{GAU}}} = \Delta H {\mbox{\texttt{CA}} \choose \mbox{\texttt{GA}} } + \Delta H {\mbox{\texttt{AT}} \choose \mbox{\texttt{AU}} } \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar656}% \begin{multline*} \Delta h {(\mbox{single-mismatch})} = \delta{}h_\mathrm{mismatch-nucleotides} + \delta{}h_\mathrm{mismatch-NN-interaction} + \delta{}h_\mathrm{AU/GU} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5047}% $ \delta{}h_\mathrm{mismatch-nucleotides}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5049}% $ \delta{}h_\mathrm{mismatch-NN interaction}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5051}% $ \delta{}h_\mathrm{AU/GU}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar672}% \begin{multline*} \Delta H {\mbox{\texttt{AUC}} \choose \mbox{\texttt{UUG}}} = \Delta H {\mbox{\texttt{U}} \choose \mbox{\texttt{U}} } + 1 \times \Delta H {\mbox{\texttt{AU}} } + \Delta H {\mbox{\texttt{RYY}} \choose \mbox{\texttt{YYR}} } \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar682}% \begin{multline*} \Delta h {(\mbox{single-mismatch})} = \delta{}h_\mathrm{initiation-loop-of-2} + \delta{}h_\mathrm{per-AU/GU} + \delta{}h_\mathrm{GG} + \delta{}h_\mathrm{RU/YU}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5058}% $ \delta{}h_\mathrm{initiation-loop-of-2}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5060}% $ \delta{}h_\mathrm{GG}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5062}% $ \delta{}h_\mathrm{RU/YU}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5064}% $ \delta{}h_\mathrm{per-AU/GU}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar702}% \begin{multline*} \Delta H {\mbox{\texttt{AUC}} \choose \mbox{\texttt{UUG}}} = \Delta H {\mbox{initiation-loop-of-2}} + 1 \times \Delta H {\mbox{\texttt{per-AU}} } + \Delta H {\mbox{\texttt{RU}} \choose \mbox{\texttt{YU}} } \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmldisplayA{multlinestar729}% \begin{multline*} \Delta{}h_\mathrm{tandem-mismatch} = \delta{}h_\mathrm{Crick's-pair-containing-tandem-mismatch} \\+ \sum \delta{}h_\mathrm{Crick's-pair-containing-single-mismatch} \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar738}% \begin{multline*} \Delta H {\mbox{\texttt{ATGC}} \choose \mbox{\texttt{TCAG}}} = \Delta H {\mbox{\texttt{AT}} \choose \mbox{\texttt{TC}} } + \Delta H {\mbox{\texttt{TG}} \choose \mbox{\texttt{CA}} } + \Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}} } \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar756}% \begin{multline*} \Delta h {(\mbox{tandem-mismatch})} = \delta{}h_\mathrm{tandem-mismatch+closing-base-pairs} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar764}% \begin{multline*} \Delta H {\mbox{\texttt{G AC C}} \choose \mbox{\texttt{C CA G}}} = \Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{CA}}} -adjacent-to-GC\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar771}% \begin{multline*} \Delta h {(\mbox{tandem-mismatch})} = ( \delta{}h_\mathrm{symmetric-duplex-1} + \frac{\delta{}h_\mathrm{symmetric-duplex-2} )}{2} \\+ \delta{}h_\mathrm{GG} + \delta{}h_\mathrm{p}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5173}% $ \delta{}h_\mathrm{symmetric-duplex-1}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5175}% $ \delta{}h_\mathrm{symmetric-duplex-2}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5179}% $ \delta{}h_\mathrm{p}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar792}% \begin{multline*} \Delta H {\mbox{\texttt{A GC C}} \choose \mbox{\texttt{U AU G}}} = ( \Delta H {\mbox{\texttt{A GA U}} \choose \mbox{\texttt{U AG A}}} + \Delta H {\mbox{\texttt{G UC C}} \choose \mbox{\texttt{C CU G}}} + \Delta H {\mbox{\texttt{GA}} -adjacent-to- \mbox{\texttt{CU}} } \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar821}% \begin{multline*} \Delta h {(\mbox{internal-loop(n)})} = \delta{}h_\mathrm{asymmetry} + \delta{}h_\mathrm{left-terminal-mismatch} \\+ \delta{}h_\mathrm{right-terminal-mismatch}\\ \Delta s {(\mbox{internal-loop(n)})} = \delta{}s_\mathrm{loop(n)} + \delta{}s_\mathrm{asymmetry} + \delta{}s_\mathrm{left-terminal-mismatch} \\+ \delta{}s_\mathrm{right-terminal-mismatch}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5247}% $ \delta{}h_\mathrm{internal-loop(n)}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5249}% $ \delta{}h_\mathrm{asymmetry}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5251}% $ \delta{}h_\mathrm{left-terminal-mismatch}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5253}% $ \delta{}h_\mathrm{right-terminal-mismatch}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar848}% \begin{multline*} \Delta H {\mbox{\texttt{G ACCG C}} \choose \mbox{\texttt{C CATA G}}} = \Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CC}}} + \Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}}}\\ \Delta S {\mbox{\texttt{G ACCG C}} \choose \mbox{\texttt{C CATA G}}} = \Delta S {\mbox{loop of 8}} + \Delta S {\mbox{\texttt{GA}} \choose \mbox{\texttt{CC}}} + \Delta S {\mbox{\texttt{GC}} \choose \mbox{\texttt{AG}}}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar864}% \begin{multline*} \Delta h {(\mbox{internal-loop(n)})} = \delta{}h_\mathrm{initiation-loop(n)} + \delta{}h_\mathrm{per-AU/GU} + (n1 - n2) \delta{}h_\mathrm{asymmetry} \\+ \delta{}h_\mathrm{first-non-canonical-pairs}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5258}% $ \delta{}h_\mathrm{initiation-loop(n)}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5262}% $ \delta{}h_\mathrm{per_AU/GU}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5264}% $ \delta{}h_\mathrm{first-non-canonical-pairs}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar884}% \begin{multline*} \Delta H {\mbox{\texttt{A ACCG C}} \choose \mbox{\texttt{U C-UA G}}} = \Delta H {\mbox{loop initiation(7)}} + 1 \times \Delta H {\mbox{\texttt{per-AU}}} + (4 - 3)\Delta H {\mbox{asymmetry}}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay5318}% $\displaystyle \begin{array}[t]{ccc} \Delta{}h_\mathrm{pattern-composed-of-GU-base-pairs}&=&\sum \delta{}h_\mathrm{Crick's pair-containing-GU-base-pairs}\\ \end{array} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar919}% \begin{multline*} \Delta H {\mbox{\texttt{GUC}} \choose \mbox{\texttt{CGG}}} = \Delta H {\mbox{\texttt{GU}} \choose \mbox{\texttt{CG}}} + \Delta H {\mbox{\texttt{UC}} \choose \mbox{\texttt{GG}}}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar928}% \begin{multline*} \Delta H {\mbox{\texttt{GUGC}} \choose \mbox{\texttt{CGUG}}} = \Delta H {\mbox{\texttt{GU}} \choose \mbox{\texttt{CG}}} + \Delta H {\mbox{\texttt{UG}} \choose \mbox{\texttt{GU}}} + \Delta H {\mbox{\texttt{UC}} \choose \mbox{\texttt{GG}}}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay5358}% $\displaystyle \begin{array}[t]{ccc} \Delta{}h_\mathrm{single-dangling-end}&=&\delta{}h_\mathrm{Crick's-pair-containing-the-dangling-end}\\ \end{array} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar973}% \begin{multline*} \Delta H {\mbox{\texttt{GCTAG-}} \choose \mbox{\texttt{CGATCCA}}} = \Delta H {\mbox{perfectly-matching-sequence}} + \Delta H {\mbox{single-dangling-end}} \\ \Delta H {\mbox{\texttt{GCTAG-}} \choose \mbox{\texttt{CGATCCA}}} = \Delta H {\mbox{\texttt{GCTAG}} \choose \mbox{\texttt{CGATCC}}} + \Delta H {\mbox{\texttt{G-}} \choose \mbox{\texttt{CA}}} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmldisplayA{multlinestar1010}% \begin{multline*} \Delta{}h_\mathrm{double-dangling-end} = \delta{}h_\mathrm{single-dangling-end} \\+ \delta{}h_\mathrm{bonus-second-dangling-end}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1019}% \begin{multline*} \Delta H {\mbox{\texttt{UAC}} \choose \mbox{\texttt{A--}}} = \Delta H {\mbox{UA}} + \Delta H {\mbox{bonus-pyrimidine-purine-pyrimidine}} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmldisplayA{multlinestar1042}% \begin{multline*} \Delta{}h_\mathrm{long-dangling-end} = \delta{}h_\mathrm{adjacent-terminal-base-pair+polyA} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1053}% \begin{multline*} \Delta H {\mbox{\texttt{GCTAG---}} \choose \mbox{\texttt{CGATCCAAA}}} = \Delta H {\mbox{perfectly-matching-sequence}} + \Delta H {\mbox{long-dangling-end}} \\ \Delta H {\mbox{\texttt{GCTAG---}} \choose \mbox{\texttt{CGATCCAAA}}} = \Delta H {\mbox{\texttt{GCTAG}} \choose \mbox{\texttt{CGATCC}}} + \Delta H {\mbox{\texttt{G---}} \choose \mbox{\texttt{CAAA}}} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar1091}% \begin{multline*} \Delta h {(\mbox{single-bulge-loop})} = \delta{}h_\mathrm{unpaired-nucleotid+adjacent-base-pairs} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1101}% \begin{multline*} \Delta H {\mbox{\texttt{GCTTAGGC}} \choose \mbox{\texttt{CGA-TCCG}}} = \Delta H {\mbox{perfectly-matching-sequence-1}} + \Delta H {\mbox{single-bulge-loop}} \\+ \Delta H {\mbox{perfectly-matching-sequence-2}}\\ \Delta H {\mbox{\texttt{GCTTAGGC}} \choose \mbox{\texttt{CGA-TCCG}}} = \Delta H {\mbox{\texttt{GCT}} \choose \mbox{\texttt{CGA}}} + \Delta H {\mbox{\texttt{TTA}} \choose \mbox{\texttt{A-T}}} + \Delta H {\mbox{\texttt{AGGC}} \choose \mbox{\texttt{TCCG}}}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar1117}% \begin{multline*} \Delta h {(\mbox{single-bulge-loop})} = \delta{}h_\mathrm{intervening-NN} + \delta{}h_\mathrm{closing-AT-penalty}\\ \Delta s {(\mbox{single-bulge-loop})} = \delta{}s_\mathrm{bulge-loop-of-1} + \delta{}s_\mathrm{intervening-NN} + \delta{}s_\mathrm{closing-AT-penalty}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5609}% $ \delta{}h_\mathrm{bulge-loop-of-1}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5611}% $ \delta{}h_\mathrm{intervening-NN}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5613}% $ \delta{}h_\mathrm{closing-AT-penalty}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1138}% \begin{multline*} \Delta H {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} = \Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\ \Delta S {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} = \Delta S {\mbox{bulge-loop-of-1}} + \Delta S {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar1150}% \begin{multline*} \Delta h {(\mbox{single-bulge-loop})} = \delta{}h_\mathrm{initiation-bulge-loop-of-1} + \delta{}h_\mathrm{intervening-NN} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5620}% $ \delta{}h_\mathrm{initiation-bulge-loop-of-1}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1162}% \begin{multline*} \Delta H {\mbox{\texttt{GAC}} \choose \mbox{\texttt{C-G}}} = \Delta H {\mbox{initiation-bulge-loop-of-1}} + \Delta H {\mbox{\texttt{GC}} \choose \mbox{\texttt{CG}}} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar1195}% \begin{multline*} \Delta h {(\mbox{long-bulge-loop})} = \delta{}h_\mathrm{closing-AT-penalty}\\ \Delta s {(\mbox{single-bulge-loop})} = \delta{}s_\mathrm{bulge-loop-of-n} + \delta{}s_\mathrm{closing-AT-penalty}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5702}% $ \delta{}h_\mathrm{bulge-loop-of-n}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1210}% \begin{multline*} \Delta H {\mbox{\texttt{GACGC}} \choose \mbox{\texttt{C---G}}} = 0 \Delta S {\mbox{\texttt{GACGC}} \choose \mbox{\texttt{C---G}}} = \Delta S {\mbox{bulge-loop-of-3}} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar1218}% \begin{multline*} \Delta h {(\mbox{long-bulge-loop})} = \delta{}h_\mathrm{initiation-bulge-loop-of-n} \\+ \delta{}h_\mathrm{per-AU/GU-penalty}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5709}% $ \delta{}h_\mathrm{initiation-bulge-loop-of-n}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5711}% $ \delta{}h_\mathrm{per-AU/GU-penalty}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1230}% \begin{multline*} \Delta H {\mbox{\texttt{AACGC}} \choose \mbox{\texttt{U---G}}} = \Delta H {\mbox{initiation-bulge-loop-of-3}} + 1 \times \Delta H {\mbox{per-AU-penalty}} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay5750}% $\displaystyle \begin{array}[t]{ccc} \Delta{}h_\mathrm{pattern-containing-inosine-bases}&=&\sum \delta{}h_\mathrm{Crick's pair-containing-inosine-bases}\\ \end{array} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1257}% \begin{multline*} \Delta H {\mbox{\texttt{AIC}} \choose \mbox{\texttt{TAG}}} = \Delta H {\mbox{\texttt{AI}} \choose \mbox{\texttt{TA}}} + \Delta H {\mbox{\texttt{IC}} \choose \mbox{\texttt{AG}}}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1266}% \begin{multline*} \Delta H {\mbox{\texttt{GIAC}} \choose \mbox{\texttt{CAIG}}} = \Delta H {\mbox{\texttt{GI}} \choose \mbox{\texttt{CA}}} + \Delta H {\mbox{\texttt{IA}} \choose \mbox{\texttt{AI}}} + \Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{IG}}}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmldisplayA{multlinestar1301}% \begin{multline*} \Delta{}h_\mathrm{pattern-containing-azobenzene} = \delta{}h_\mathrm{Crick's pair-containing-azobenzene+adjacent-base-pairs}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1311}% \begin{multline*} \Delta H {\mbox{\texttt{GCTX\_CAGGC}} \choose \mbox{\texttt{CGATCCG}}} = \Delta H {\mbox{perfectly-matching-sequence-1}} + \Delta H {\mbox{azobenzene}} \\+ \Delta H {\mbox{perfectly-matching-sequence-2}}\\ \Delta H {\mbox{\texttt{GCTX\_CAGGC}} \choose \mbox{\texttt{CGATCCG}}} = \Delta H {\mbox{\texttt{GCT}} \choose \mbox{\texttt{CGA}}} + \Delta H {\mbox{\texttt{TX\_CA}} \choose \mbox{\texttt{AT}}} + \Delta H {\mbox{\texttt{AGGC}} \choose \mbox{\texttt{TCCG}}}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5850}% $ ] = 2\cdot{}10^{-6}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmldisplayA{multlinestar1343}% \begin{multline*} \Delta{}h_\mathrm{pattern-containing-hydroxyadenine} = \sum \delta{}h_\mathrm{Crick's pair-with-AT-base-pair} \\+ \delta{}h_\mathrm{hydroxyadenine-increment} \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1352}% \begin{multline*} \Delta H {\mbox{\texttt{GA*C}} \choose \mbox{\texttt{CCG}}} = \Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CT}}} + \Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{CG}}} \\+ \Delta H {\mbox{increment-for-GA*C/CCG}}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar1379}% \begin{multline*} \Delta{}h_\mathrm{pattern-containing-Locked-Nucleic-Acid} = \sum \delta{}h_\mathrm{Crick's pair-without-Locked-Nucleic-Acid} \\+ \sum \delta{}h_\mathrm{increment-Crick's pair-with-Locked-Nucleic-Acid} \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1388}% \begin{multline*} \Delta H {\mbox{\texttt{GALC}} \choose \mbox{\texttt{CTG}}} = \Delta H {\mbox{\texttt{GA}} \choose \mbox{\texttt{CT}}} + \Delta H {\mbox{\texttt{AC}} \choose \mbox{\texttt{CG}}} \\+ \Delta H {\mbox{increment-for-GAL/CT}} + \Delta H {\mbox{increment-for-ALC/TG}}\\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{paragraph} {\newpage\clearpage \lthtmldisplayA{multlinestar1400}% \begin{multline*} \Delta H {\mbox{\texttt{GALC}} \choose \mbox{\texttt{CTG}}} = \Delta H {\mbox{\texttt{GAL}} \choose \mbox{\texttt{CT}}} + \Delta H {\mbox{\texttt{ALC}} \choose \mbox{\texttt{CG}}} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5926}% $ ] = 5\cdot{}10^{-6}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmldisplayA{multlinestar1427}% \begin{multline*} \Delta H {\mbox{\texttt{GALCLC}} \choose \mbox{\texttt{CTGG}}} = \Delta H {\mbox{\texttt{GAL}} \choose \mbox{\texttt{CT}}} + \Delta H {\mbox{\texttt{ALCL}} \choose \mbox{\texttt{TG}}} + \Delta H {\mbox{\texttt{CLC}} \choose \mbox{\texttt{GG}}} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmldisplayA{multlinestar1455}% \begin{multline*} \Delta H {\mbox{\texttt{GALCLGLC}} \choose \mbox{\texttt{CTTCG}}} = \Delta H {\mbox{\texttt{GAL}} \choose \mbox{\texttt{CT}}} + \Delta H {\mbox{\texttt{ALCL}} \choose \mbox{\texttt{TT}}} + \Delta H {\mbox{\texttt{CLGL}} \choose \mbox{\texttt{TC}}} \Delta H {\mbox{\texttt{GLC}} \choose \mbox{\texttt{CG}}} \\ \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5988}% $ \frac{\Delta{}H}{\Delta{}S + R \ln (C_T/F)} - 273.15 $% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline5990}% $ ^+$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6004}% $ \frac{\Delta{}H}{\Delta{}S} - 273.15 $% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6019}% $ C_{\mbox{max}} - C_{\mbox{min}}/2$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6021}% $ C_{\mbox{max}}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6023}% $ C_{\mbox{min}}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6027}% $ C_{\mbox{max}} \gg C_{\mbox{min}}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6031}% $ C_T$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6039}% $ C_T/4$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6085}% $ ^{2+}]$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6088}% $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}+0.847 \times (N - 1) \times \log [\mbox{Na}^+] $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6090}% $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+(7.95 - 3.06 \times \chi_{GC}) \times \ln [\mbox{Na}^+] $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6092}% $ \chi_{GC}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6094}% $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (8.75 - 2.83 \times \chi_{GC}) \times \ln [\mbox{Na}^+] $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6098}% $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (-3.22 \times \chi_{GC} - 6.39) \times \ln [\mbox{Na}^+] $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6102}% $\displaystyle \frac{1}{Tm}=\frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}}+ (3.85 \times \chi_{GC} - 6.18) \times \frac{1}{100000} \times \ln [\mbox{Na}^+] $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6106}% $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ (-4.62 \times \chi_{GC} + 4.52) \times \ln [\mbox{Na}^+] $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6108}% $\displaystyle - 0.985 \times \ln [($% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6109}% $\displaystyle ^+)^2] $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1607}% \begin{multline*} \frac{1}{Tm}=\frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}}+ (4.29 \times \chi_{GC} - 3.95) \times \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmldisplayA{multlinestar1615}% \begin{multline*} \frac{1}{100000} \times \ln [\mbox{Na}^+] + 9.40 \times \frac{1}{1000000} \times \ln [\mbox{Na}^+] \end{multline*}% \lthtmldisplayZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6117}% $\displaystyle 12.5 \log [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6118}% $\displaystyle ^+] $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6120}% $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 0.368 * (N - 1) \times \ln [\mbox{Na}^+] $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6122}% $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 16.6 \times \log [\mbox{Na}^+] $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6124}% $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g1 $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6126}% $\displaystyle g1=a1 + \frac{b1}{N} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6128}% $\displaystyle a1= -0.07 \times \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6129}% $\displaystyle ^+] + 0.012 \times (\ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6130}% $\displaystyle ^{2+}])^2 $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6132}% $\displaystyle b1= 0.013 \times (\ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6139}% $\displaystyle a1= -0.075 \times \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6143}% $\displaystyle b1= 0.018 \times (\ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6146}% $\displaystyle Tm=Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}+ 16.6 \log \frac{[\mbox{Na}^+]}{1 + 0.7 [\mbox{Na}^+]} + 3.85 $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6269}% $\displaystyle \frac{1}{Tm_{[\mbox{Mg}^{2+}]}} = \frac{1}{Tm_{[\mbox{Na}^+]=1\;\mathrm{M}}} + a - b (\ln [\mbox{Mg}^{2+}]) + \chi_{GC} (c + d \ln [\mbox{Mg}^{2+}]) + \frac{1}{2 (Nbp-1)} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6271}% $\displaystyle (-e + f \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6272}% $\displaystyle ^{2+}] + g (\ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6273}% $\displaystyle ^{2+}])^{2}]) $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6277}% $ 10^{-5}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6279}% $ 10^{-6}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6285}% $ 10^{-4}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6291}% $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times (N - 1) \times g2 $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6293}% $\displaystyle g2=a2 + \frac{b2}{(N)^2} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6295}% $\displaystyle a2= 0.02 \times \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6296}% $\displaystyle ^{2+}] + 0.0068 \times (\ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6299}% $\displaystyle b2= 1.18 \times \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6300}% $\displaystyle ^{2+}] + 0.344 \times (\ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6307}% $\displaystyle a2= \frac{-0.6}{N} + 0.025 \times \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6311}% $\displaystyle b2= \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6312}% $\displaystyle ^{2+} + 0.38 \times (\ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6366}% $\displaystyle a = 3.92\cdot{}10^{-5} (0.843 - 0.352 [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6367}% $\displaystyle ^+]^{0.5} \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6368}% $\displaystyle ^+]) $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6370}% $\displaystyle d = 1.42\cdot{}10^{-5} (1.279 - 4.03\cdot{}10^{-3} \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6371}% $\displaystyle ^+] - 8.03\cdot{}10^{-3} \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6372}% $\displaystyle ^+]^{2}) $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6374}% $\displaystyle g = 8.31\cdot{}10^{-5} (0.486 - 0.258 \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6375}% $\displaystyle ^+] + 5.25\cdot{}10^{-3} \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6376}% $\displaystyle ^+]^{3} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6378}% $\displaystyle \Delta{}S=\Delta{}S_{[\mbox{Na}^+]=1\;\mathrm{M}}- 3.22 \times ((N - 1) \times (x1 \times g1 + x2 \times g2) + g12)) $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6380}% $\displaystyle g12 = -0.6 \times x1 \times x2 \times \ln [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6381}% $\displaystyle ^+] \times \frac{\ln [(\frac{1}{x1} - 1) \times \mbox{Na}^+]}{N} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6383}% $\displaystyle x1 = \frac{[\mbox{Na}^+]}{(\mbox{Na}^+ + (\frac{8.1 - 32.4}{N}) \times (5.2 - \ln [\mbox{Na}^+]) \times \mbox{Mg}^{2+})} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6385}% $\displaystyle x2= 1-x1 $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6420}% $\displaystyle [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6421}% $\displaystyle ^+] = [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6422}% $\displaystyle ^+] + [$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6433}% $ ^{2+}]^0.5$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6459}% $\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+3.79 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6464}% $\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+4 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6469}% $\displaystyle ^+]+\frac{[\mbox{Tris}^+]}{2}+3.3 \sqrt{[\mbox{Mg}^{2+}] - [\mbox{dNTP}]} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6496}% $ 7\pm 1$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6499}% $\displaystyle Tm=Tm(DMSO=0)-0.75 \times DMSO $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6501}% $\displaystyle Tm=Tm(DMSO=0)-0.5 \times DMSO $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6503}% $\displaystyle Tm=Tm(DMSO=0)-0.675 \times DMSO $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6505}% $\displaystyle Tm=Tm(DMSO=0)-0.6 \times DMSO $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsubsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6559}% $\displaystyle Tm=Tm(formamide=0)+ (0.453 \times \chi_{GC} - 2.88) \times formamide $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6563}% $\displaystyle Tm=Tm(formamide=0)-0.65 \times formamide $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline6608}% $ <$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6610}% $\displaystyle Tm = 80.4 + 0.345 \times \%GC + \log[$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6611}% $\displaystyle ^+] \times (17.0 - 0.135 \times \%GC) - \frac{550}{size} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6613}% $\displaystyle Tm = 69.3 + 0.41 \times \%GC - \frac{650}{size} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6615}% $\displaystyle Tm = 69.3 + 0.41 \times \%GC - \frac{535}{size} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6617}% $\displaystyle Tm = 81.5 + 16.6 \times \log[$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6618}% $\displaystyle ^+] + 0.41 \times \%GC - \frac{675}{size} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6620}% $\displaystyle Tm = 87.16 + 0.345 \times \%GC + \log[$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6621}% $\displaystyle ^+] \times (20.17 - 0.066 \times \%GC) $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6623}% $\displaystyle Tm = 77.1 + 11.7 \times \log[$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6624}% $\displaystyle ^+] + 0.41 \times \%GC - \frac{528}{size} $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6626}% $\displaystyle Tm = 81.5 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.41\% GC - \frac{500}{size} - \%Mismatching $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6628}% $\displaystyle Tm = 78 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.7\% GC - \frac{500}{size} - \%Mismatching $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay6630}% $\displaystyle Tm = 67 + 16.6\log\frac{[\mbox{Na}^+]}{1+0.7[\mbox{Na}^+]} + 0.8\% GC - \frac{500}{size} - \%Mismatching $% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} \stepcounter{section} \stepcounter{section} \stepcounter{section} \stepcounter{section} \stepcounter{section} \end{document} MELTING5.2.0/doc/html/img158.png0000644000175000017500000000061012371207646015306 0ustar marinemarinePNG  IHDRO#0PLTEMJK# b``mkkXUV856C@@wuv.*+ Ė`tRNS@fIDAT8c`r 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Widgets for input normally implement the \texttt{InputWidgetInterface} interface, which provides methods for getting and setting the value, and for selecting everything. In particular: \begin{itemize} \item \texttt{MeltingTextField} is a straightforward subclass of \texttt{JTextField} that implements the \texttt{InputWidgetInterface}. \item \texttt{MeltingComboBox} is a combo box with constructors that make it very easy to make dialogs with combo boxes (see the class \texttt{meltinggui.dialogs.ComboBoxDialog} for a way to automatically make dialogs with combo boxes that return command-line options: this will be very useful for the 'more options' frame). \item \texttt{InputFieldArray} is a big array of label/input pairs. \texttt{InputField} is one label/input pair. \end{itemize} \end{itemize} \section{Workings of the program} The different parts of the program communicate using the \texttt{Observer} pattern. When the user presses the 'Get Thermodynamics' button on the main \textsc{melting} frame, the \texttt{MeltingFrame} class notifies its observer (the \texttt{MeltingGui} class) with the command-line options collected from the dialogs on the frame. These are collected together into an \texttt{ArgsMessage} class. The \texttt{MeltingGui} class receives the update, and sends the command-line options over to a new instance of the \texttt{MeltingCalculator} class, which uses them to furnish itself with the results, which the \texttt{MeltingGui} class then collects and prints on to the melting frame. If \textsc{melting} throws an error getting the results (because the user entered an illegal base, for example), this error is thrown to the \texttt{MeltingGui} class, which brings up the error frame and prints the error message to it. When the 'More Options' frame is added, it should work in the same way - passing the command-line arguments it generates over to \texttt{MeltingGui}, which will then add them to the mandatory arguments and use them to get the \textsc{melting} results. The \texttt{ArgsMessage} class is already set up to allow the class sending the options to distinguish between mandatory (\texttt{-S}, \texttt{-C}, \texttt{-H}, \texttt{-P}, \texttt{-E}) and general options. \section{The {\ttfamily MeltingLayout} layout manager} The \texttt{MeltingLayout} layout manager is quite easy to use. It thinks of a group of components as falling into one or more \emph{component lines}. A \emph{component line} is made up of a group of components acting as a label - the \emph{label group} - and a group of components that acts as a place to write input - the \emph{input group}. In practice, the label group normally contains a single \texttt{JLabel} and no other components, while the input group normally contains a text field, or another input widget, and possibly a label after it specifying the units. The way the layout manager manages layout is best seen by trying it out for yourself, but a summary is: \begin{itemize} \item The widgets in the \emph{label group} are laid out first, followed by the widgets in the \emph{input group}. \item If there is not enough space for both groups on one line, the entire imput group wraps on to the next line. \item The left-hand edges of the \emph{unwrapped} input groups are aligned. \item The first component in the input group becomes as wide as possible to use up as much horizontal space as it can, subject to the above constraints. \end{itemize} Adding components to the layout manager is simple. When adding components, specify whether they belong to the label group, or to the input group, by passing in one of the constants \texttt{MeltingLayout.LABEL\_GROUP} or \texttt{MeltingLayout.INPUT\_GROUP} to the \texttt{Component.add} method. The layout manager automatically groups together consecutive label group/input group components to make the two groups. For example: \begin{verbatim} JPanel panel = new JPanel(); // Set the layout. panel.setLayout(new MeltingLayout(panel)); // Add a label saying what kind of input we're looking for: panel.add(new JLabel("Type in the concentration of ions: "), MeltingLayout.LABEL_GROUP); // Add a text field for the user to type in the value, and a label specifying // the units. panel.add(new MeltingTextField(), MeltingLayout.INPUT_GROUP); panel.add(new JLabel("mol/L"), MeltingLayout.INPUT_GROUP); // Start a new line with a label and a little picture. panel.add(new JLabel("Do you want to use the nearest-neighbour method?"), MeltingLayout.LABEL_GROUP); panel.add(ImageIO.read(new File("~/Pictures/NN.png")), MeltingLayout.LABEL_GROUP); // Give the user a checkbox to select. panel.add(new JCheckBox(), MeltingLayout.INPUT_GROUP); \end{verbatim} \end{document} MELTING5.2.0/doc/DeveloppersGuide.pdf0000644000175000017500000034034712371207646016601 0ustar marinemarine%PDF-1.4 %쏢 5 0 obj <> stream xSMo1 ϯ19ĎuU*H!e[V]J dVB<9~ώI9@snÛ/ImONulrRV!%b5Z2*rR(PT~? /fQ$={ R?̤Ep0 )DG">މ58HHլ8}o(ӂhE9" H%,CO`$ʍ9;E>I=+9RT ${|Yij33W:阳R/㺩L1po$Lr~E̕p[|ڡ5zKkň4]픂c;|{6{Bn^;skTem<`(͹8{]KYS',pU$j9Bc9U8|/Pendstream endobj 6 0 obj 507 endobj 13 0 obj <> stream xMN0 !&vVBbeCL<:TiNIwgݍX6YCތt`[[2P˜8@}7ň )ḀـpP%r^6b*}f1khzdQʲߟKH1%c[Pp 1,M`]FU9r20endstream endobj 14 0 obj 172 endobj 19 0 obj <> stream x[Ɏ\ }SN9|nMœp.?uD.UYЄa”s|bɨ7+ĊVwg|۞9*yz94f%4S[R̯wLk1lBpLZah&v}5(Tb~ffvi.W|靂Ɩ7;~:pf]&rAGX_-%S"ó?>6ɠ_6yQ90Fa#4 V56>>yUxS^ⶃ4VFb`N{:,i`,L`aAZN>kus`kl63z;S]^/Tq*8NE|Jr f& c\ T ONi-$kjZJ#]  P~ `}k .uuS]^i~ k`ة?rpl @Qed0&z#@<io*LoBڀ,` g^s@?˿PЗtE#l Uӈs~Up(ǂ !KVE%JIH RlM)+qaw|ξn.Ȓ M|Ee2aA)7(6D|ED?ܓX>,ie؀ixҖ)LQx` y[!~DETYr]i$#Ny Qހ\^hhR@}bbU'Ȃ M4 XyT%),C˱} 0#'8 j'u Ur7;!+$ |1<싮rU1q~iZ&*ÈQ  % eNREU. 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Struct", VOLUME = "33", PAGES = "415--440" } @ARTICLE{Wetmur_26_227_1991, AUTHOR = "Wetmur, J.G.", TITLE = "{DNA} probes: applications of the principles of nucleic acid hybridization", YEAR = "1991", JOURNAL = "Crit Rev Biochem Mol Biol", VOLUME = "26", PAGES = "227--259" } @ARTICLE{Serra_51_3508_2012, AUTHOR = "Chen, Jonathan L. and Dishler, Abigael L. and Kennedy, Scott D. and Yildirim, Ilyas and Liu, Biao and Turner, Douglas H. and Serra, Martin J.", TITLE = "Testing the Nearest Neighbor Model for Canonical {RNA} Base Pairs: Revision of {GU} Parameters", YEAR = "2012", JOURNAL = "Biochemistry", VOLUME = "51", PAGES = "3508--3522" } @ARTICLE{Watkins_39_1894_2011, AUTHOR = "Watkins, Jr, Norman E. and Kennely, William J. and Tsay, Mike J. and Tuin, Astrid and Swenson, Lara and Lee, Hyung-Ran and Morosyuk, Svetlana and Hicks, Donald A. and Santalucia, Jr, John", TITLE = "Thermodynamic contributions of single internal {rA.dA}, {rC.dC}, {rG.dG} and {rU.dT} mismatches in {RNA}/{DNA} duplexes", YEAR = "2011", JOURNAL = "Nucleic Acids Research", VOLUME = "39", PAGES = "1894--1902" } @ARTICLE{Owczarzy_50_9352_9367, AUTHOR = "Owczarzy, Richard and You, Yong and Groth, Christopher L. and Tataurov, Andrey V.", TITLE = "Stability and Mismatch Discrimination of Locked Nucleic Acid {DNA} Duplexes", YEAR = "2011", JOURNAL = "Biochemistry", VOLUME = "50", PAGES = "9352--9367" }MELTING5.2.0/doc/DeveloppersGuide.html0000644000175000017500000022547612371207646017001 0ustar marinemarine MELTING - development guide

MELTING - development guide

Marine Dumousseau

Nicolas Le Novère

lenov@ebi.ac.uk

August 2009


Contents

Introduction

This document describes the general layout of the code and can help the developpers to quickly add new models, corrections into the program. The API is documented in the Javadoc.If you want to see the details about the different models and corrections and the program usages, you can read the MELTING documentation.

Package layout

  • examples
    This package contains all the main classes to test the program.
    • test
      It contains all the experimental Data and sequences to test the program.
  • melting
    This package contains the general classes used by most classes of the program. It also contains the main class which runs MELTING. This package also contains the CompatibleMain class which allow the user to use MELTING 5 with the MELTING 4 option syntax (except for the option '-q').
    • approximativeMethods
      It contains all the classes which implement an approximative formula to compute the melting temperature.
    • configuration
      It contains all the classes which register the option, models and corrections names. It contains the classes which manage the default options and which map the models and correction names with the matching classes.
    • correctionMethods
      It regroups some of the base implementations for ion or denaturing agent corrections.
    • exceptions
      It contains all the exceptions used in the program.
    • handlers
      It contains all the Handler classes necessary to parse the XML files.
    • ionCorrection
      • magnesiumCorrections
        It contains all the classes which implement a magnesium correction.
      • mixedNaMgCorrections
        It contains all the classes which implement a mixed sodium, magnesium correction.
      • sodiumCorrections
        It contains all the classes which implement a sodium correction.
      • sodiumEquivalence
        It contains all the classes which implement a formula to compute a sodium-equivalent concentration.
    • methodInterfaces
      It contains all the interfaces.
    • nearestNeighborModel
      It contains the class which uses a Nearest-Neighbor approach to compute the enthalpy, entropy and melting temperature.
    • otherCorrections
      • dmsoCorrections
        It contains all the classes which implement a DMSO correction.
      • formamideCorrections
        It contains all the classes which implement a formamide correction.
    • patternModels
      It contains the base implementation of each thermodynamic model.
      • cngPatterns
        It contains the class which implements a thermodynamic model for CNG repetitions computation.
      • cricksPair
        It contains the classes which implement a thermodynamic model for Crick's pairs computation.
      • InternalLoops
        It contains the classes which implement a thermodynamic model for internal loop computation.
      • longBulge
        It contains the classes which implement a thermodynamic model for long bulge loop computation.
      • longDanglingEnds
        It contains the classes which implement a thermodynamic model for long dangling end computation.
      • secondDanglingEnds
        It contains the classes which implement a thermodynamic model for two adjacent dangling end computation.
      • singleBulge
        It contains the classes which implement a thermodynamic model for single bulge loop computation.
      • singleDanglingEnds
        It contains the classes which implement a thermodynamic model for single dangling end computation.
      • singleMismatch
        It contains the classes which implement a thermodynamic model for single mismatch computation.
      • specificAcids
        It contains the classes which implement a thermodynamic model for specific or modified nucleic acids computation.
      • tandemMismatches
        It contains the classes which implement a thermodynamic model for tandem mismatches computation.
      • wobble
        It contains the classes which implement a thermodynamic model for inosine and GU base pair computation.
    • sequences
      It contains the classes which allow to represent nucleic acids and sequences and analyze them.

How to add new approximative formulas

1) Creates a new class which implements the MeltingComputationMethod interface or which extends the ApproximativeMode class in the melting.approximativeMethods package.

The ApproximativeMode class already implements the public functions RegisterMethods getRegister() and void setUpVariables(HashMap<String, String> options) of the MeltingComputationMethod interface. This last method is useful to compute an equivalent sodium concentration if other cations than sodium are entered by the user.

If you extend the ApproximativeMode class, you just need to implement the public functions ThermoResult computesThermodynamics() and boolean isApplicable() of the MeltingComputationMethod interface. These methods are respectively important to compute the melting temperature with the approximative formula and to define the conditions of application of this formula. (read the Javadoc for further information). You also can override the different ApproximativeMode methods.

If you don't extend the ApproximativeMode class, you have to implement all the MeltingComputationMethod methods. (RegisterMethods getRegister(), void setUpVariables(HashMap<String, String> options), ThermoResult computesThermodynamics() and boolean isApplicable()).

Don't forget to add a private static String as instance variable of the class. This String must represent the approximative formula and must be printed when the verbose mode is required by the user (see the following example).

// Create a private static String which represents the 
// approximative formula
private static String temperatureFormula = "formula";

[...]

public ThermoResult computesThermodynamics(){

// To print the article reference of the approximative 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "from 
                                Ahsen et al. (2001)");

// To print the approximative formula (the private 
 // static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                  temperatureFormula);

[...]
}

2) Register the approximative formula name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add in the function private void initialiseApproximativeMethods() of RegisterMethods this following line :

private void initialiseApproximativeMethods(){
		[...]
		
		// To map the formula name to the class which 
		// implements it.
        approximativeMethod.put("formula-Name", 
                                  ClassName.class);
	}

How to add new thermodynamic model

1) Creates a new class which implements the PatternComputationMethod interface or which extends the PatternComputation class in the melting.patternModels package.

If the structure computed by the new class is already registered by the program, you can create your class in the appropriate package (cngPatterns, cricksPair, InternalLoops, longBulge, longDanglingEnds, secondDanglingEnds, singleBulge, singleDanglingEnds, singleMismatch, specificAcids, tandemMismatches or wobble).

The PatternComputation class contains all the base implementations of each PatternComputationMethod method except for this function : boolean isApplicable(Environment environment, int pos1, int pos2).

You have to implement this method to compute the enthalpy and entropy of a motif in the duplex. You also have to override the function boolean isApplicable(Environment environment, int pos1,int pos2) to define the conditions of application of the new thermodynamic model.

2) Always register the new model in the RegisterMethod class in the melting.configuration package. Depending on which structure in the duplex your new model computes, you will have to add one of these following lines :

  • New model for Crick's pairs computation

    private void initialiseCricksMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            cricksMethod.put("model-Name", 
                             ClassName.class);
    	}
    

  • New model for single mismatch computation

    private void initialiseSingleMismatchMethods(){
    		[...]
    		
    		// To map the model name to the class which implements it.
            singleMismatchMethod.put("model-Name", ClassName.class);
    	}
    

  • New model for tandem mismatches computation

    private void initialiseTandemMismatchMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            tandemMismatchMethod.put("model-Name", 
                                   ClassName.class);
    	}
    

  • New model for GU base pairs computation

    private void initialiseWobbleMismatchMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            wobbleMethod.put("model-Name", 
                            ClassName.class);
    	}
    

  • New model for internal loop computation

    private void initialiseInternalLoopMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            internalLoopMethod.put("model-Name", 
                                   ClassName.class);
    	}
    

  • New model for single bulge loop computation

    private void initialiseSingleBulgeLoopMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            singleBulgeLoopMethod.put("model-Name", 
                                      ClassName.class);
    	}
    

  • New model for long bulge loop computation

    private void initialiseLongBulgeLoopMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            longBulgeLoopMethod.put("model-Name", 
                                    ClassName.class);
    	}
    

  • New model for single dangling end computation

    private void initialiseSingleDanglingEndMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            singleDanglingEndMethod.put("model-Name", 
                                        ClassName.class);
    	}
    

  • New model for double dangling end computation

    private void initialiseDoubleDanglingEndMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            doubleDanglingEndMethod.put("model-Name", 
                                        ClassName.class);
    	}
    

  • New model for long dangling end computation

    private void initialiseLongDanglingEndMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            longDanglingEndMethod.put("model-Name", 
                                      ClassName.class);
    	}
    

  • New model for CNG repeats computation

    private void initialiseCNGRepeatsMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            CNGRepeatsMethod.put("model-Name", 
                                ClassName.class);
    	}
    

  • New model for inosine computation

    private void initialiseInosineMethods(){
    		[...]
    		
    		// To map the model name to the class 
    		// which implements it.
            inosineMethod.put("model-Name", 
                              ClassName.class);
    	}
    

  • New model for azobenzene computation

    private void initialiseAzobenzeneMethods(){
    		[...]
    		
    		// To map the model name to the class 
    		// which implements it.
            azobenzeneMethod.put("model-Name", 
                                ClassName.class);
    	}
    

  • New model for locked nucleic acid computation

    private void initialiseLockedAcidMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            lockedAcidMethod.put("model-Name", 
                                ClassName.class);
    	}
    

  • New model for hydroxyadenosine computation

    private void initialiseHydroxyadenosineMethods(){
    		[...]
    		
    		// To map the model name to the class which 
    		// implements it.
            hydroxyadenosineMethod.put("model-Name", 
                                      ClassName.class);
    	}
    

3) Create a public static String defaultFileName as instance variable of the class. It represents the name of the XML file containing the thermodynamic parameters for this model. You must print it if the user requires the verbose mode. You can create another public static String which contains the thermodynamic formula of the model and print it during the verbose mode.

For each message you want to print during the verbose mode, you must write this line : OptionManagement.meltingLogger.log(Level.FINE, "message to print");

4) You always must override or implement this function : void initialiseFileName(String methodName). It is necessary to write that the new class can use the thermodynamic parameters of its default File or use the thermodynamic parameters of another file required by the user.

@Override
	public void initialiseFileName(String methodName){
		super.initialiseFileName(methodName);
		
		if (this.fileName == null){
			this.fileName = defaultFileName; // The public static String
			                                 // of this class.
		}
	}

Some base implementations have been written for some non specific thermodynamic models, maybe your new class can extend one of the following base implementations. (but you always have to do the steps 1 to 4)

Thermodynamic model for Crick's pairs computation

If it is possible, you directly can create a new class which extends the CricksNNMethod class. (melting.patternModels.cricksPair)

The CrickNNMethod class already implements the following public functions of the PatternComputationMethod interface.: ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result), isMissingParameters(NucleotidSequences sequences, int pos1, int pos2), and ThermoResult computesHybridizationInitiation(Environment environment).

A CricksNNMethod can compute the enthalpy and entropy of a perfectly matching structure by adding the thermodynamic parameters of each Crick's base pair. The implemented function isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) can determine if a thermodynamic parameter for one of the Crick's pair is missing. Finally, the implemented function ThermoResult computesHybridizationInitiation(Environment environment) is the base implementation of the hybridization initiation computation and the symetry correction for self complementary sequences.

If the hybridization initiation can be computed with the function public ThermoResult computesHybridizationInitiation(Environment environment) of one of the following classes : DecomposedInitiation or GlobalInitiation, you directly can create a new class which extends DecomposedInitiation or GlobalInitiation.

Thermodynamic model for single bulge loop computation

If it is possible, you directly can create a new class which extends the GlobalSingleBuleLoop class (melting.patternModels.singleBulge).

The GlobalSingleBuleLoop class already implements the following public functions of the PatternComputationMethod interface.: ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result), and isMissingParameters(NucleotidSequences sequences, int pos1, int pos2).

A GlobalSingleBuleLoop can compute the enthalpy and entropy of a single bulge loop by adding the thermodynamic parameters for the trinucleotide containing the single bulge loop. The implemented function isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) can determine if a thermodynamic parameter for the trinucleotide containing the single bulge loop is missing.

Finally, the implemented function int[] correctPositions(int pos1, int pos2, int duplexLength) is necessary to take into account the adjacent base pairs of the single bulge loop.

Thermodynamic model for inosine computation

If it is possible, you directly can create a new class which extends the InosineNNMethod class (melting.patternModels.wobble).

The InosineNNMethod class already implements the following public functions of the PatternComputationMethod interface.: ThermoResult computeThermodynamics(NucleotidSequences sequences,int pos1, int pos2, ThermoResult result), and isMissingParameters(NucleotidSequences sequences, int pos1, int pos2).

An InosineNNMethod can compute the enthalpy and entropy of a Crick's pair containing an inosine base by adding the thermodynamic parameters for each Crick's pair containing an inosine base. The implemented function isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) can determine if a thermodynamic parameter for one of the Crick's pair containing an inosine base is missing.

Finally, the implemented function int[] correctPositions(int pos1, int pos2, int duplexLength) is necessary to take into account the adjacent base pairs of the base pair containing the inosine.

How to create a new duplex structure

1) Create a new package with the name of the structure.

2) Create a new instance variable private static HashMap<String, Class<? extends PatternComputationMethod» newStructureMethod of the class RegisterMethods in the melting.configuration package.

/**
* HasMap newStructureMethod : contains all the methods 
* for the new structure computation.
*/
	private static HashMap<String, Class<? extends 
	        PatternComputationMethod>> newStructureMethod = 
	new HashMap<String, Class<? extends PatternComputationMethod>>();

3) Create a new method in the RegisterMethod class to initialise the <String, Class<? extends PatternComputationMethod» newStructureMethod you created. It must contains all the relationships between the new model names and the matching implemented class:

private void initialisenewStructureMethods(){
		newStructureMethod.put("model1-Name", classModel1-Name.class);
		newStructureMethod.put("model2-Name", classModel2-Name.class);
		newStructureMethod.put("model3-Name", classModel3-Name.class);
		[...]
	}

4) Call this method in the constructor of RegisterMethod :

public RegisterMethods(){
		[...]
		
		initialisenewStructureMethods();
	}

5) Create a new public static final String as instance variable of the OptionManagement class in the melting.configuration package. This String represents the new option name you choose to change the default model used to compute the new structure.

/**
* Option name to choose another method to compute the 
* new structure.
*/
	public static final String newStructureOption-Name = 
	                                       "option-name";

6) Fix the default model name to use for each type of hybridization. You have to add the following lines into the following methods of OptionManagement :

/**
* initialises the DNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialisesDNADefaultOptions() {
		[...]
		this.DNADefaultOptions.put(newStructureOption-Name, 
		                          "DNA-defaultModel-Name");

	}
	
/**
* initialises the RNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseRNADefaultOptions() {
		[...]
		this.RNADefaultOptions.put(newStructureOption-Name, 
		                          "RNA-defaultModel-Name");

	}
	
/**
* initialises the hybridDefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseHybridDefaultOptions() {
		[...]
		this.hybridDefaultOptions.put(newStructureOption-Name, 
		                         "DNA/RNA-defaultModel-Name");
		
	}
	
/**
* initialises the mRNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseMRNADefaultOptions() {
		[...]
		this.mRNADefaultOptions.put(newStructureOption-Name, 
		                          "mRNA-defaultModel-Name");

	}

7) Register the new option in the HashMap registerPatternModels of OptionManagement. You just have to add this following line into the method private void initialiseRegisterPatternModels() of OptionManagement :

/**
* Initialises the registerPatternModels HashMap of the OptionManagement object.
*/
private void initialiseRegisterPatternModels(){
	[...]
		
registerPatternModels.add(newStructureOption-Name);
}

8) Add in the method private void initialisePatternModels() of RegsiterMethods the following line to register the new structure.

	private void initialisePatternModels(){
		[...]
		
		// It creates a relationship between the option name 
		// for the new structure and the HashMap containing 
		// the models and the class which can compute the new 
		// structure.
		PatternModel.put(OptionManagement.newStructureMethod, 
		                                 newStructureMethod);

9) Add a new method in the NucleotiSequences class in the melting.sequences package to be abble to recognize if a structure between two positions in the duplex matches the new structure you created.

// new method to recognize the new structure in the duplex
public boolean isNewStructure(int pos1, int pos2){

[if the subsequences between the positions pos1 and pos2
in the duplex match the new structure, you must return true.]

}

10) Create a new private PatternComputationMethod instance variable in the NearestNeighborMode class in the melting.nearestNeighborMode package. This new instance represents an object PatternComputationMethod which is a new instance of one of your implemented class which can compute the new structure.

/**
* PatternComputationMethod newStructureMethod : represents 
* the model for new structure computation.
*/
	private PatternComputationMethod newStructureMethod;

11) Create a new method in the NearestNeighborMode class to initialise the PatternComputationMethod newStructureMethod :

private void initialiseNewStructureMethod(){
		// Get the option name (public static final instance 
		// variable of OptionManagement) which allows to change 
		// the model to compute the new structure.
		String optionName = OptionManagement.newStructureOption-Name;
		
		// Get the model name (model name) which allows to change 
		// the model to compute the new structure and initialise the 
		// PatternComputationMethod newStructureMethod.
		String methodName = this.environment.getOptions().get(optionName);
		this.newStructureMethod = initialiseMethod(optionName, methodName);
	}

12) If the new structure you added contains perfectly matching base pairs, maybe you have to change the method private int [] getPositionsPattern(int pos1) of the NearestNeighborMode class.

This method defines the positions of a structure in the duplex (a perfectly matching structure or a structure composed of non perfectly matching base pairs or composed of modified nucleic acid(s)).

If you need the adjacent base pairs to the non perfectly matching base pair or the modified nucleic acid, you can add a method which corrects the positions of the structure in the duplex, in the class computing the new structure. (see the following example and the Javadoc)

private int[] correctPositions(int pos1, int pos2, 
                                int duplexLength){
		if (pos1 > 0){
			pos1 --;
		}
		if (pos2 < duplexLength - 1){
			pos2 ++;
		}
		int [] positions = {pos1, pos2};
		return positions;
	}

13) Change the method private PatternComputationMethod getAppropriatePatternModel(int [] positions) of NearestNeighborMode to add your new structure initialisation.

// Method to get the adapted PatternComputationMethod to 
// compute the structure defined at the positions int [] 
// positions.
private PatternComputationMethod getAppropriatePatternModel
                                        (int [] positions){

// if the new structure is always a terminal structure, you 
// can change the method here.
if (positions[0] == 0 || positions[1] == 
         environment.getSequences().getDuplexLength() - 1){

[...]
  // call the NucleotidSequences method to recognize the identity 
  // of the new structure
  else if (environment.getSequences().isNewStructure(positions[0], 
                                                   positions[1])){
  
    if (this.newStructureMethod == null){
		initialiseNewStructureMethod(); // initialise the 
		                                //PatternComputationMethod
		                                // newStructureMethod
	}
	return this.newStructureMethod;
  }
}

// if the structure is not always a terminal structure, you can 
// change the method here.
[...]

  // call the NucleotidSequences method to recognize the identity 
  // of the new structure
  else if (environment.getSequences().isNewStructure(positions[0], 
                                                   positions[1])){
  
    if (this.newStructureMethod == null){
		initialiseNewStructureMethod(); // initialise the 
		                                //PatternComputationMethod
		                                // newStructureMethod
	}
	return this.newStructureMethod;
  }
  [...]
}

14) Create the new class(es) representing your model(s) for the new structure as it is explained in the section How to add new thermodynamic model.

How to add new nucleic acids

1) Add the name to the new nucleic acid in the SpecificAcidNames enum in the melting.sequences package :

public enum SpecificAcidNames {

	inosine, lockedNucleicAcid, hydroxyadenine, azobenzene, 
	newNucleicAcidName
}

2) Register the new nucleic acid syntax in the ArrayList existingNucleicAcids of BasePair in the melting.sequences package. You just have to add the following line into the method public static void initialiseNucleicAcidList() of BasePair :

/**
* initialises the ArrayList existingNucleicAcids of the 
* BasePair class.
*/
	public static void initialiseNucleicAcidList(){
		[...] 
		
		// You have to choose a syntax (String representation) 
		// of the new nucleic acid in the String sequence.
		// It is this syntax which will be recognized by the 
		// program when it analyzes the sequences.
		existingNucleicAcids.add("newAcid-syntax");
	}

3) Create a relationship between the nucleic acid syntax in the ArrayList existingNucleicAcids of BasePair and the nucleic acid name registered in the SpecificAcidNames enum. You have to add the following line into the method public static void initialiseModifiedAcidHashmap() of NucleotidSequences in the melting.sequences package :

/**
* initialises the HasMap modifiedAcidNames of the 
* NucleotiSequences class.
*/
	public static void initialiseModifiedAcidHashmap(){
		[...]
		
		modifiedAcidNames.put("newAcid-syntax", 
		    SpecificAcidNames.newNucleicAcidName);
	}

4) Create a new class to manage the computation of the new nucleic acid as it is explained in the section How to add new thermodynamic model. (a new nucleic acid is considered as a new structure in the computation of the enthalpy and entropy of the Crick's pair containing the new nucleic acid.)

How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide

New ion correction

1) Create a new class which implements the CorrectionMethod interface or, if it is adapted, which extends the EntropyCorrection class in the melting.correctionMethods package.

The class must be created in the adapted package : melting.ionCorrection.magnesiumCorrection if it is a new magnesium correction, melting.ionCorrection.mixedNaMgCorrection if it is a new mixed monovalent correction, magnesium correction or melting.ionCorrection.sodiumCorrection if it is a new sodium correction.

If you just implement the CorrectionMethod interface, you have to implement the public methods boolean isApplicable(Environment environment) and ThermoResult correctMeltingResults(Environment environment) The first method is important to define the conditions of application of the ion correction and the second is important to correct the computed melting temperature.

The EntropyCorrection is a base implementation for ion corrections which directly correct the computed entropy and then compute te melting temperature. If you extend EntropyCorrection, you have to override the public method boolean isApplicable(Environment environment) to define the conditions of application of the ion correction.

The public method ThermoResult correctMeltingResults(Environment environment) is already implemented by EntropyCorrection but you have to override the method protected double correctEntropy(Environment environment) to correct the computed entropy.

2) Register the ion correction name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into the function private void initialiseIonCorrectionMethod() of RegisterMethods this following line :

private void initialiseIonCorrectionMethod(){
		[...]
		
		ionCorrection.put("sodiumCorrection-Name", 
		                               Class-Name.class);
	}

3) Don't forget to add a private static String instance variable in your class. This String represents the correction formula you applied to the computed melting temperature or the computed entropy and must be printed if the verbose mode is required by the user.

// Create a private static String which represents the 
// correction formula
private static String correctionFormula = "formula";

[...]

// To print the article reference of the correction 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "article 
                           reference of the correction");

// To print the correction formula (the private static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                  correctionFormula);

[...]
}

4) In case of sodium corrections, you can use the method public static computesNaEquivalent(environment) of the Helper class in melting package to convert the sodium concentration entered by the user into a sodium equivalent concentration which takes into account the other cations entered by the user.

double NaEq = Helper.computesNaEquivalent(environment);

New sodium equivalence formula

1) Create a new class (in the melting.ionCorrection.sodiumEquivalence package) which implements the SodiumEquivalenceMethod interface or, if it is adapted, which extends the SodiumEquivalent class in the melting.ionCorrection.sodiumEquivalence package.

If you just implement the SodiumEquivalenceMethod interface, you have to implement the public methods double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP) and boolean isApplicable(HashMap<String, String> options).

The first is important to compute a sodium equivalence depending on the ions entered by the user. The second method is important to define the conditions of application of the sodium equivalent formula.

The SodiumEquivalent is a base implementation for sodium equivalence computation If you extend SodiumEquivalent, you have to override the public method boolean isApplicable(HashMap<String, String> options) to define the conditions of application of the sodium equivalence. The public method double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP) has to be implemented to compute the sodium equivalence.

2) Register the sodium equivalence name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into the function private void initialiseNaEqMethods() of RegisterMethods this following line :

private void initialiseNaEqMethods(){
		[...]
		
		NaEqMethod.put("sodiumEquivalence-Name", Class-Name.class);
	}

3) Don't forget to add a private static String instance variable in your class. This String represents the correction formula you used to compute the sodium equivalent concentration and must be printed if the verbose mode is required by the user.

// Create a private static String which represents the 
// sodium equivalence formula.
private static String equivalenceFormula = "formula";

[...]

// To print the article reference of the sodium equivalence 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "article 
                                reference of the formula");

// To print the correction formula (the private static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                      equivalenceFormula);

[...]
}

New DMSO and formamide corrections

1) Create a new class which implements the CorrectionMethod interface or, if it is adapted for a new DMSO correction, which extends the DNADMSOCorrections class in the melting.correctionMethods package. You must create your class int the adapted package : melting.otherCorrections.dmsoCorrections package if it is a DMSO correction or melting.otherCorrections.formamideCorrections package if it is a formamide correction.

If you just implement the CorrectionMethod interface, you have to implement the public methods boolean isApplicable(Environment environment) and ThermoResult correctMeltingResults(Environment environment) The first method is important to define the conditions of application of the correction and the second is important to correct the computed melting temperature.

The DNADMSOCorrections is a base implementation for DMSO corrections and is focused on DNA sequences. If you extend DNADMSOCorrections, you have to override the public method boolean isApplicable(Environment environment) to define the conditions of application of the DMSO correction. The public method ThermoResult correctMeltingResults(Environment environment) has to be implemented to compute the DMSO correction.

2) Register the correction name and the class which represents it in the RegisterMethods class (melting.configuration package). You have to add into one of these functions of RegisterMethods : private void initialiseDMSOCorrectionMethod() or private void initialiseFormamideCorrectionMethod(). this following line :

/**
* initialises the DMSOCorrectionMethod HashMap of the 
* RegisterMethods object.
*/
	private void initialiseDMSOCorrectionMethod(){
		[...]
		
		DMSOCorrection.put("DMSOCorrection-Name", 
		                           Class-Name.class);
	}
	
/**
* initialises the formamideCorrectionMethod HashMap of the 
* RegisterMethods object.
*/
	private void initialiseFormamideCorrectionMethod(){
		[...]
		formamideCorrection.put("formamideCorrection-Name", 
		                               Class-Name.class);
	}

3) Don't forget to add a private static String instance variable in your class. This String represents the correction formula must be printed if the verbose mode is required by the user.

// Create a private static String which represents the 
// correction formula.
private static String correctionFormula = "formula";

[...]

// To print the article reference of the correction 
// formula if the verbose mode is required.
OptionManagement.meltingLogger.log(Level.FINE, "article 
                              reference of the formula");

// To print the correction formula (the private static String)
OptionManagement.meltingLogger.log(Level.FINE, 
                                      correctionFormula);

[...]
}

How to add new ion and denaturing agent species

1) Create a new method in the Environment class from the melting package. This method must facilitate the usage of the new ion or denaturing agent species concentration in the program.

public double getNewSpecies() {
		if (concentrations.containsKey("newSpecies-Name")){
			return concentrations.get("newSpecies-Name");
		}
		return 0;
	}

2) If the new species concentration is a "required ion concentration", that's to say the new species can be the only one species in the solution (no other ions are necessary), you have to change the method private boolean isRequiredConcentrations() in the Environment class.

private boolean isRequiredConcentrations(){
		double Na = 0;
		double Mg = 0;
		double K = 0;
		double Tris = 0;
		
		// The new species must be initialised
		double NewSpecies = 0;
		
		if (concentrations.containsKey("Na")){
			Na = concentrations.get("Na");
		}
		if (concentrations.containsKey("Mg")){
			Mg = concentrations.get("Mg");
		}
		if (concentrations.containsKey("K")){
			K = concentrations.get("K");
		}
		if (concentrations.containsKey("Tris")){
			Tris = concentrations.get("Tris");
		}
		
		// To get the concentration of the new species
		if (concentrations.containsKey("newSpecies")){
			Tris = concentrations.get("newSpecies");
		}
		
		// the new species concentration must be strictly positive
		if (Na > 0 || K > 0 || Mg > 0 || Tris > 0 || newSpecies > 0){
			return true;
		}
		return false;
	}

Now, the future steps depend on the identity of the new species you want to add.

New ion species

MELTING is currently using the algorithm from Owczarzy et al, 2008 (see the MELTING documentation for the complete reference.)to correct the computed melting temperature depending on the ion concentrations. This algorithm can take into account the effect of monovalent cations and one divalent cation : the magnesium.

1) If the new ion species can be integrated into the algorithm of Owczarzy et al, 2008, you have to change the method public CorrectionMethod getIonCorrectionMethod (Environment environment) of the RegisterMethods class in the melting.configuration package. Otherwise, you must report to the following section for new denaturing agents even thought the new species is not a denaturing agent.

public CorrectionMethod getIonCorrectionMethod
                                  (Environment environment){
		
		// A specific ion correction is required by the user.
		if (environment.getOptions().containsKey
		                    (OptionManagement.ionCorrection)){
		[...]
		}
		
		// No specific ion correction is required, the 
		// algorithm from Owczarzy et al, 2008 will now be 
		// used. You have to include your new ion species
		// here.
		else{
		
		// If it is a new monovalent cation, you must change 
		// the monovalent concentration.
		double monovalent = environment.getNa() + environment.getK() 
		                  + environment.getTris() / 2
		                  + environment.getNewSpecies();
		
		[...]
		
		// Here are the important variable you may have to 
		// change to integrate your new ion species (if it 
		// is a divalent cation or other ion and you know a 
		// relationship between magnesium concentration and 
		// this new ion species.)
		double Mg = environment.getMg() - environment.getDNTP();
		double ratio = Math.sqrt(Mg) / monovalent;
		
		[...]
		}
}

2) If you know a relationship between your new ion species and Na, Mg, Tris or K, don't forget to add your new ion species in the different classes computing a sodium equivalence in the melting.ionCorrection.SodiumEquivalent package. You will have to change the following methods :

In the different classes from the melting.ionCorrection.SodiumEquivalent package.

public double computeSodiumEquivalent(double Na, double Mg, 
      double K,double Tris, double dNTP, double newSpecies) {
		
		// Change the base implementation in the SodiumEquivalent 
		// class too.
		double NaEq = super.getSodiumEquivalent(Na, Mg, K, Tris, 
		                     dNTP, double newSpecies, parameter);

		[...]

		return NaEq;
	}

In the SodiumEquivalentMethod interface from the melting.methodInterfaces package.

public double computeSodiumEquivalent(double Na, double Mg, 
            K, double Tris, double dNTP, double newSpecies);

In the ApproximativeMode class from the melting.approximativeMethods

public void setUpVariables(HashMap<String, String> options) {
		this.environment = new Environment(options);

		if (isNaEqPossible()){
			if (environment.getMg() > 0 || environment.getK() > 0 
			    || environment.getTris() > 0 
			    || environment.getNewSpecies() > 0){
			[...]
			}
		[...]
		}
		[...]
	}

In the Helper class from the melting package

public static double computesNaEquivalent(Environment 
                                          environment){
		double NaEq = environment.getNa() + environment.getK() 
		              + environment.getTris() / 2 
		              + environment.getNewSpecies();
		[...]
	}

New denaturing agent species or other species

1) If the new species is an ion which can't be included in the algorithm from Owczarzy et al. 2008 or if it is a new denaturing agent, you have to create a new instance variable of RegisterMethods in the melting.cinfiguration package. The new private static HashMap<String, Class<? extends CorrectionMethod» register all the corrections for the new species.

/**
* HasMap formamideCorrection : contains all the methods for 
* the new species correction.
*/
	private static HashMap<String, Class<? extends CorrectionMethod>> 
	                                   newSpeciesCorrection = 
	  new HashMap<String, Class<? extends CorrectionMethod>>();

2) You have to create a new method in RegisterMethods to initialise the new HasMap :

/**
* initialises the newSpeciesCorrectionMethod HashMap of 
* the RegisterMethods object.
*/
	private void initialiseNewSpeciesCorrectionMethod(){
		[...]
		newSpeciesCorrection.put("NewSpeciesCorrection-Name", 
		                                   ClassName.class);
	}

3) You have to create a new option to give the possibility to change the correction for the new species. You must add a new public static final String in the OptionManagement class to register the name of the new option. (melting.configuration package)

/**
* Option name for to change the default correction for the 
* new species.
*/
	public static final String newSpeciesOption = "Option-Name";

4) Choose a default new species correction for each type of hybridization in the following methods of OptionManagement :

/**
* initialises the DNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialisesDNADefaultOptions() {
		[...]
		
		this.DNADefaultOptions.put(newSpeciesOption, 
		                    "DNAdefaultCorrection-Name");
	}
	
/**
* initialises the RNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseRNADefaultOptions() {
		[...]
		
		this.RNADefaultOptions.put(newSpeciesOption, 
		                   "RNAdefaultCorrection-Name");

	}
	
/**
* initialises the hybridDefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseHybridDefaultOptions() {
		[...]
		
		this.hybridDefaultOptions.put(newSpeciesOption, 
		                  "DNARNAdefaultCorrection-Name");
		
	}
	
/**
* initialises the mRNADefaultOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseMRNADefaultOptions() {
		[...]
		
		this.mRNADefaultOptions.put(newSpeciesOption, 
		                  "mRNAdefaultCorrection-Name");

	}

5) You have to register the new option in the HashMap registerEnvironmentOptions of OptionManagement. You just have to add the following line into the method private void initialiseRegisterEnvironmentOptions() of OptionManagement :

/**
* Initialises the registerEnvironmentOptions HashMap of the 
* OptionManagement object.
*/
	private void initialiseRegisterEnvironmentOptions(){
		[...]
		
		registerEnvironmentOptions.add(newSpeciesOption);

	}

6) You have to register the new species and the new corrections for it in RegisterMethods (melting.configuration package). You must add the following line to the method private void initialiseOtherCorrectionMethod() :

/**
* initialises the otherCorrectionMethod HashMap of the 
* RegisterMethods object.
*/
	private void initialiseOtherCorrectionMethod(){
		[...]
		
		// create a relationship between the new option and 
		//the corrections registered for the new species.
		otherCorrection.put(OptionManagement.newSpeciesOption, 
		                                 newSpeciesCorrection);
	}

7) You have to complete the method public ThermoResult computeOtherMeltingCorrections(Environment environment) of RegisterMethods. This method is important to correct the melting temperature if another ion or denaturing agent species are present :

public ThermoResult computeOtherMeltingCorrections(Environment 
                                                 environment){
		[...]
		
 // Check if the new species is present in the environment
 if (environment.getNewSpecies() > 0){
 
// Get the correction associated with the option name of the 
// new species.
CorrectionMethod newSpeciesCorrection = 
getCorrectionMethod(OptionManagement.newSpeciesCorrection, 
environment.getOptions().get(OptionManagement.newSpeciesCorrection));
			
if (newSpeciesCorrection == null){
	throw new NoExistingMethodException("There is no implemented 
	                                    new species correction.");
}
else if (newSpeciesCorrection.isApplicable(environment)){
environment.setResult
    (newSpeciesCorrection.correctMeltingResults(environment));
}
else {
	throw new MethodNotApplicableException("The new species correction 
	   is not applicable with this environment 
	   (option " + OptionManagement.newSpeciesCorrection + ").");
}
}

8) Create a new class for the new species corrections as it is explained in the section How to add new corrections for Na, Mg, K, Tris, DMSO and/or formamide.

How to change the default textitMelting options

You can change the default textitMelting options in the OptionManagement class from the melting.configuration package. There are different default oprions for each type of hybridization.

	/**
	 * initialises the DNADefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialisesDNADefaultOptions() {
		this.DNADefaultOptions.put(NNMethod, "san04");
		this.DNADefaultOptions.put(singleMismatchMethod, "allsanpey");
		this.DNADefaultOptions.put(tandemMismatchMethod, "allsanpey");
		this.DNADefaultOptions.put(internalLoopMethod, "san04");
		this.DNADefaultOptions.put(singleDanglingEndMethod, "bom00");
		this.DNADefaultOptions.put(doubleDanglingEndMethod, "sugdna02");
		this.DNADefaultOptions.put(singleBulgeLoopMethod, "tan04");
		this.DNADefaultOptions.put(longDanglingEndMethod, "sugdna02");
		this.DNADefaultOptions.put(longBulgeLoopMethod, "san04");
		this.DNADefaultOptions.put(approximativeMode, "wetdna91");
		this.DNADefaultOptions.put(DMSOCorrection, "ahs01");
		this.DNADefaultOptions.put(formamideCorrection, "bla96");
		this.DNADefaultOptions.put(inosineMethod, "san05");
		this.DNADefaultOptions.put(hydroxyadenineMethod, "sug01");
		this.DNADefaultOptions.put(azobenzeneMethod, "asa05");
		this.DNADefaultOptions.put(lockedAcidMethod, "mct04");
		this.DNADefaultOptions.put(NaEquivalentMethod, "ahs01");

	}
	
	/**
	 * initialises the RNADefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialiseRNADefaultOptions() {
		this.RNADefaultOptions.put(NNMethod, "xia98");
		this.RNADefaultOptions.put(singleMismatchMethod, "zno07");
		this.RNADefaultOptions.put(wobbleBaseMethod, "tur99");
		this.RNADefaultOptions.put(tandemMismatchMethod, "tur06");
		this.RNADefaultOptions.put(internalLoopMethod, "tur06");
		this.RNADefaultOptions.put(singleBulgeLoopMethod, "tur06");
		this.RNADefaultOptions.put(longBulgeLoopMethod, "tur06");
		this.RNADefaultOptions.put(CNGMethod, "bro05");
		this.RNADefaultOptions.put(approximativeMode, "wetrna91");
		this.RNADefaultOptions.put(inosineMethod, "zno07");
		this.RNADefaultOptions.put(NaEquivalentMethod, "ahs01");
		this.RNADefaultOptions.put(DMSOCorrection, "ahs01");
		this.RNADefaultOptions.put(formamideCorrection, "bla96");
		this.RNADefaultOptions.put(singleDanglingEndMethod, "ser08");
		this.RNADefaultOptions.put(doubleDanglingEndMethod, "ser06");
		this.RNADefaultOptions.put(longDanglingEndMethod, "sugrna02");

	}
	
	/**
	 * initialises the hybridDefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialiseHybridDefaultOptions() {
		this.hybridDefaultOptions.put(NNMethod, "sug95");
		this.hybridDefaultOptions.put(approximativeMode, "Wetdnarna91");
		this.hybridDefaultOptions.put(NaEquivalentMethod, "ahs01");
		this.hybridDefaultOptions.put(DMSOCorrection, "ahs01");
		this.hybridDefaultOptions.put(formamideCorrection, "bla96");
		
	}
	
	/**
	 * initialises the mRNADefaultOptions HashMap of the 
	 * OptionManagement object.
	 */
	private void initialiseMRNADefaultOptions() {
		this.mRNADefaultOptions.put(NNMethod, "tur06");
		this.mRNADefaultOptions.put(NaEquivalentMethod, "ahs01");
		this.mRNADefaultOptions.put(DMSOCorrection, "ahs01");
		this.mRNADefaultOptions.put(formamideCorrection, "bla96");

	}

XML Files

General information

All the XML files containing the thermodynamic parameters are in the Data folder. In each file, I put the data set of a scientific article or I collected the complementary data set of several articles.

I have used the name data for the main node of each XML file. The name of a data subnode is choosen depending on the structure and the model they are made for. You can see the different existing subnode and existing attributes in the following section. The enthalpy and entropy value are in cal/mol and are put as character of the subsubnodes enthalpy and entropy. (see the following example)

<data type="crick">
		<neighbor sequence="AA/TT">
	        <enthalpy>-7900.0</enthalpy>
            <entropy>-22.2</entropy>
	    </neighbor> 
	   	<neighbor sequence="AC/TG">
	        <enthalpy>-8400.0</enthalpy>
            <entropy>-22.4</entropy>
	   	</neighbor> 
	   	
	   	[...]
	   	
	   	 <initiation type="per-G/C">
            <enthalpy>100.0</enthalpy>
            <entropy>-2.8</entropy>
        </initiation>  
        
        <symmetry>
            <enthalpy>0.0</enthalpy>
            <entropy>-1.4</entropy>
        </symmetry>
</data>

Each enthalpy and entropy value are stocked into a Thermodynamics object. (see the Javadoc for the Thermodynamics class from melting package)

List of existing nodes and attributes


Node name Attributes attributes values
data type crick
    single-mismatch
    tandem-mismatch
    long-mismatch
    modified-nucleotides
    repeats
    single-bulge-loop
    long-bulge-loop
    single-dangling-end
    double-dangling-end
    long-dangling-end
    wobble

Parameters for perfectly matching structures


Subnode name Attributes attributes values
neighbor sequence crick's pair XX/XX
initiation type one-GC-Pair
    all-AT-pairs
    per-A/T
    perG/C
terminal type per-A/U
    per-A/T
    5-T/A

Parameters for structures containing wobble base pair, single mimsatch, tandem mismatches or internal loop


Subnode name Attributes attributes values
mismatch sequence crick's pair XX/XX
    YRR/RRY
    RYY/YYR
    YYR/RYY
    YRY/RYR
    RRY/YYR
  size X (number of nucleotides)
  type initiation
    first-non-canonical-pair
  loop 1x2
    1xn-n>2
    2x3
    others-non-2x2
    1x1
  closing G/C
    C/G
    U/A
    A/U
    not-G/C
closure type per-A/U
    per-G/U
asymetry    
penalty type G/G-adjacent-AA-or-nonCanonicalPyrimidine
    AG-GA-UU-adjacent-UU-CU-CC-AA
parameters sequence A/A
    G/G
    U/U

Parameters for structures containing bulge loop


Subnode name Attributes attributes values
bulge size X (number of nucleotides)
  sequence trinucleotide XXX/XXX
  type initiation
closure type per-A/U
    per-G/U

Parameters for structures containing specific nucleic acids


Subnode name Attributes attributes values
modified sequence XXX/XX or XXXX/XX
  type trans
    cys
  sens 3
    5
closure type per-A/U
    per-G/U
terminal type per-I/U

Parameters for structures containing CNG repeats


Subnode name Attributes attributes values
CNG sequence CNG pattern XXX
  repeats 2 to 7

Parameters for structures containing dangling end


Subnode name Attributes attributes values
dangling sequence dangling end XX/X, XXX/X or XXXX/X
  sens 5
    3

what to change if you add new subnodes or new attributes

The current Handler classes in the package melting.handlers can manage this type of node hierarchy :

<data type="strucure-type">
	<subnode attribute1="value1" attribute2="value2">
		<enthalpy>xx[...]xx.x</enthalpy>
		<entropy>xx[...]xx.x</entropy>
	</subnode> 
	   	
	   	[...]
	
	<subnode sequence="AA/TT">
		<enthalpy>xx[...]xx.x</enthalpy>
		<entropy>xx[...]xx.x</entropy>
	</subnode> 	   	
</data>

1) You have to register your new attribute in the DataHandler class in the melting.handlers package. You need to change the method public void endElement(String uri, String localName, String name) to build the matching key in the dictionnary which will contain the thermodynamic parameters :

	@Override
	public void endElement(String uri, String localName, String name)
			throws SAXException {
		if (subHandler != null) {
			subHandler.endElement(uri, localName, name);
			if (subHandler.hasCompletedNode()) {
				ThermoHandler handler = (ThermoHandler) subHandler;
				String key = name;
				if (handler.getAttribut().containsKey("type")) {
					key += handler.getAttribut().get("type");
				}
				[...]
				
				// Add your new attribute here
			if (handler.getAttribut().containsKey("newAttribute-Name")) {
			key += "subnode-Name" + handler.getAttribut().get("newAttribute-Name");
			}
				[...]
	}

The dictionnary key for each thermodynamic parameter mostly has the following syntax,

Subnode-nameAttribute1Value1Attribute2Value2

but it can be different for some attributes. (see the method in details)

2) You have to create (or change) a method in the DataCollect class from the melting package to more easily get the thermodynamic parameters you need. See the example below :

/**
* to get the Thermodynamics object containing the parameters 
* for the base pair (base1, base2) next to the mismatching 
* base pair.
* @param string base1 : from the sequence (5'3')
* @param string base2 : from the complementary sequence (3'5')
* @return Thermodynamics object containing the parameters for 
* the base pair (base1, base2) next to the mismatching base pair.
*/
public Thermodynamics getClosureValue(String base1, String base2){
		Thermodynamics s = data.get("closure"+"per-"+base1 + "/" 
		                            + base2);
		return s;
	}
	
// Your method can be similar to the following method
public Thermodynamics getNewThermodynamicParameter1(arg-1, ..., arg-n){
	Thermodynamics s = data.get("node-name"+"attribute-1"+value-1 
	                             +[...]+"attribute-n"+value-n);
	return s;
}

How to change the default ion corrections

You can change the default ion corrections in the method public CorrectionMethod getIonCorrectionMethod (Environment environment) of the class RegisterMethod from the melting.configuration package.

About this document ...

MELTING - development guide

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The translation was initiated by Computational Neurobiology on 2009-08-13

Computational Neurobiology 2009-08-13
MELTING5.2.0/src/0000755000175000017500000000000012371207646012647 5ustar marinemarineMELTING5.2.0/src/meltinggui/0000755000175000017500000000000012371207646015013 5ustar marinemarineMELTING5.2.0/src/meltinggui/MeltingCalculator.java0000644000175000017500000000455712371207646021302 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui; import melting.Main; import melting.ThermoResult; import melting.configuration.OptionManagement; /** * Class intended to provide an interface between the GUI and the MELTING * program itself. * @author John Gowers */ public class MeltingCalculator { /** * Command-line arguments supplied to MELTING. */ private String[] argsOption; /** * Results from running MELTING with those command-line arguments. */ private ThermoResult results = new ThermoResult(0.0, 0.0, 0.0); /** * Creates the calculator. * @param argsOption Command line options for the calculator. */ public MeltingCalculator(String[] argsOption) { setArgsOption(argsOption); } /** * Sets the command-line arguments. * @param argsOption The command-line arguments. */ public void setArgsOption(String[] argsOption) { this.argsOption = argsOption; } /** * Computes and returns the results from MELTING. * @return The results from MELTING. */ public ThermoResult fetchMeltingResults() throws RuntimeException { computeMeltingResults(); return results; } /** * Returns the results from MELTING. * @return The results from MELTING. */ public ThermoResult getResults() { return results; } /** * Computes the results from MELTING. */ private void computeMeltingResults() throws RuntimeException { OptionManagement optionManager = new OptionManagement(); results = Main.getMeltingResults(argsOption, optionManager); } } MELTING5.2.0/src/meltinggui/ArgsMessage.java0000644000175000017500000000427712371207646020071 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui; /** * A message that GUI components can send the main program, containing MELTING * arguments that it can use to get results. */ public class ArgsMessage { /** * The different possible types of arguments that can be sent. Currently, * the argument types supported are: * - MANDATORY: the mandatory arguments: -S, -C, -E, -H, -P. * - GENERAL: all other arguments. */ public enum ArgumentType { MANDATORY, GENERAL } /** * The type of arguments being sent. */ private ArgumentType argumentType; /** * The command-line arguments being sent. */ private String commandLineText; /** * Fills in the argument type and command-line arguments. * @param argumentType The type of arguments being sent. * @param commandLineText The command-line arguments being sent. */ public ArgsMessage(ArgumentType argumentType, String commandLineText) { this.argumentType = argumentType; this.commandLineText = commandLineText; } /** * Gets the type of the message. * @return The type of arguments being sent. */ public ArgumentType getArgumentType() { return argumentType; } /** * Gets the command-line arguments. * @return The command-line arguments being sent. */ public String getCommandLineText() { return commandLineText; } } MELTING5.2.0/src/meltinggui/MeltingObservable.java0000644000175000017500000000247212371207646021267 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui; import java.util.Observable; /** * Class created with the sole intention of extending the * {@link java.util.Observable Observable class and overriding * its setChanged method so it is no longer protected. */ public class MeltingObservable extends Observable { /** * Notifies the program that the observable has changed. */ @Override public void setChanged() { super.setChanged(); } } MELTING5.2.0/src/meltinggui/dialogs/0000755000175000017500000000000012371207646016435 5ustar marinemarineMELTING5.2.0/src/meltinggui/dialogs/SequenceDialog.java0000644000175000017500000000551712371207646022200 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.dialogs; import meltinggui.widgets.*; /** * Dialog for specifying the sequence and complementary sequence. * @author John Gowers */ public class SequenceDialog extends InputFieldArray implements DialogInterface { /** * Creates the dialog. */ public SequenceDialog() { super(new String[] {"Sequence (Option -S): ", "Complementary sequence (Option -C): "}, MeltingTextArea.class); } /** * Gets the sequence text. * @return The text specifying the sequence. */ public String getSequenceText() { return getValue(0); } /** * Gets the complementary sequence text. * @return The text specifying the complementary sequence. */ public String getComplementaryText() { return getValue(1); } /** * Selects all the text in the "Sequence" text box. */ public void selectAllSequence() { selectAll(0); } /** * Selects all the text in the "Complementary sequence" text box. */ public void complementarySelectAll() { selectAll(1); } /** * Gets the command-line flags corresponding to the chosen sequence and * complementary sequence. * @return The command-line flags the user would have to type in to specify * the same sequences. */ @Override public String getCommandLineFlags() { String commandLineFlags = " -S "; // Remove all white space from the sequences. String sequenceText = getSequenceText().replaceAll("[ \\t\\n]", ""); String complementaryText = getComplementaryText().replaceAll("[ \\t\\n]", ""); commandLineFlags = commandLineFlags.concat(sequenceText); // Only give the flag for the complementary sequence if the user has // entered a complementary sequence. if (!(getComplementaryText().equals(""))) { commandLineFlags += " -C "; commandLineFlags += complementaryText; } return commandLineFlags; } } MELTING5.2.0/src/meltinggui/dialogs/DialogInterface.java0000644000175000017500000000235412371207646022324 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.dialogs; /** * An interface that represents a dialog on the GUI. Each dialog returns one * or more command-line flags corresponding to the flags the user would type * in were they to run MELTING 5 from the command-line. */ public interface DialogInterface { /** * Gets the command-line flags from the dialog. */ String getCommandLineFlags(); } MELTING5.2.0/src/meltinggui/dialogs/HybridizationDialog.java0000644000175000017500000000275012371207646023243 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.dialogs; import meltinggui.widgets.*; public class HybridizationDialog extends InputField implements DialogInterface { /** * Set up the dialog. */ public HybridizationDialog() { super("Hybridization type (option -H): ", HybridizationWidget.class); } /** * Returns the command-line flags corresponding to the user's choice of * hybridization type. * @return The command-line flags. */ @Override public String getCommandLineFlags() { String commandLineFlags = " -H " + getValue(); return commandLineFlags; } } MELTING5.2.0/src/meltinggui/dialogs/IonConcentrationDialog.java0000644000175000017500000002501012371207646023672 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.dialogs; import javax.swing.*; import java.awt.*; import java.awt.event.*; import meltinggui.widgets.*; /** * A dialog allowing the user to specify the concentration of ions in the * solution. * @author John Gowers */ public class IonConcentrationDialog extends JComboBox implements DialogInterface { /** * The different ions available. */ private String[] ionNames = new String[] {"Na", "Mg", "K", "Tris"}; /** * The options dispayed on the combo box. */ private String[] comboBoxOptions = createComboBoxOptions(ionNames); /** * The index of the currently selected ion. */ int currentIonIndex = 0; /** * The editor used in the combo box. */ private IonDialogEditor editor; /** * Set up the dialog. */ public IonConcentrationDialog() { setEditable(true); setModel(new DefaultComboBoxModel(comboBoxOptions)); setSelectedIndex(-1); String startText = makeComboBoxOption(ionNames[currentIonIndex]); editor = new IonDialogEditor(startText); setEditor(editor); setRenderer(new IonDialogRenderer()); editor.addActionListener(new ActionListener() { @Override public void actionPerformed(ActionEvent event) { setNewComboBoxOptions(); } }); editor.addFocusListener(new FocusAdapter() { @Override public void focusGained(FocusEvent event) { setNewComboBoxOptions(); } @Override public void focusLost(FocusEvent event) { editor.commitEdit(); setNewComboBoxOptions(); } }); } /** * Adds an event to the event dispatch queue asking it to set the new combo * box options in the dialog. */ private void setNewComboBoxOptions() { SwingUtilities.invokeLater(new Runnable() { /** * Sets the new combo box options. */ @Override public void run() { ComboBoxModel newModel = new DefaultComboBoxModel(comboBoxOptions); newModel.setSelectedItem(comboBoxOptions[currentIonIndex]); setModel(newModel); } }); } /** * Adds an ':' sign to the end of the ion names to make the combo box * options. * @param ionNames The names of the ions. * @return The new combo box options. */ private String[] createComboBoxOptions(String[] ionNames) { int numberOfIons = ionNames.length; String[] comboBoxOptions = new String[numberOfIons]; for (int i = 0 ; i < numberOfIons ; i++) { comboBoxOptions[i] = makeComboBoxOption(ionNames[i]); } return comboBoxOptions; } /** * Makes an ion name into a combo box option by adding a ':' to the end. * @param ionName The name of the ion. * @return The new combo box option. */ private String makeComboBoxOption(String ionName) { return ionName + ": "; } /** * Removes all the non-digit characters from a string. * @param oldString The string with non-digit characters. * @return The string without non-digit characters. */ private String removeNonDigits(String oldString) { return oldString.replaceAll("[^\\d.]", ""); } /** * Gets the command line flags the user would have typed in were they using * the command line. The concentrations are found in the combo box options. * @return The new command-line flags. */ @Override public String getCommandLineFlags() { int i; String concentration; String commandLineFlags = ""; // We loop through the options on the combo box. At each stage, check // whether a concentration has been entered; if it has, then add the // correct piece of command-line syntax to the string. for (i = 0 ; i < comboBoxOptions.length ; i++) { concentration = removeNonDigits(comboBoxOptions[i]); if (!concentration.equals("")) { commandLineFlags = commandLineFlags.concat(ionNames[i]+"="+concentration+":"); } } // Remove the dangling colon, if there is one. if (commandLineFlags.endsWith(":")) { commandLineFlags = commandLineFlags.substring(0, commandLineFlags.length() - 1); } return " -E " + commandLineFlags; } /** * Inner class: the editor for the combo box. */ private class IonDialogEditor implements ComboBoxEditor { /** * The panel that makes up the editor component. */ private EditorPanel editorPanel; /** * The text box where the user enters the concentration. */ private MeltingTextField concentrationTextField; /** * A label showing the ion we are entering the concentration for. */ private JLabel ionLabel; /** * A label displaying the units. */ private JLabel unitsLabel; /** * Create the editor and set it up. * @param startText The text to display in the label. */ public IonDialogEditor(String startText) { editorPanel = new EditorPanel(); concentrationTextField = new MeltingTextField(); ionLabel = new JLabel(startText); unitsLabel = new JLabel("mol/L"); editorPanel.setLayout(new BorderLayout()); editorPanel.add(ionLabel, BorderLayout.WEST); editorPanel.add(concentrationTextField, BorderLayout.CENTER); editorPanel.add(unitsLabel, BorderLayout.EAST); } /** * Change one of the options on the combo box. */ public void setIonComboBoxOption(int comboBoxIndex, String newOption) { comboBoxOptions[comboBoxIndex] = newOption; } /** * Adds an action listener to the concentration text field. * @param listener The new listener. */ @Override public void addActionListener(ActionListener listener) { concentrationTextField.addActionListener(listener); } /** * Removes an action listener from the concentration text field. * @param listener The action listener to remove. */ @Override public void removeActionListener(ActionListener listener) { concentrationTextField.removeActionListener(listener); } /** * Gets the editor panel. * @return The editor panel. */ @Override public EditorPanel getEditorComponent() { return editorPanel; } /** * Gets the concentration/ions entered. * @return The contents of the text field. */ @Override public Object getItem() { return concentrationTextField.getText(); } /** * Sets the contents of the text field. * @param object The new text. */ @Override public void setItem(Object object) { String enteredText; if (object != null) { enteredText = object.toString(); } else { enteredText = ""; } // Set the current ion. for (int i = 0 ; i < ionNames.length ; i++) { if (enteredText.startsWith(ionNames[i])) { currentIonIndex = i; break; // We might as well. } } enteredText = removeNonDigits(enteredText); String newComboBoxOption = makeComboBoxOption(ionNames[currentIonIndex]); ionLabel.setText(newComboBoxOption); setIonComboBoxOption(currentIonIndex, newComboBoxOption + enteredText); concentrationTextField.setText(enteredText); selectAll(); } /** * Selects all the text in the concentration text box. */ @Override public void selectAll() { concentrationTextField.selectAll(); } /** * Removes a focus listener from the concentration text box. */ public void removeFocusListener(FocusListener listener) { concentrationTextField.removeFocusListener(listener); } /** * Adds a focus listener to the concentration text box. */ public void addFocusListener(FocusListener listener) { concentrationTextField.addFocusListener(listener); } /** * Commits currently entered text in the concentration text box. */ public void commitEdit() { setItem(getItem()); } } /** * Inner class - a modified JPanel used for the editor. */ private class EditorPanel extends JPanel { /** * Overrides the 'isFocusable method of the JPanel to return false always. * This means that the editor itself never receives the focus, and that the * focus is transferred to the concentration text box. The reasons for * this are complicated and to do with the way combo box editors are * implemented in Swing. */ @Override public boolean isFocusable() { return false; } } /** * Inner class - the renderer for the ion dialog. */ private class IonDialogRenderer extends JLabel implements ListCellRenderer { /** * Do nothing. * */ public IonDialogRenderer() { } /** * Gets this renderer and adds the units on to the end of the text. * @return This renderer. */ @Override public Component getListCellRendererComponent(JList list, Object value, int index, boolean isSelected, boolean cellHasFocus) { setText(value.toString() + " mol/L"); return this; } } } MELTING5.2.0/src/meltinggui/dialogs/moreoptions/0000755000175000017500000000000012371207646021013 5ustar marinemarineMELTING5.2.0/src/meltinggui/dialogs/ComboBoxDialog.java0000644000175000017500000000550512371207646022135 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.dialogs; import javax.swing.*; import meltinggui.MeltingLayout; import meltinggui.widgets.ComboBoxOption; import meltinggui.widgets.MeltingComboBox; /** * A dialog with a label and a combo box with various options on it. This * implements {@link DialogInterface DialogInterface}, so it * returns command-line parameters that the user would have entered were they * using the command line. * @author John Gowers */ public class ComboBoxDialog extends JPanel implements DialogInterface { /** * The command line tag corresponding to the dialog. */ private String commandLineTag; /** * Label telling the user what the combo box is. */ private JLabel comboBoxLabel; /** * The combo box where the user can select options. */ private MeltingComboBox comboBox; /** * Sets up the dialog. * @param comboBoxLabelText The text for the label on the dialog. * @param comboBoxOptions The combo box options to put in the combo box. * @param commandLineTag The command line tag corresponding to this combo * box. */ public ComboBoxDialog(String comboBoxLabelText, ComboBoxOption[] comboBoxOptions, String commandLineTag) { comboBoxLabel = new JLabel(comboBoxLabelText); comboBox = new MeltingComboBox(comboBoxOptions); this.commandLineTag = commandLineTag; setLayout(new MeltingLayout(this)); add(comboBoxLabel, MeltingLayout.LABEL_GROUP); add(comboBox, MeltingLayout.INPUT_GROUP); } /** * Returns the command-line flags corresponding to the user's choice on the * combo box. */ @Override public String getCommandLineFlags() { String comboBoxValue = comboBox.getValue(); String commandLineFlags; if (!(comboBoxValue.equals(""))) { commandLineFlags = " " + commandLineTag + " " + comboBoxValue; } else { commandLineFlags = ""; } return commandLineFlags; } } MELTING5.2.0/src/meltinggui/dialogs/OligomerConcentrationDialog.java0000644000175000017500000000355512371207646024734 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.dialogs; import javax.swing.*; import java.awt.Color; import meltinggui.MeltingLayout; import meltinggui.widgets.*; /** * A dialog for specifying the oligomer concentration. * @author John Gowers */ public class OligomerConcentrationDialog extends InputField implements DialogInterface { /** * A label showing the units (mol/L). */ private JLabel unitsLabel = new JLabel("mol/L"); /** * Sets up the dialog. */ public OligomerConcentrationDialog() { super("Oligomer concentration (option -P): ", MeltingTextField.class); setBackground(new Color(0, 0, 0, 0)); add(unitsLabel, MeltingLayout.INPUT_GROUP); } /** * Gets the command-line flags. * @return The command-lin flags the user would have used to specify the * given concentration if they had been using the command-line. */ @Override public String getCommandLineFlags() { String commandLineFlags = " -P " + getValue(); return commandLineFlags; } } MELTING5.2.0/src/meltinggui/dialogs/ResultsPanel.java0000644000175000017500000001031112371207646021715 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.dialogs; import javax.swing.*; import java.awt.GridBagLayout; import java.awt.GridBagConstraints; import melting.ThermoResult; import meltinggui.MeltingLayout; import meltinggui.widgets.*; /** * A panel to display the melting temperature, enthalpy and entropy results. * @author John Gowers */ public class ResultsPanel extends JPanel { private OutputField enthalpyOutputField = new OutputField("Enthalpy: "); private JLabel enthalpyUnitsLabel = new JLabel("J/mol"); private OutputField entropyOutputField = new OutputField("Entropy: "); private JLabel entropyUnitsLabel = new JLabel("J/molK"); private OutputField tmOutputField = new OutputField("Melting temperature: "); private JLabel tmUnitsLabel = new JLabel("degrees C"); /** * Create and set up the panel. */ public ResultsPanel() { disableEnthalpyEntropy(); setLayout(new GridBagLayout()); GridBagConstraints constraints; enthalpyOutputField.add(enthalpyUnitsLabel, MeltingLayout.INPUT_GROUP); entropyOutputField.add(entropyUnitsLabel, MeltingLayout.INPUT_GROUP); tmOutputField.add(tmUnitsLabel, MeltingLayout.INPUT_GROUP); constraints = getGridBagRowCol(0, 0); add(enthalpyOutputField, constraints); constraints = getGridBagRowCol(0, 1); constraints.weightx = 1.0; add(Box.createHorizontalGlue(), constraints); add(entropyOutputField, getGridBagRowCol(0, 2)); constraints = getGridBagRowCol(1, 0); constraints.gridwidth = 3; add(tmOutputField, constraints); } /** * Factory creating a standardized GridBagConstraints object for * the GridBagLayout for a given row and column number. * @param row The row to put the component in. * @param col The column to put the component in. * @return The new GridBagConstraints. */ private GridBagConstraints getGridBagRowCol(int row, int col) { GridBagConstraints constraints = new GridBagConstraints(); constraints.fill = GridBagConstraints.BOTH; constraints.weightx = 0.5; constraints.gridx = col; constraints.gridy = row; return constraints; } /** * Disables the enthalpy and entropy output fields. */ public final void disableEnthalpyEntropy() { enthalpyOutputField.setDisabled(); entropyOutputField.setDisabled(); } /** * Enables the enthalpy and entropy output fields. */ public final void enableEnthalpyEntropy() { enthalpyOutputField.setEnabled(); entropyOutputField.setEnabled(); } /** * Displays the results from the MELTING program. * @param results The {@link ThermoResult ThermoResult} * containing the results. */ public void displayMeltingResults(melting.ThermoResult results) { double tm = results.getTm(); tmOutputField.setValue(String.format("%.2f", tm)); if (results.getCalculMethod() instanceof melting.nearestNeighborModel.NearestNeighborMode) { double enthalpy = results.getEnthalpy(); double entropy = results.getEntropy(); enableEnthalpyEntropy(); enthalpyOutputField.setValue(String.format("%.0f", enthalpy)); entropyOutputField.setValue(String.format("%.2f", entropy)); } else { disableEnthalpyEntropy(); enthalpyOutputField.setValue(""); entropyOutputField.setValue(""); } } } MELTING5.2.0/src/meltinggui/frames/0000755000175000017500000000000012371207646016270 5ustar marinemarineMELTING5.2.0/src/meltinggui/frames/MeltingFrame.java0000644000175000017500000002022712371207646021510 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.frames; import melting.configuration.OptionManagement; import meltinggui.ArgsMessage; import meltinggui.MeltingLayout; import meltinggui.MeltingObservable; import meltinggui.dialogs.*; import javax.swing.*; import java.awt.*; import java.awt.event.ActionEvent; import java.awt.event.ActionListener; import java.util.Observer; /** * The frame that opens when the user runs the GUI. * @author John Gowers */ public class MeltingFrame extends JInternalFrame { /** * Creates the new frame. */ public MeltingFrame() { super("Melting v"+ OptionManagement.versionNumber, true, false, true, true); initializeWidgets(); } /** * Observable used to send messages back to all observers. */ private MeltingObservable observable = new MeltingObservable(); /** * Adds an observer to the melting frame observable. * @param observer The new observer. */ public void addObserver(Observer observer) { observable.addObserver(observer); } /** * The text that would be entered into the command line were the user using * the command line. Only mandatory options (-C -S -E -P -H) are included. */ private String commandLineText; // Widgets to put on to the frame. Declarations indented to show structure. private JPanel mainPanel = new JPanel(); private JPanel sequencesPanel = new JPanel(); private SequenceDialog sequenceDialog = new SequenceDialog(); private JPanel hybridizationPanel = new JPanel(); private HybridizationDialog hybridizationDialog = new HybridizationDialog(); private JPanel oligomerConcentrationPanel = new JPanel(); private OligomerConcentrationDialog oligomerConcentrationDialog = new OligomerConcentrationDialog(); private JPanel ionConcentrationsPanel = new JPanel(); private IonConcentrationDialog ionConcentrationDialog = new IonConcentrationDialog(); private JPanel buttonsPanel = new JPanel(); private JButton getThermodynamicsButton = new JButton("Get Thermodynamics"); private JToggleButton moreOptionsButton = new JToggleButton("More Options..."); private JPanel commandLinePanel = new JPanel(); private JTextArea commandLineTextArea = new JTextArea(" -S -H -P -E"); private JPanel resultsPanelPanel = new JPanel(); private ResultsPanel resultsPanel = new ResultsPanel(); /** * Sets up the widgets and puts them on the frame. */ private void initializeWidgets() { setDefaultCloseOperation(WindowConstants.EXIT_ON_CLOSE); GridBagConstraints constraints = new GridBagConstraints(); getRootPane().setDefaultButton(getThermodynamicsButton); getThermodynamicsButton.addActionListener(new ActionListener() { public void actionPerformed(ActionEvent event) { sendMeltingArgs(); } }); commandLineTextArea.setBackground(new Color(0, 0, 0, 0)); commandLineTextArea.setEditable(false); commandLineTextArea.setLineWrap(true); mainPanel.setLayout(new GridBagLayout()); sequencesPanel.setLayout(new GridLayout(1, 1)); hybridizationPanel.setLayout(new GridLayout(1, 1)); oligomerConcentrationPanel.setLayout(new GridLayout(1, 1)); ionConcentrationsPanel.setLayout( new MeltingLayout(ionConcentrationsPanel, 10, 1)); buttonsPanel.setLayout(new FlowLayout(FlowLayout.LEFT, 20, 5)); commandLinePanel.setLayout(new BorderLayout(30, 30)); resultsPanelPanel.setLayout(new GridLayout(1, 2)); sequencesPanel.add(sequenceDialog); hybridizationPanel.add(hybridizationDialog); oligomerConcentrationPanel.add(oligomerConcentrationDialog); ionConcentrationsPanel.add(new JLabel("Ion concentrations (option -E): "), MeltingLayout.LABEL_GROUP); ionConcentrationsPanel.add(ionConcentrationDialog, MeltingLayout.INPUT_GROUP); buttonsPanel.add(getThermodynamicsButton, BorderLayout.WEST); buttonsPanel.add(Box.createHorizontalGlue()); //TODO buttonsPanel.add(moreOptionsButton, BorderLayout.EAST); commandLinePanel.add(commandLineTextArea, BorderLayout.CENTER); resultsPanelPanel.add(resultsPanel); constraints = getGridBagRow(0); constraints.weighty = 0.5; mainPanel.add(sequencesPanel, constraints); mainPanel.add(hybridizationPanel, getGridBagRow(1)); mainPanel.add(oligomerConcentrationPanel, getGridBagRow(2)); mainPanel.add(ionConcentrationsPanel, getGridBagRow(3)); mainPanel.add(buttonsPanel, getGridBagRow(4)); constraints = getGridBagRow(5); constraints.weighty = 1.0; mainPanel.add(commandLinePanel, constraints); mainPanel.add(resultsPanelPanel, getGridBagRow(6)); JTextPane usageNotice = new JTextPane(); usageNotice.setText("Notice: for more options (more computation methods, melting4 interface, batch mode, ...), see commandline-based scripts in this package."); mainPanel.add(usageNotice, getGridBagRow(7)); Container contentPane = getContentPane(); contentPane.add(Box.createRigidArea(new Dimension(532, 12)), BorderLayout.NORTH); contentPane.add(Box.createRigidArea(new Dimension(0, 12)), BorderLayout.SOUTH); contentPane.add(Box.createRigidArea(new Dimension(12, 0)), BorderLayout.WEST); contentPane.add(Box.createRigidArea(new Dimension(12, 0)), BorderLayout.EAST); contentPane.add(mainPanel, BorderLayout.CENTER); pack(); } /** * Factory for making standardized GridBagConstraints for use * with GridBagLayout. These constraints are designed so they: * - always fill up all available space * - are always in the first column of the layout. * @param row the row of the layout for the new constraints. * @return The new GridBagConstraints */ private GridBagConstraints getGridBagRow(int row) { GridBagConstraints constraints = new GridBagConstraints(); constraints.fill = GridBagConstraints.BOTH; constraints.gridx = 0; constraints.gridy = row; constraints.weightx = 0.5; constraints.weighty = 0.0; return constraints; } /** * Sets the command-line text in the command-line text area. */ private void setCommandLineText() { commandLineText = sequenceDialog.getCommandLineFlags() + hybridizationDialog.getCommandLineFlags() + oligomerConcentrationDialog.getCommandLineFlags() + ionConcentrationDialog.getCommandLineFlags(); commandLineTextArea.setText(commandLineText); } /** * Calculates and displays the MELTING results. */ public void sendMeltingArgs() { setCommandLineText(); ArgsMessage message = new ArgsMessage(ArgsMessage.ArgumentType.MANDATORY, commandLineText); observable.setChanged(); observable.notifyObservers(message); } /** * Displays the MELTING results. * @param results The results from the MELTING program. */ public void displayMeltingResults(melting.ThermoResult results) { resultsPanel.displayMeltingResults(results); } } MELTING5.2.0/src/meltinggui/frames/ErrorFrame.java0000644000175000017500000000674012371207646021206 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.frames; import javax.swing.*; import java.awt.Dimension; import java.awt.BorderLayout; import java.awt.Color; import java.awt.Component; import java.awt.Container; /** * A frame with a text area for displaying error messages. * @author John Gowers */ public class ErrorFrame extends JInternalFrame { /** * Panel for holding all the widgets. */ private Box centerBox = new Box(BoxLayout.Y_AXIS); /** * Label with the title - 'An error has occurred.' on it. */ private JLabel titleLabel = new JLabel("An error has occurred."); /** * Text area for displaying error messages. */ private JTextArea exceptionLogTextArea = new JTextArea(); /** * Scroll pane for holding the text area. */ private JScrollPane exceptionLogScrollPane = new JScrollPane(); /** * Set up the widgets on the frame. */ public ErrorFrame() { super("An error has occurred...", true, true, true, true); titleLabel.setAlignmentX(Component.CENTER_ALIGNMENT); titleLabel.setHorizontalAlignment(SwingConstants.CENTER); exceptionLogTextArea.setEditable(false); exceptionLogTextArea.setLineWrap(true); exceptionLogTextArea.setWrapStyleWord(true); exceptionLogTextArea.setBackground(new Color(0, 0, 0, 0)); exceptionLogScrollPane. setVerticalScrollBarPolicy(ScrollPaneConstants. VERTICAL_SCROLLBAR_AS_NEEDED); exceptionLogScrollPane.setViewportView(exceptionLogTextArea); centerBox.setOpaque(true); centerBox.add(titleLabel); centerBox.add(Box.createRigidArea(new Dimension(0, 18))); centerBox.add(exceptionLogScrollPane); Container contentPane = getContentPane(); contentPane.add(Box.createRigidArea(new Dimension(360, 12)), BorderLayout.NORTH); contentPane.add(Box.createRigidArea(new Dimension(12, 386)), BorderLayout.WEST); contentPane.add(Box.createRigidArea(new Dimension(12,0)), BorderLayout.EAST); contentPane.add(Box.createRigidArea(new Dimension(0, 12)), BorderLayout.SOUTH); contentPane.add(centerBox, BorderLayout.CENTER); setDefaultCloseOperation(WindowConstants.HIDE_ON_CLOSE); pack(); } /** * Logs an exception into the exception log text area. * @param exception - the exception to log. */ public void logException(Exception exception) { exceptionLogTextArea.append(exception.getMessage() + "\n"); } public void clearErrors() { exceptionLogTextArea.setText(""); } } MELTING5.2.0/src/meltinggui/frames/FrameScreenPosition.java0000644000175000017500000001044212371207646023053 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.frames; import java.awt.Frame; import java.awt.Rectangle; import java.io.Serializable; import javax.swing.*; /** * The location on the screen of a Frame or * JInternalFrame, together with whether it is maximized, * iconified or hidden. * @author John Gowers */ public class FrameScreenPosition implements Serializable { /** * The bounds of the frame. */ private Rectangle frameBounds; /** * Whether the frame is maximized. */ private boolean maximized; /** * Whether the frame is iconified. */ private boolean iconified; /** * Whether the frame is visible. */ private boolean visible; /** * Constructor with no arguments does nothing. */ public FrameScreenPosition() {} /** * Instantiates the class and fills in the fields from a Frame * object. */ public FrameScreenPosition(Frame frame) { getScreenPosition(frame); } /** * Instantiates the class and fills in the fields from a * JInternalFrame object. */ public FrameScreenPosition(JInternalFrame internalFrame) { getScreenPosition(internalFrame); } /** * Fills in the fields from the current screen position of a * Frame object. * @param frame The frame to fill in the fields from. */ public void getScreenPosition(Frame frame) { if ((frame.getExtendedState() & Frame.MAXIMIZED_BOTH) != 0) { maximized = true; } else { maximized = false; } if ((frame.getExtendedState() & Frame.ICONIFIED) != 0) { iconified = true; } else { iconified = false; } // Temporarily restore the frame to get its restored bounds. frame.setExtendedState(Frame.NORMAL); // Wait a bit since the frame does not resize instantaneously. try { Thread.sleep(100); } catch (InterruptedException exception) {} frameBounds = frame.getBounds(); visible = frame.isVisible(); } /** * Fills in the fields from the current screen position of a * JInternalFrame object. * @param internalFrame The frame to fill in the fields from. */ public void getScreenPosition(JInternalFrame internalFrame) { frameBounds = internalFrame.getNormalBounds(); if (internalFrame.isMaximum()) { maximized = true; } else { maximized = false; } if (internalFrame.isIcon()) { iconified = true; } else { iconified = false; } visible = internalFrame.isVisible(); } /** * Sets up a Frame object using the stored fields. * @param frame The frame to set the screen position of. */ public void setScreenPosition(Frame frame) { int state = Frame.NORMAL; frame.setBounds(frameBounds); if (maximized) { state |= Frame.MAXIMIZED_BOTH; } if (iconified) { state |= Frame.ICONIFIED; } frame.setExtendedState(state); frame.setVisible(visible); } /** * Sets up a JInternalFrame object using the stored fields. * @param internalFrame The internal frame to set the screen position of. */ public void setScreenPosition(JInternalFrame internalFrame) { internalFrame.setBounds(frameBounds); try { internalFrame.setMaximum(maximized); internalFrame.setIcon(iconified); } catch (java.beans.PropertyVetoException exception) {} internalFrame.setVisible(visible); } } MELTING5.2.0/src/meltinggui/frames/OuterFrame.java0000644000175000017500000001363612371207646021215 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.frames; import javax.swing.*; import java.awt.*; import java.awt.event.WindowAdapter; import java.awt.event.WindowEvent; import java.io.*; import java.util.Observer; public class OuterFrame extends JFrame { /** * Desktop for putting the different frames on. */ private JDesktopPane desktopPane; /** * Instance of the principle MELTING frame. */ private MeltingFrame meltingFrame; /** * Error frame for displaying errors. */ private ErrorFrame errorFrame; /** * File name for storing frame screen positions. */ private static final String screenPositionsFileName = "gui-screen-positions.ser"; /** * Directory name to hold the file in. */ private static final String meltingDir = ".melting"; /** * The full path to the screen positions file. */ private String screenPositionsPath; /** * Sets up the GUI and displays the main MELTING frame. */ public OuterFrame() { super("Melting v5.0"); // Set up the path for storing screen positions. String userHome = System.getProperty("user.home"); String slash = System.getProperty("file.separator"); String screenPositionsDirectory = userHome + slash + meltingDir; new File(screenPositionsDirectory).mkdir(); screenPositionsPath = screenPositionsDirectory + slash + screenPositionsFileName; desktopPane = new JDesktopPane(); meltingFrame = new MeltingFrame(); meltingFrame.setVisible(true); desktopPane.add(meltingFrame); try { meltingFrame.setSelected(true); } catch (java.beans.PropertyVetoException exception) {} errorFrame = new ErrorFrame(); desktopPane.add(errorFrame); restoreScreenPositions(); setContentPane(desktopPane); setDefaultCloseOperation(WindowConstants.DO_NOTHING_ON_CLOSE); addWindowListener(new WindowAdapter() { @Override public void windowClosing(WindowEvent windowEvent) { storeScreenPositions(); System.exit(0); } }); setVisible(true); } /** * Adds an observer to the melting frame. * @param observer The observer. */ public void addObserver(Observer observer) { meltingFrame.addObserver(observer); } /** * Displays MELTING results on the MELTING frame. * @param results The results from MELTING. */ public void displayMeltingResults(melting.ThermoResult results) { meltingFrame.displayMeltingResults(results); } /** * Logs an exception on to the error frame. * @param exception The exception. */ public void logException(Exception exception) { errorFrame.setVisible(true); errorFrame.logException(exception); } /** * Stores the screen positions of the frames to a file. */ private void storeScreenPositions() { GuiScreenPositions screenPositions = new GuiScreenPositions(this, meltingFrame, errorFrame); try { FileOutputStream fileOutputStream = new FileOutputStream(screenPositionsPath); ObjectOutputStream objectOutputStream = new ObjectOutputStream(fileOutputStream); objectOutputStream.writeObject(screenPositions); objectOutputStream.close(); fileOutputStream.close(); } catch(IOException exception) { exception.printStackTrace(); } } /** * Sets up the screen positions of the frames. The screen positions are read * from a file, if available, and otherwise set from a default method. */ public void restoreScreenPositions() { GuiScreenPositions screenPositions; try { FileInputStream fileInputStream = new FileInputStream(screenPositionsPath); ObjectInputStream objectInputStream = new ObjectInputStream(fileInputStream); screenPositions = (GuiScreenPositions) objectInputStream.readObject(); objectInputStream.close(); fileInputStream.close(); } catch (ClassNotFoundException exception) { return; } catch (FileNotFoundException exception) { setDefaultScreenPositions(); return; } catch (IOException exception) { return; } screenPositions.setScreenPositions(this, meltingFrame, errorFrame); } /** * Sets up the default screen positions if none were found in a file. */ private void setDefaultScreenPositions() { // Set up the frame so it is indented 100 pixels from each edge of the // screen. int inset = 100; Dimension screenSize = Toolkit.getDefaultToolkit().getScreenSize(); setBounds(inset, inset, screenSize.width - (inset * 2), screenSize.height - (inset * 2)); } public void clearErrors() { errorFrame.clearErrors(); } } MELTING5.2.0/src/meltinggui/frames/GuiScreenPositions.java0000644000175000017500000000513512371207646022733 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.frames; import java.io.Serializable; /** * The locations on the screen of the GUI and all the components it contains. * @author John Gowers */ public class GuiScreenPositions implements Serializable { /** * The screen position of the outer frame. */ private FrameScreenPosition outerFrameScreenPosition; /** * The screen position of the MELTING frame. */ private FrameScreenPosition meltingFrameScreenPosition; /** * The screen position of the error frame. */ private FrameScreenPosition errorFrameScreenPosition; /** * Fills in the fields from the frames themselves. * @param outerFrame The outer frame to get the screen position from. * @param meltingFrame The MELTING frame. * @param errorFrame The error frame. */ public GuiScreenPositions(OuterFrame outerFrame, MeltingFrame meltingFrame, ErrorFrame errorFrame) { outerFrameScreenPosition = new FrameScreenPosition(outerFrame); meltingFrameScreenPosition = new FrameScreenPosition(meltingFrame); errorFrameScreenPosition = new FrameScreenPosition(errorFrame); } /** * Sets the screen positions of the frames from the stored fields. * @param outerFrame The outer frame to set the screen position for. * @param meltingFrame The MELTING frame. * @param errorFrame The error frame. */ public void setScreenPositions(OuterFrame outerFrame, MeltingFrame meltingFrame, ErrorFrame errorFrame) { outerFrameScreenPosition.setScreenPosition(outerFrame); meltingFrameScreenPosition.setScreenPosition(meltingFrame); errorFrameScreenPosition.setScreenPosition(errorFrame); } } MELTING5.2.0/src/meltinggui/MeltingGui.java0000644000175000017500000001203712371207646017725 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui; import meltinggui.frames.MeltingFrame; import meltinggui.frames.OuterFrame; import javax.swing.*; import java.util.Observable; import java.util.Observer; import java.util.logging.Level; import java.util.logging.Logger; /** * The Main class for the Melting GUI. */ public class MeltingGui extends JFrame implements Observer { /** * Frame holding all the other components. */ private OuterFrame outerFrame; /** * The text that would be entered into the command line were the user * using the command line. */ private String commandLineText = new String(""); /** * The mandatory part of the command line text. */ private String mandatoryCommandLineText = new String(""); /** * The optional part of the command line text. */ private String generalCommandLineText = new String(""); /** * Sets up the GUI and displays the main MELTING frame. */ public MeltingGui() { outerFrame = new OuterFrame(); outerFrame.addObserver(this); } /** * Receives command line options and sends out the MELTING results. */ public void update(Observable observable, Object message) { String[] argsOption; melting.ThermoResult results; if (message instanceof ArgsMessage) { ArgsMessage argsMessage = (ArgsMessage) message; switch (argsMessage.getArgumentType()) { case MANDATORY : mandatoryCommandLineText = argsMessage.getCommandLineText(); break; case GENERAL : generalCommandLineText = argsMessage.getCommandLineText(); break; default: // Add appropriate message of exasperation here. break; } } commandLineText = mandatoryCommandLineText + generalCommandLineText; argsOption = commandLineText.trim().split(" +"); outerFrame.clearErrors(); results = getMeltingResults(argsOption); outerFrame.displayMeltingResults(results); } /** * Gets results from the MELTING program. * @param argsOption Command line arguments for MELTING. * @return The results from MELTING. */ private melting.ThermoResult getMeltingResults(String[] argsOption) { melting.ThermoResult results = new melting.ThermoResult(0.0, 0.0, 0.0); MeltingCalculator calculator = new MeltingCalculator(argsOption); try { results = calculator.fetchMeltingResults(); } catch (RuntimeException exception) { outerFrame.logException(exception); } return results; } /** * Starts up the new frame, and creates an instance of MELTING on it. * @param args - Arguments from the command line. */ public static void main(String args[]) { // Get the Nimbus look and feel, if supported (Java SE 6 or later). try { for (javax.swing.UIManager.LookAndFeelInfo info : UIManager.getInstalledLookAndFeels()) { if ("Nimbus".equals(info.getName())) { UIManager.setLookAndFeel(info.getClassName()); break; } } } catch (ClassNotFoundException exception) { Logger.getLogger(MeltingFrame.class.getName()).log(Level.SEVERE, null, exception); } catch (InstantiationException exception) { Logger.getLogger(MeltingFrame.class.getName()).log(Level.SEVERE, null, exception); } catch (IllegalAccessException exception) { Logger.getLogger(MeltingFrame.class.getName()).log(Level.SEVERE, null, exception); } catch (UnsupportedLookAndFeelException exception) { Logger.getLogger(MeltingFrame.class.getName()).log(Level.SEVERE, null, exception); } java.awt.EventQueue.invokeLater(new Runnable() { public void run() { new MeltingGui(); } }); } } MELTING5.2.0/src/meltinggui/moreoptions/0000755000175000017500000000000012371207646017371 5ustar marinemarineMELTING5.2.0/src/meltinggui/MeltingLayout.java0000644000175000017500000006057712371207646020472 0ustar marinemarinepackage meltinggui; import java.awt.*; import java.util.*; /** * A layout manager designed for use with label/text pairs. Components added * to a container with this layout are constrained to belong either to a label * group or to an input group; the groups are made up of consecutive components * that have been constrained to belong to the same group. Each new label * group starts at the left hand edge of a new line; the input group following * a label group is placed directly to the right of it ('appended') if there is * space, or on a new line ('wrapped') if there isn't. In either case, the * first component in the group is resized to take up all available space. * The left-hand edges of the appended input groups are aligned. No attempt * is made to further wrap input groups that have already been wrapped and are * too long for the line they have been put on. * @author John Gowers */ public class MeltingLayout implements LayoutManager2, java.io.Serializable { /** * The parent Container. */ private Container parent; /** * The horizontal gap between components. */ private int hgap; /** * The vertical gap between components. */ private int vgap; /** * Whether or not the layout is valid. */ private boolean isValid; /** * Maps from components to the group they are in (label group or input * group). */ private Map componentGroupTypes; /** * List of component lines: each line is made up of a label group and a * input group. */ private LinkedList componentLines = new LinkedList(); /** * The two possible component groups: Label group and Input group. */ public enum ComponentGroupType { LABEL_GROUP, INPUT_GROUP } /** * Component group type: label group. */ public static final ComponentGroupType LABEL_GROUP = ComponentGroupType.LABEL_GROUP; /** * Component group type: input group. */ public static final ComponentGroupType INPUT_GROUP = ComponentGroupType.INPUT_GROUP; /** * Different types of sizes that we might want to find: maximum size, * preferred size and minimum size. */ public enum Size { MAXIMUM, PREFERRED, MINIMUM } /** * Constructs a new MELTING layout with no gaps between components. * @param parent the parent Container. */ public MeltingLayout(Container parent) { this(parent, 0, 0); } /** * Constructs a MELTING layout with the specified gaps between components. * The horizontal gap is specified by hgap and the vertical gap * is specified by vgap. * @param parent the parent Container. * @param hgap the horizontal gap. * @param vgap the vertical gap. */ public MeltingLayout(Container parent, int hgap, int vgap) { this.parent = parent; this.hgap = hgap; this.vgap = vgap; componentGroupTypes = new HashMap(); } /** * Adds a component to the layout, specifying that it belongs either to the * label group or to the input group, according to the constraint given. * Most applications do not call this method directly; instead, it is called * whenever a new component is added to a container using the * Container.add method with the same argument types. * @param component the component to be added. * @param constraints an object that specifies whether the new component * should be added to the label group, or whether it * should be added to the input group. * @exception IllegalArgumentException if the constraint object is not an * integer, or if it does not refer to one of the two groups. */ @Override public void addLayoutComponent(Component component, Object constraints) { synchronized (component.getTreeLock()) { if ((constraints == null)) { componentGroupTypes.put(component, ComponentGroupType.LABEL_GROUP); } else if ((constraints == ComponentGroupType.LABEL_GROUP) || (constraints == ComponentGroupType.INPUT_GROUP)) { componentGroupTypes.put(component, (ComponentGroupType) constraints); } else { throw new IllegalArgumentException("Cannot add to layout: constraint" + " must be MeltingLayout.ComponentGroupType.LABEL_GROUP" + " or MeltingLayout.ComponentGroupType.INPUT_GROUP" + " (or null)."); } isValid = false; } } /** * @deprecated Only here because the interface demands it. Replaced by * addLayoutComponent(Component, Object). */ @Deprecated @Override public void addLayoutComponent(String name, Component component) { addLayoutComponent(component, name); } /** * Removes the specified component from this MELTING layout. This method is * called when a container calls its remove or * removeAll methods. Most applications do not call this method * directly. * @param component the component to be removed. */ @Override public void removeLayoutComponent(Component component) { componentGroupTypes.remove(component); isValid = false; } /** * Returns the preferred size for the specified container. * @param parent The container to return the preferred size for. * @return The preferred size for the parent container. */ @Override public Dimension preferredLayoutSize(Container parent) { return getLayoutSize(parent, Size.PREFERRED); } /** * Returns the minimum size for the specified container. * @param parent The container to return the minimum size for. * @return The minimum size for the parent container. */ @Override public Dimension minimumLayoutSize(Container parent) { return getLayoutSize(parent, Size.MINIMUM); } /** * Returns the maximum size for the specified container. * @param parent The container to return the maximum size for. * @return The maximum size for the parent container. */ @Override public Dimension maximumLayoutSize(Container parent) { return getLayoutSize(parent, Size.MAXIMUM); } /** * Returns either the minimum size, or the preferred size, or the maximum * size, of the specified container. * @param parent The container to return the size for. * @param sizeType Whether to return the minimum, preferred or maximum size. */ private Dimension getLayoutSize(Container parent, Size sizeType) { checkContainer(parent); int width = 0; int height = 0; synchronized (parent.getTreeLock()) { validateLayout(); for (int i = 0 ; i < componentLines.size() ; i++) { ComponentLine currentLine = componentLines.get(i); width = Math.max(currentLine.getUnwrappedWidth(sizeType), width); height += currentLine.getHeight(sizeType); } } return new Dimension(width, height); } /** * Lays out the container argument using this MELTING layout. *

* The method moves through each label group-input group pair (a 'component * line') and decides whether it has space to put the label group and the * input group on the same line. If it does, then the left hand edge of the * input group is aligned with the left hand edges of all other appended * input groups. Otherwise, the input group is placed on a new line. In * both cases, the input group is resized in order to take up all available * space, or left alone if there is not enough space. *

* @param target The container in which to do the layout. */ @Override public void layoutContainer(Container target) { checkContainer(target); synchronized (target.getTreeLock()) { Dimension targetSize = target.getSize(); Insets insets = target.getInsets(); Point lineStart = new Point(0, insets.top + vgap); ComponentLine currentLine = null; int inputMargin = (int) lineStart.getX(); int maxWidth = (int) targetSize.getWidth() - insets.left - insets.right; int rightMargin = (int) lineStart.getX() + maxWidth; validateLayout(); // Decide which lines should be wrapped, and find the left-hand margin // for the input groups which are not wrapped. for (int i = 0 ; i < componentLines.size() ; i++) { currentLine = componentLines.get(i); if (currentLine.getUnwrappedWidth() > maxWidth) { currentLine.wrap(); } else { currentLine.unwrap(); inputMargin = Math.max(inputMargin, currentLine.getLabelGroupWidth() + hgap); } } for (int i = 0 ; i < componentLines.size() ; i++) { currentLine = componentLines.get(i); currentLine.layoutLine(lineStart, inputMargin, rightMargin); lineStart = currentLine.getNextLineStart(); } } } /** * Returns the alignment along the x axis. * @param parent The parent container. */ @Override public float getLayoutAlignmentX(Container parent) { checkContainer(parent); return 0.5f; } /** * Returns the alignment along the y axis. * @param parent The parent container. */ @Override public float getLayoutAlignmentY(Container parent) { checkContainer(parent); return 0.5f; } /** * Invalidates the layout, indicating that any cached information should be * discarded. * @param parent The parent container. */ @Override public void invalidateLayout(Container parent) { checkContainer(parent); // Grab the tree lock here, since invalidateLayout is called // from Container.invalidate, which does not grab the tree // lock. synchronized (parent.getTreeLock()) { isValid = false; } } /** * Checks that a supplied container is the parent container for this layout. */ public void checkContainer(Container target) { if (parent != target) { throw new AWTError("MeltingLayout can't be shared."); } } /** * Updates the list of component lines. This routine loops through all the * components on the parent container, grouping together consecutive label- * group components into label groups and consecutive input-group components * into input groups. Each pair of a label group and an input group is put * into a new component line, which is added to the list of component lines. *

* As this method changes the structure of the linked list, it ought to be * synchronized externally when it is called. */ private void updateComponentLines() { componentLines.clear(); int numberOfComponents = parent.getComponentCount(); ComponentGroupType previousComponentGroupType = ComponentGroupType.LABEL_GROUP; ComponentGroupType currentComponentGroupType; Component currentComponent; ComponentLine currentComponentLine = new ComponentLine(hgap, vgap); ComponentGroup currentComponentGroup=currentComponentLine.getLabelGroup(); componentLines.add(currentComponentLine); for (int i = 0 ; i < numberOfComponents ; i++) { currentComponent = parent.getComponent(i); if (currentComponent.isVisible() && currentComponentGroup != null) { currentComponentGroupType = componentGroupTypes.get(currentComponent); if (previousComponentGroupType != currentComponentGroupType) { // Start a new component group. if (currentComponentGroupType == ComponentGroupType.LABEL_GROUP) { // Start a new label group. currentComponentLine = new ComponentLine(hgap, vgap); currentComponentGroup = currentComponentLine.getLabelGroup(); componentLines.add(currentComponentLine); } else { // Start a new input group. currentComponentGroup = currentComponentLine.getInputGroup(); } } currentComponentGroup.add(currentComponent); previousComponentGroupType = currentComponentGroupType; } } // If we've created an empty component line at the end, remove it. if (currentComponentLine.isEmpty()) { componentLines.removeLast(); } } /** * Validates the layout by updating the component lines. This method ought * to be synchronized externally. */ private void validateLayout() { if (!isValid) { updateComponentLines(); isValid = true; } } /** * Representation of a group of components - really just an * ArrayList of Components */ private class ComponentGroup extends ArrayList { /** * Creates a new empty component Group. */ public ComponentGroup() { super(); } } /** * A component line - a label group together with an input group. */ private class ComponentLine { /** * The label group. */ private ComponentGroup labelGroup; /** * The input group. */ private ComponentGroup inputGroup; /** * The horizontal gap between components. */ private int hgap; /** * The vertical gap between components. */ private int vgap; /** * Whether or not the line is wrapped. */ private boolean wrapped; /** * The starting point for the next line. */ private Point nextLineStart; /** * Creates a new component line by initializing the label group and input * group. * @param hgap the horizontal gap between components. * @param vgap the vertical gap between components. */ public ComponentLine(int hgap, int vgap) { labelGroup = new ComponentGroup(); inputGroup = new ComponentGroup(); this.hgap = hgap; this.vgap = vgap; wrapped = false; } /** * Gets the label group. * @return The label group. */ public ComponentGroup getLabelGroup() { return labelGroup; } /** * Gets the input group. * @return The input group. */ public ComponentGroup getInputGroup() { return inputGroup; } /** * Gets the maximum, minimum or preferred size of a component. * @param component The component to get the size of. * @param sizeType Whether to get the maximum, minimum or preferred size. * @return The size of the specified component. */ private Dimension getSize(Component component, Size sizeType) { Dimension size = null; switch (sizeType) { case MINIMUM: size = component.getMinimumSize(); break; case PREFERRED: size = component.getPreferredSize(); break; case MAXIMUM: size = component.getMaximumSize(); break; default: // This shouldn't happen. throw new RuntimeException("Invalid size type specified."); } return size; } /** * Gets the size of a group. * @param componentGroup The component group to find the size of. * @param sizeType Whether to get the preferred, minimum or maximum size. * @return The size of the label group. */ private Dimension getGroupSize(ComponentGroup componentGroup, Size sizeType) { Component currentComponent; Dimension currentComponentSize; int componentGroupWidth = 0; int componentGroupHeight = 0; boolean isFirstComponent = true; for (int i = 0 ; i < componentGroup.size() ; i++) { currentComponent = componentGroup.get(i); currentComponentSize = getSize(currentComponent, sizeType); componentGroupWidth += currentComponentSize.getWidth() + hgap; componentGroupHeight = (int) Math.max(componentGroupHeight, currentComponentSize.getHeight() + (2 * vgap)); } // Remove the last 'hgap' contribution, unless there are no components. if (componentGroupWidth > 0) { componentGroupWidth -= hgap; } return new Dimension(componentGroupWidth, componentGroupHeight); } /** * Gets the width of the label group. * @param sizeType Whether to get the maximum, minimum or preferred width. * @return The width of the label group. */ public int getLabelGroupWidth(Size sizeType) { return (int) getGroupSize(labelGroup, sizeType).getWidth(); } /** * Gets the preferred width of the label group. * @return The preferred width of the label group. */ public int getLabelGroupWidth() { return getLabelGroupWidth(Size.PREFERRED); } /** * Gets the height of the label group. * @param sizeType Whether to get the maximum, minimum or preferred size. * @return The height of the label group. */ public int getLabelGroupHeight(Size sizeType) { return (int) getGroupSize(labelGroup, sizeType).getHeight(); } /** * Gets the preferred height of the label group. * @return The preferred height of the label group. */ public int getLabelGroupHeight() { return getLabelGroupHeight(Size.PREFERRED); } /** * Gets the width of the input group. * @param sizeType Whether to get the maximum, minimum or preferred width. * @return The width of the input group. */ public int getInputGroupWidth(Size sizeType) { return (int) getGroupSize(inputGroup, sizeType).getWidth(); } /** * Gets the preferred width of the input group. * @return The preferred width of the input group. */ public int getInputGroupWidth() { return getInputGroupWidth(Size.PREFERRED); } /** * Gets the height of the input group. * @param sizeType Whether to get the maximum, minimum or preferred height. * @return The height of the input group. */ public int getInputGroupHeight(Size sizeType) { return (int) getGroupSize(inputGroup, sizeType).getHeight(); } /** * Gets the preferred width of the input group. * @return The preferred width of the input group. */ public int getInputGroupHeight() { return getInputGroupHeight(Size.PREFERRED); } /** * Gets the maximum, minimum or preferred width of the line. * @param sizeType Whether to get the maximum, minimum or preferred width. * @return The width of the line. */ public int getWidth(Size sizeType) { int width = 0; if (wrapped) { width = Math.max(getLabelGroupWidth(sizeType), getInputGroupWidth(sizeType)); } else { width = getUnwrappedWidth(sizeType); } return width; } /** * Gets the maximum, minimum or preferred height of the line. * @param sizeType Whether to get the maximum, minimum or preferred height. * @return The height of the line. */ public int getHeight(Size sizeType) { int height; if (wrapped) { height = getLabelGroupHeight(sizeType) + vgap + getInputGroupHeight(sizeType); } else { height = Math.max(getLabelGroupHeight(sizeType), getInputGroupHeight(sizeType)); } return height; } /** * Gets the width of the line were it to be unwrapped. * @param sizeType Whether to get the maximum, minimum or preferred size. * @return The unwrapped width. */ public int getUnwrappedWidth(Size sizeType) { int unwrappedWidth = getLabelGroupWidth(sizeType) + getInputGroupWidth(sizeType); return unwrappedWidth; } /** * Gets the preferred width of the line were it to be unwrapped. * @return The preferred unwrapped width. */ public int getUnwrappedWidth() { return getUnwrappedWidth(Size.PREFERRED); } /** * Specifies that the line should be wrapped. */ public void wrap() { wrapped = true; } /** * Specifies that the line should be unwrapped. */ public void unwrap() { wrapped = false; } /** * Lays out the line on the container. * @param lineStart The top left hand corner where the line should start. * @param inputMargin The left-hand margin for the input group if it isn't * wrapped. * @param rightMargin The margin at the right hand side of the container. */ public void layoutLine(Point lineStart, int inputMargin, int rightMargin) { int currentLeftMargin = (int) lineStart.getX(); int currentTopMargin = (int) lineStart.getY(); int currentCentreLine; int nextTopMargin; Dimension currentComponentSize; int currentComponentWidth; int currentComponentHeight; Component currentLabel; Component currentInput; boolean isFirstInput = true; // Find the line through the centre of the current group. if (wrapped) { // Choose the line through the centre of the label group. currentCentreLine = currentTopMargin + (getLabelGroupHeight() / 2); } else { // Choose the line through the centre of both groups. currentCentreLine = currentTopMargin + (Math.max(getLabelGroupHeight(), getInputGroupHeight()) / 2); } // Lay out the label group first. for (int i = 0 ; i < labelGroup.size() ; i++) { currentLabel = labelGroup.get(i); currentComponentSize = currentLabel.getPreferredSize(); currentComponentWidth = (int) currentComponentSize.getWidth(); currentComponentHeight = (int) currentComponentSize.getHeight(); currentLabel.setBounds(currentLeftMargin, currentCentreLine - (currentComponentHeight/2), currentComponentWidth, currentComponentHeight); currentLeftMargin += currentComponentWidth + hgap; } // Now lay out the input group. if (wrapped) { currentLeftMargin = (int) lineStart.getX(); currentTopMargin += getLabelGroupHeight() + vgap; nextTopMargin = currentTopMargin + getInputGroupHeight() + vgap; currentCentreLine = currentTopMargin + (getInputGroupHeight() / 2); } else { currentLeftMargin = inputMargin; nextTopMargin = currentTopMargin + Math.max(getLabelGroupHeight(), getInputGroupHeight()) + vgap; } for (int i = 0 ; i < inputGroup.size() ; i++) { currentInput = inputGroup.get(i); currentComponentSize = currentInput.getPreferredSize(); currentComponentWidth = (int) currentComponentSize.getWidth(); currentComponentHeight = (int) currentComponentSize.getHeight(); int inputGroupWidth = getInputGroupWidth(); if (isFirstInput) { // If there is extra space on the line, then stretch the first input // component to fill up all available space. if (inputGroupWidth < (rightMargin - currentLeftMargin)) { currentComponentWidth += (rightMargin - currentLeftMargin) - inputGroupWidth; } isFirstInput = false; } currentInput.setBounds(currentLeftMargin, currentCentreLine - (currentComponentHeight/2), currentComponentWidth, currentComponentHeight); currentLeftMargin += currentComponentWidth + hgap; } nextLineStart = new Point((int) lineStart.getX(), nextTopMargin); } /** * Gets the start of the next line. * @return The point at the top left-hand corner of the next line. */ public Point getNextLineStart() { return nextLineStart; } /** * Tells us whether the line is empty or not. * @return Whether or not there are no components in either of the * component groups. */ public boolean isEmpty() { boolean empty; if ((labelGroup.size() == 0) && (inputGroup.size() == 0)) { empty = true; } else { empty = false; } return empty; } } } MELTING5.2.0/src/meltinggui/widgets/0000755000175000017500000000000012371207646016461 5ustar marinemarineMELTING5.2.0/src/meltinggui/widgets/OutputField.java0000644000175000017500000000250212371207646021567 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.widgets; /** * A label together with a non-editable text box for displaying results. */ public class OutputField extends InputField implements InputWidgetInterface { /** * Creates and sets up the field. * @param labelText The text to type in the label. */ public OutputField(String labelText) { super(labelText, MeltingTextField.class); widgets.get(0).setEditable(false); } } MELTING5.2.0/src/meltinggui/widgets/MeltingTextField.java0000644000175000017500000000374112371207646022541 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.widgets; import javax.swing.*; /** * A text box for use with the MELTING program. Implements * {@link InputWidgetInterface InputWidgetInterface}. * @author John Gowers */ public class MeltingTextField extends JTextField implements InputWidgetInterface { /** * Creates a new MELTING text field with the default number of 16 columns. */ public MeltingTextField() { this(16); } /** * Creates a new MELTING text field with a given number of columns. * @param columns The number of columns in the text field. */ public MeltingTextField(int columns) { super(columns); } /** * Sets the text in the field. * @param newValue The new text for the field. */ @Override public void setValue(String newValue) { setText(newValue); } /** * Returns the text from the field. * @return The text from the field. */ @Override public String getValue() { return getText(); } /** * Selects all the text in the field. */ @Override public void selectAll() { super.selectAll(); } } MELTING5.2.0/src/meltinggui/widgets/InputFieldArray.java0000644000175000017500000000761312371207646022375 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.widgets; import javax.swing.*; import java.util.List; import java.util.ArrayList; import java.awt.Component; import java.awt.Color; import meltinggui.MeltingLayout; /** * A vertical array of widgets, each with a label describing what to type in * it. * @param W The type of widget to use. */ public class InputFieldArray extends JPanel { /** * The labels in the array. */ private List labels = new ArrayList(); /** * The widgets on the array. */ public List widgets = new ArrayList(); /** * Number of widgets to create. */ private int numberOfWidgets; /** * Create the widgets and set them up. * @param labelText Array of strings holding the text for each label. */ public InputFieldArray(String[] labelText, Class clazz) { JLabel newLabel; W newWidget = null; setBackground(new Color(0, 0, 0, 0)); setLayout(new MeltingLayout(this, 2, 0)); numberOfWidgets = labelText.length; for (int i = 0 ; i < numberOfWidgets ; i++) { newLabel = new JLabel(labelText[i]); try { newWidget = clazz.newInstance(); } catch (InstantiationException exception) { System.err.println("Instantiation exception: " + exception.getMessage()); } catch (IllegalAccessException exception) { System.err.println("Illegal access exception: " + exception.getMessage()); } labels.add(newLabel); widgets.add(newWidget); add(newLabel, MeltingLayout.LABEL_GROUP); add(newWidget, MeltingLayout.INPUT_GROUP); } } /** * Get the value from a particular widget. * @param index The index of that widget. * @return The value from that widget. */ public String getValue(int index) { return widgets.get(index).getValue(); } /** * Sets the value in a particular widget. * @param index The index of that widget. * @param newValue The new value for the widget. */ public void setValue(int index, String newValue) { widgets.get(index).setValue(newValue); } /** * Selects all the text in a particular widget. * @param index The index of that widget. */ public void selectAll(int index) { widgets.get(index).selectAll(); } /** * Disables a widget. * @param index The index of the widget to disable. */ public void disable(int index) { labels.get(index).setEnabled(false); widgets.get(index).setEnabled(false); } /** * Disables all widgets. */ public void disableAll() { for (int i = 0 ; i < numberOfWidgets ; i++) { disable(i); } } /** * Enables a widget. * @param index The index of the widget to enable. */ public void enable(int index) { labels.get(index).setEnabled(true); widgets.get(index).setEnabled(true); } /** * Enables all widgets. */ public void enableAll() { for (int i = 0 ; i < numberOfWidgets ; i++) { enable(i); } } } MELTING5.2.0/src/meltinggui/widgets/HybridizationWidget.java0000644000175000017500000000322712371207646023313 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.widgets; /** * A dialog where the user can specify a particular hybridization type. * Four types of hybridization are possible: * . DNA / DNA * . RNA / RNA * . DNA / RNA * . RNA / methyl-o-RNA * @author John Gowers */ public class HybridizationWidget extends MeltingComboBox { /** * Sets up and creates the hybridization dialog. */ public HybridizationWidget() { super(new ComboBoxOption[] { new ComboBoxOption("DNA / DNA", "dnadna"), new ComboBoxOption("RNA / RNA", "rnarna"), new ComboBoxOption("DNA / RNA", "dnarna"), new ComboBoxOption("RNA / DNA", "rnadna"), new ComboBoxOption("RNA / methyl-o-RNA", "rnamrna"), new ComboBoxOption("methyl-o-RNA / RNA", "mrnarna") }); } } MELTING5.2.0/src/meltinggui/widgets/InputWidgetInterface.java0000644000175000017500000000246712371207646023421 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.widgets; /** * Represents a generic input widget on the frame. * @author John Gowers */ public interface InputWidgetInterface { /** * Sets the value in the widget. * @param newValue The new value for the widget. */ void setValue(String newValue); /** * Gets the value given by the user. * @return That value. */ String getValue(); /** * Selects all the text in a widget. */ void selectAll(); } MELTING5.2.0/src/meltinggui/widgets/InputField.java0000644000175000017500000000410212371207646021364 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.widgets; import java.awt.Component; /** * A widget for enter in a value, together with a label to tell you what to * enter. * @param W The type of widget to use. */ public class InputField extends InputFieldArray implements InputWidgetInterface { /** * Creates the widgets, and sets them up. * @param labelText The text to type in the label. * @param clazz The widget type. */ public InputField(String labelText, Class clazz) { super(new String[] {labelText}, clazz); } /** * Gets the value from the widget. * @return The value in the widget. */ @Override public String getValue() { return getValue(0); } /** * Sets the value in the widget. * @param newText The new value in the widget. */ @Override public void setValue(String newValue) { setValue(0, newValue); } /** * Selects all the text in the widget. */ @Override public void selectAll() { selectAll(0); } /** * Disables the widget. */ public void setDisabled() { disable(0); } /** * Enables the widget. */ public void setEnabled() { enable(0); } } MELTING5.2.0/src/meltinggui/widgets/MeltingComboBox.java0000644000175000017500000000653412371207646022364 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.widgets; import javax.swing.*; /** * A combo box where the user can specify a particular option. It implements * {@link InputWidgetInterface InputWidgetInterface} so it has a * method that returns a string value corresponding to particular command-line * parameters. * @author John Gowers */ public class MeltingComboBox extends JComboBox implements InputWidgetInterface { /** * Array of combo box options for the combo box. */ private ComboBoxOption[] comboBoxOptions; /** * Fills in the combo box options, and sets up the combo box model. * @param suppliedOptions The combo box options supplied parameters to the * constructor. */ public MeltingComboBox(ComboBoxOption[] suppliedOptions) { // We add an empty option to the start so the user can select nothing. comboBoxOptions = addEmptyOption(suppliedOptions); setModel(getComboBoxModel()); } /** * Adds an empty option to the start of an array of combo box options. * @param suppliedOptions The original combo box options supplied, without * the extra empty option. */ private ComboBoxOption[] addEmptyOption(ComboBoxOption[] suppliedOptions) { int numberOfSuppliedOptions = suppliedOptions.length; ComboBoxOption[] newComboBoxOptions = new ComboBoxOption[numberOfSuppliedOptions + 1]; newComboBoxOptions[0] = new ComboBoxOption(" Please select...", ""); for (int i = 0 ; i < numberOfSuppliedOptions ; i++) { newComboBoxOptions[i + 1] = suppliedOptions[i].copy(); } return newComboBoxOptions; } /** * Gets the combo box model. * @return The model used in the combo box. */ private ComboBoxModel getComboBoxModel() { DefaultComboBoxModel newModel; int numberOfComboBoxOptions = comboBoxOptions.length; String[] comboBoxOptionText = new String[numberOfComboBoxOptions]; for (int i = 0 ; i < numberOfComboBoxOptions ; i++) { comboBoxOptionText[i] = comboBoxOptions[i].getOptionText(); } newModel = new DefaultComboBoxModel(comboBoxOptionText); return newModel; } /** * Gets the command-line text corrseponding to the selected option. * @return The command-line text. */ @Override public String getValue() { return comboBoxOptions[getSelectedIndex()].getCommandLineText(); } /** * Does nothing. * @param newValue */ @Override public void setValue(String newValue) {} /** * Does nothing. */ @Override public void selectAll() {} } MELTING5.2.0/src/meltinggui/widgets/MeltingTextArea.java0000644000175000017500000000620712371207646022366 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.widgets; import java.awt.Dimension; import java.awt.Insets; import javax.swing.*; /** * A text area for use with the MELTING program. Implements * {@link InputWidgetInterface InputWidgetInterface}. * @author John Gowers */ public class MeltingTextArea extends JTextArea implements InputWidgetInterface { /** * Creates a new MELTING text area with the default number of 4 rows and * 32 columns. */ public MeltingTextArea() { this(4, 32); } /** * Creates a new MELTING text area with a given number of columns. * @param rows The number of rows in the text area. * @param columns The number of columns in the text area. */ public MeltingTextArea(int rows, int columns) { super(rows, columns); setLineWrap(true); } /** * Sets the text in the area. * @param newValue The new text for the area. */ @Override public void setValue(String newValue) { setText(newValue); } /** * Returns the text from the area. * @return The text from the area. */ @Override public String getValue() { return getText(); } /** * Selects all the text in the area. */ @Override public void selectAll() { super.selectAll(); } /** * We override the getPreferredSize method in order to produce * better resizing behaviour. * @return The new preferred size. */ @Override public Dimension getPreferredSize() { Dimension preferredSize = new Dimension(400, 400); Insets insets = getInsets(); int rows = getRows(); int columns = getColumns(); if (columns != 0) { preferredSize.width = (columns * getColumnWidth()) + insets.left + insets.right; } if (rows != 0) { preferredSize.height = (rows * getRowHeight()) + insets.top + insets.bottom; } return preferredSize; } /** * Override the getMinimumSize method to return the preferred * size - these text areas should never be any smaller than their preferred * size. */ @Override public Dimension getMinimumSize() { return getPreferredSize(); } } MELTING5.2.0/src/meltinggui/widgets/ComboBoxOption.java0000644000175000017500000000514312371207646022230 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package meltinggui.widgets; /** * An option on a combo box used to select additional MELTING options. * @author John Gowers */ public class ComboBoxOption { /** * The text displayed on the combo box option itself. */ private String optionText; /** * The text that would be written to the command line were that option to be * selected. */ private String commandLineText; /** * Constructor setting the text to be displayed in the combo box and the text * that would be written to the cmomand line. */ public ComboBoxOption(String optionText, String commandLineText) { setOptionText(optionText); setCommandLineText(commandLineText); } /** * Sets the option text. * @param optionText Text displayed on the combo box option. */ public void setOptionText(String optionText) { this.optionText = optionText; } /** * Gets the option text. * @return The text displayed on the combo box option. */ public String getOptionText() { return optionText; } /** * Sets the command-line text. * @param commandLineText Text that would be written to the command line. */ public void setCommandLineText(String commandLineText) { this.commandLineText = commandLineText; } /** * Gets the command-line text. * @return The text that would be written to the command line. */ public String getCommandLineText() { return commandLineText; } /** * Copies this combo box option to another combo box option. * @return The new combo box option. */ public ComboBoxOption copy() { ComboBoxOption newComboBoxOption = new ComboBoxOption(getOptionText(), getCommandLineText()); return newComboBoxOption; } } MELTING5.2.0/src/melting/0000755000175000017500000000000012371207646014306 5ustar marinemarineMELTING5.2.0/src/melting/nearestNeighborModel/0000755000175000017500000000000012371207646020406 5ustar marinemarineMELTING5.2.0/src/melting/nearestNeighborModel/NearestNeighborMode.java0000644000175000017500000006456612371207646025156 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.nearestNeighborModel; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.exceptions.MethodNotApplicableException; import melting.exceptions.NoExistingMethodException; import melting.exceptions.SequenceException; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.MeltingComputationMethod; import melting.methodInterfaces.PatternComputationMethod; import melting.patternModels.cricksPair.CricksNNMethod; import melting.sequences.SpecificAcidNames; import java.util.HashMap; /** * This class represents the nearest neighbor model. It implements the MelitngComputationMethod Interface */ public class NearestNeighborMode implements MeltingComputationMethod{ // Instance variables /** * environment containing the sequences, ion and agent concentrations and the options (default options and * options entered by the user) */ private Environment environment; /** * RegisterMethods register : registers all the pattern computation methods implemented by Melting */ private RegisterMethods register = new RegisterMethods(); /** * PatternComputationMethod azobenzeneMethod : represents the model for azobenzene */ private PatternComputationMethod azobenzeneMethod; /** * PatternComputationMethod CNGRepeatsMethod : represents the model for CNG repeats */ private PatternComputationMethod CNGRepeatsMethod; /** * PatternComputationMethod doubleDanglingEndMethod : represents the model for double dangling end */ private PatternComputationMethod doubleDanglingEndMethod; /** * PatternComputationMethod hydroxyadenosineMethod : represents the model for hydroxyadenine */ private PatternComputationMethod hydroxyadenosineMethod; /** * PatternComputationMethod inosineMethod : represents the model for inosine */ private PatternComputationMethod inosineMethod; /** * PatternComputationMethod internalLoopMethod : represents the model for internal loop */ private PatternComputationMethod internalLoopMethod; /** * PatternComputationMethod lockedAcidMethod : represents the model for locked acid nucleic */ private PatternComputationMethod lockedAcidMethod; /** * PatternComputationMethod tandemLockedAcidMethod : represents the model for consecutive locked acid nucleic */ private PatternComputationMethod tandemLockedAcidMethod; /** * PatternComputationMethod singleLockedAcidMethod : represents the model for single mismatch with locked acid nucleic */ private PatternComputationMethod lockedAcidMethodSingleMismatch; /** * PatternComputationMethod longBulgeLoopMethod : represents the model for long bulge loop */ private PatternComputationMethod longBulgeLoopMethod; /** * PatternComputationMethod longDanglingEndMethod : represents the model for long dangling end */ private PatternComputationMethod longDanglingEndMethod; /** * PatternComputationMethod cricksMethod : represents the model for crick's pair */ private PatternComputationMethod cricksMethod; /** * PatternComputationMethod singleBulgeLoopMethod : represents the model for single bulge loop */ private PatternComputationMethod singleBulgeLoopMethod; /** * PatternComputationMethod singleDanglingEndMethod : represents the model for single dangling end */ private PatternComputationMethod singleDanglingEndMethod; /** * PatternComputationMethod singleMismatchMethod : represents the model for single mismatch */ private PatternComputationMethod singleMismatchMethod; /** * PatternComputationMethod tandemMismatchMethod : represents the model for tandem mismatches */ private PatternComputationMethod tandemMismatchMethod; /** * PatternComputationMethod wobbleMethod : represents the model for GU base pair */ private PatternComputationMethod wobbleMethod; // MeltingComputationMethod interface implementation public ThermoResult computesThermodynamics() { OptionManagement.logMessage("\n Nearest-Neighbor method :"); analyzeSequence(); int pos1 = 0; int pos2 = 0; // computes the enthalpy and entropy when Na = 1M while (pos2 < this.environment.getSequences().getDuplexLength() - 1){ int [] positions = getPositionsPattern(pos1); pos1 = positions[0]; pos2 = positions[1]; PatternComputationMethod currentCalculMethod = getAppropriatePatternModel(positions); if (currentCalculMethod == null){ throw new NoExistingMethodException("\n There is no implemented method to compute the enthalpy and entropy of this segment " + environment.getSequences().getSequence(pos1, pos2) + "/" + environment.getSequences().getComplementary(pos1, pos2)); } ThermoResult newResult = currentCalculMethod.computeThermodynamics(this.environment.getSequences(), pos1, pos2, this.environment.getResult()); this.environment.setResult(newResult); pos1 = pos2 + 1; } double Tm = 0.0; boolean isASaltCorrectionNecessary = true; // computes the initiation enthalpy and entropy (there is no initiation enthalpy and entropy if the sequence is composed of CNG repeats) // computes the Tm(Na = 1M) if (this.CNGRepeatsMethod == null){ if (this.cricksMethod == null){ this.cricksMethod = initialiseMethod(OptionManagement.NNMethod, this.environment.getOptions().get(OptionManagement.NNMethod)); } CricksNNMethod initiationMethod = (CricksNNMethod)this.cricksMethod; ThermoResult resultinitiation = initiationMethod.computesHybridizationInitiation(this.environment); this.environment.setResult(resultinitiation); Tm = computesMeltingTemperature(this.environment); } else { int CNGRepeats = (this.environment.getSequences().getDuplexLength() - 2) / 3; if (CNGRepeats > 4){ Tm = computesHairpinTemperature(this.environment); isASaltCorrectionNecessary = false; } else{ Tm = computesMeltingTemperature(this.environment); } } this.environment.setResult(Tm); // if a salt correction is necessary, a temperature correction is applied if (isASaltCorrectionNecessary){ CorrectionMethod saltCorrection = register.getIonCorrectionMethod(this.environment); if (saltCorrection == null){ throw new NoExistingMethodException("\n There is no implemented ion correction method."); } this.environment.setResult(saltCorrection.correctMeltingResults(this.environment)); if (environment.getResult().getSaltIndependentEntropy() != 0){ double TmInverse = 1 / (this.environment.getResult().getTm() + 273.15) + this.environment.getResult().getSaltIndependentEntropy() / this.environment.getResult().getEnthalpy(); this.environment.setResult(1 / TmInverse - 273.15); } } return this.environment.getResult(); } public boolean isApplicable() { boolean isApplicable = true; if (Integer.parseInt(this.environment.getOptions().get(OptionManagement.threshold)) <= this.environment.getSequences().getDuplexLength()){ OptionManagement.logWarning("\n The Nearest Neighbor model is accurate for " + "shorter sequences. (length superior to 6 and inferior to" + this.environment.getOptions().get(OptionManagement.threshold) +")"); if (this.environment.getOptions().get(OptionManagement.globalMethod).equals("def")){ isApplicable = false; } } if (this.environment.getOptions().get(OptionManagement.selfComplementarity).equals("true") && Integer.parseInt(this.environment.getOptions().get(OptionManagement.factor)) != 1){ OptionManagement.logWarning("\n When the oligonucleotides are self-complementary, the correction factor F must be equal to 1."); isApplicable = false; } return isApplicable; } public void setUpVariables(HashMap options) { this.environment = new Environment(options); } public RegisterMethods getRegister() { return register; } // private methods /** * This method is called to determine the terminal position of a pattern (perfectly matching sequences or not perfectly matching sequences) * from the position pos1 in the duplex * @param pos1 : starting position of a pattern in the duplex. * @return int [] which contains the positions of the pattern in the duplex. ('pos1' is the starting position of the pattern in the duplex) */ private int [] getPositionsPattern(int pos1){ int position = pos1; if (pos1 == 0){ if(environment.getSequences().isCNGPattern(0, this.environment.getSequences().getSequence().length() - 1) && this.environment.isSelfComplementarity()){ int [] positions = {0, this.environment.getSequences().getDuplexLength() - 1}; return positions; } } if (environment.getSequences().getDuplex().get(pos1).isComplementaryBasePair()){ while (position < environment.getSequences().getDuplexLength() - 1){ int testPosition = position + 1; if (environment.getSequences().getDuplex().get(testPosition).isComplementaryBasePair()){ position ++; } else{ break; } } int [] positions = {pos1, position}; return positions; } else { SpecificAcidNames acidName = environment.getSequences().getModifiedAcidName(environment.getSequences().getDuplex().get(pos1)); if (environment.getSequences().getDuplex().get(pos1).isBasePairEqualTo("G", "U")){ while (position < environment.getSequences().getDuplexLength() - 1){ int testPosition = position + 1; if (environment.getSequences().getDuplex().get(testPosition).isBasePairEqualTo("G", "U")){ position ++; } else{ break; } } int [] positions = {pos1, position}; return positions; } else if (acidName == SpecificAcidNames.lockedNucleicAcid){ while (position < environment.getSequences().getDuplexLength() - 1){ int testPosition = position + 1; acidName = environment.getSequences().getModifiedAcidName(environment.getSequences().getDuplex().get(testPosition)); if (acidName == SpecificAcidNames.lockedNucleicAcid){ position ++; } else{ break; } } int [] positions = {pos1, position}; return positions; } else { while (position < environment.getSequences().getDuplexLength() - 1){ int testPosition = position + 1; if (environment.getSequences().getDuplex().get(testPosition).isBasePairEqualTo("G", "U") == false && environment.getSequences().getDuplex().get(testPosition).isComplementaryBasePair() == false){ position ++; } else{ break; } } int [] positions = {pos1, position}; return positions; } } } /** * defines which method is appropriate to compute the energy of the pattern at the positions 'positions' in the duplex. * @param positions : contains the positions of a pattern in the duplex * @return the appropriate PatternComputationMethod to compute the energy of the pattern at the positions 'positions' in the duplex. * If no appropriate PatternComputationMethod exists to compute the energy of the pattern at the positions 'positions' in the duplex, * it returns null. * If there is a terminal mismatch in the duplex, a SequenceException is thrown. * If a nucleic acid is unknown, a SequenceException is thrown. */ private PatternComputationMethod getAppropriatePatternModel(int [] positions){ if (positions[0] == 0 || positions[1] == environment.getSequences().getDuplexLength() - 1){ if (environment.getSequences().isCNGPattern(positions[0], positions[1]) && this.environment.isSelfComplementarity()){ if (this.CNGRepeatsMethod == null){ initialiseCNGRepeatsMethod(); } return this.CNGRepeatsMethod; } else if (environment.getSequences().isDanglingEnd(positions[0], positions[1])){ if (positions[1] - positions[0] + 1 == 1){ if (this.singleDanglingEndMethod == null){ initialiseSingleDanglingEndMethod(); } return this.singleDanglingEndMethod; } else if (positions[1] - positions[0] + 1 == 2){ if (this.doubleDanglingEndMethod == null){ initialiseDoubleDanglingEndMethod(); } return this.doubleDanglingEndMethod; } else if (positions[1] - positions[0] + 1 > 2){ if (this.longDanglingEndMethod == null){ initialiseLongDanglingEndMethod(); } return this.longDanglingEndMethod; } else { throw new SequenceException("\n We don't recognize the structure " + environment.getSequences().getSequence(positions[0], positions[1]) + "/" + environment.getSequences().getComplementary(positions[0], positions[1])); } } else if (environment.getSequences().isGUSequences(positions[0], positions[1])){ if (this.wobbleMethod == null){ initialiseWobbleMethod(); } return this.wobbleMethod; } else if (environment.getSequences().isMismatchPair(positions[0]) || environment.getSequences().isMismatchPair(positions[1])){ throw new NoExistingMethodException("\n No method for terminal mismatches has been implemented yet."); } } if (environment.getSequences().isPerfectMatchSequence(positions[0], positions[1])){ if (this.cricksMethod == null){ initialiseCrickMethod(); } return this.cricksMethod; } else if (environment.getSequences().isGUSequences(positions[0], positions[1])){ if (this.wobbleMethod == null){ initialiseWobbleMethod(); } return this.wobbleMethod; } else if (environment.getSequences().isMismatch(positions[0], positions[1])){ if (positions[1] - positions[0] + 1 == 1){ if (this.singleMismatchMethod == null){ initialiseSingleMismatchMethod(); } return this.singleMismatchMethod; } else if (positions[1] - positions[0] + 1 == 2 && this.environment.getSequences().isNoGapInSequence(positions[0], positions[1])){ if (this.tandemMismatchMethod == null){ initialiseTandemMismatchMethod(); } return this.tandemMismatchMethod; } else if (positions[1] - positions[0] + 1 >= 2){ if (this.internalLoopMethod == null){ initialiseInternalLoopMethod(); } return this.internalLoopMethod; } } else if (environment.getSequences().isBulgeLoop(positions[0], positions[1])){ if (positions[1] - positions[0] + 1 == 1){ if (this.singleBulgeLoopMethod == null){ initialiseSingleBulgeLoopMethod(); } return this.singleBulgeLoopMethod; } else if (positions[1] - positions[0] + 1 >= 2){ if (this.longBulgeLoopMethod == null){ initialiseLongBulgeLoopMethod(); } return this.longBulgeLoopMethod; } } else if (environment.getSequences().isRegisteredNucleicAcid(positions[0])){ SpecificAcidNames acidName = environment.getSequences().getModifiedAcidName(environment.getSequences().getDuplex().get(positions[0])); if (acidName != null){ switch (acidName) { case inosine: if (this.inosineMethod == null){ initialiseInosineMethod(); } return this.inosineMethod; case azobenzene: if (this.azobenzeneMethod == null){ initialiseAzobenzeneMethod(); } return this.azobenzeneMethod; case hydroxyadenine: if (this.hydroxyadenosineMethod == null){ initialiseHydroxyadenosineMethod(); } return this.hydroxyadenosineMethod; case lockedNucleicAcid: if (positions[1] - positions[0] + 1 == 1){ if (this.lockedAcidMethod == null){ initialiseLockedAcidMethod(); } return this.lockedAcidMethod; } // mismatch in locked nucleic acids else if (!environment.getSequences().getDuplex().get(positions[1]+1).isComplementaryLockedPair()){ if (this.lockedAcidMethodSingleMismatch == null){ initialiseLockedAcidSingleMismatchMethod(); } return this.lockedAcidMethodSingleMismatch; } else { if (this.tandemLockedAcidMethod == null){ initialiseTandemLockedAcidMethod(); } return this.tandemLockedAcidMethod; } default: throw new SequenceException("\n" + acidName + " is unknown."); } } } return null; } /** * initialises the crickMethod of NearestNeighborMode. */ private void initialiseCrickMethod(){ String optionName = OptionManagement.NNMethod; String methodName = this.environment.getOptions().get(optionName); this.cricksMethod = initialiseMethod(optionName, methodName); } /** * initialises the azobenzeneMethod of NearestNeighborMode. */ private void initialiseAzobenzeneMethod(){ String optionName = OptionManagement.azobenzeneMethod; String methodName = this.environment.getOptions().get(optionName); this.azobenzeneMethod = initialiseMethod(optionName, methodName); } /** * initialises the CNGRepeatsMethod of NearestNeighborMode. */ private void initialiseCNGRepeatsMethod(){ String optionName = OptionManagement.CNGMethod; String methodName = this.environment.getOptions().get(optionName); this.CNGRepeatsMethod = initialiseMethod(optionName, methodName); } /** * initialises the doubleDanglingEndMethod of NearestNeighborMode. */ private void initialiseDoubleDanglingEndMethod(){ String optionName = OptionManagement.doubleDanglingEndMethod; String methodName = this.environment.getOptions().get(optionName); this.doubleDanglingEndMethod = initialiseMethod(optionName, methodName); } /** * initialises the hydroxyadenosineMethod of NearestNeighborMode. */ private void initialiseHydroxyadenosineMethod(){ String optionName = OptionManagement.hydroxyadenineMethod; String methodName = this.environment.getOptions().get(optionName); this.hydroxyadenosineMethod = initialiseMethod(optionName, methodName); } /** * initialises the inosineMethod of NearestNeighborMode. */ private void initialiseInosineMethod(){ String optionName = OptionManagement.inosineMethod; String methodName = this.environment.getOptions().get(optionName); this.inosineMethod = initialiseMethod(optionName, methodName); } /** * initialises the internalLoopMethod of NearestNeighborMode. */ private void initialiseInternalLoopMethod(){ String optionName = OptionManagement.internalLoopMethod; String methodName = this.environment.getOptions().get(optionName); this.internalLoopMethod = initialiseMethod(optionName, methodName); } /** * initialises the lockedAcidMethod of NearestNeighborMode. */ private void initialiseLockedAcidMethod(){ String optionName = OptionManagement.lockedAcidMethod; String methodName = this.environment.getOptions().get(optionName); this.lockedAcidMethod = initialiseMethod(optionName, methodName); } /** * initialises the tandemLockedAcidMethod of NearestNeighborMode. */ private void initialiseTandemLockedAcidMethod(){ String optionName = OptionManagement.tandemLockedAcidMethod; String methodName = this.environment.getOptions().get(optionName); this.tandemLockedAcidMethod = initialiseMethod(optionName, methodName); } /** * initialises the lockedAcidSingleMismathMethod of NearestNeighborMode. */ private void initialiseLockedAcidSingleMismatchMethod(){ String optionName = OptionManagement.lockedAcidSingleMismatchMethod; String methodName = this.environment.getOptions().get(optionName); this.lockedAcidMethodSingleMismatch = initialiseMethod(optionName, methodName); } /** * initialises the longBulgeLoopMethod of NearestNeighborMode. */ private void initialiseLongBulgeLoopMethod(){ String optionName = OptionManagement.longBulgeLoopMethod; String methodName = this.environment.getOptions().get(optionName); this.longBulgeLoopMethod = initialiseMethod(optionName, methodName); } /** * initialises the longDanglingEndMethod of NearestNeighborMode. */ private void initialiseLongDanglingEndMethod(){ String optionName = OptionManagement.longDanglingEndMethod; String methodName = this.environment.getOptions().get(optionName); this.longDanglingEndMethod = initialiseMethod(optionName, methodName); } /** * initialises the singleBulgeLoopMethod of NearestNeighborMode. */ private void initialiseSingleBulgeLoopMethod(){ String optionName = OptionManagement.singleBulgeLoopMethod; String methodName = this.environment.getOptions().get(optionName); this.singleBulgeLoopMethod = initialiseMethod(optionName, methodName); } /** * initialises the singleDanglingEndMethod of NearestNeighborMode. */ private void initialiseSingleDanglingEndMethod(){ String optionName = OptionManagement.singleDanglingEndMethod; String methodName = this.environment.getOptions().get(optionName); this.singleDanglingEndMethod = initialiseMethod(optionName, methodName); } /** * initialises the singleMismatchMethod of NearestNeighborMode. */ private void initialiseSingleMismatchMethod(){ String optionName = OptionManagement.singleMismatchMethod; String methodName = this.environment.getOptions().get(optionName); this.singleMismatchMethod = initialiseMethod(optionName, methodName); } /** * initialises the tandemMismatchMethod of NearestNeighborMode. */ private void initialiseTandemMismatchMethod(){ String optionName = OptionManagement.tandemMismatchMethod; String methodName = this.environment.getOptions().get(optionName); this.tandemMismatchMethod = initialiseMethod(optionName, methodName); } /** * initialises the wobbleMethod of NearestNeighborMode. */ private void initialiseWobbleMethod(){ String optionName = OptionManagement.wobbleBaseMethod; String methodName = this.environment.getOptions().get(optionName); this.wobbleMethod = initialiseMethod(optionName, methodName); } /** * initialises the PatternComputationMethod which represents the model 'methodName' entered * with the option 'optionName' * @param optionName : option name * @param methodName : method or model name * @return the initialised PatternComputationMethod. */ private PatternComputationMethod initialiseMethod(String optionName, String methodName){ PatternComputationMethod necessaryMethod = register.getPatternComputationMethod(optionName, methodName); if (necessaryMethod != null){ necessaryMethod.initialiseFileName(methodName); necessaryMethod.loadData(environment.getOptions()); } else { throw new NoExistingMethodException("one or more method(s) is(are) missing to compute the melting" + "temperature."); } return necessaryMethod; } /** * to check if all the necessary methods and models to compute the enthalpy, entropy and melting temperature of the duplex * are applicable. * @return true if all the necessary methods and models to compute the enthalpy, entropy and melting temperature of the duplex * are applicable. * If one necessary method or model doesn't exist, a NoExistingMethodException is thrown */ private boolean checkIfMethodsAreApplicable(){ int pos1 = 0; int pos2 = 0; boolean isApplicableMethod = true; while (pos2 + 1 <= environment.getSequences().getDuplexLength() - 1){ int [] positions = getPositionsPattern(pos1); pos1 = positions[0]; pos2 = positions[1]; PatternComputationMethod necessaryMethod = getAppropriatePatternModel(positions); if (necessaryMethod == null){ throw new NoExistingMethodException("\n We don't have a method to compute the energy for the positions from " + pos1 + " to " + pos2 ); } if (necessaryMethod.isApplicable(this.environment, pos1, pos2) == false){ OptionManagement.logWarning("\n We cannot comput the melting temperature, the method to compute the structure from" + pos1 + " to " + pos2 + " is not applicable with the chosen options."); isApplicableMethod = false; } pos1 = pos2 + 1; } return isApplicableMethod; } /** * analyses the sequences. Check all the necessary methods and models to compute the enthalpy, entropy and melting temperature of the duplex * are applicable. * If one of the methods or models is not applicable, a MethodNotApplicableException is thrown. */ private void analyzeSequence(){ if (checkIfMethodsAreApplicable() == false){ throw new MethodNotApplicableException("\n We cannot compute the melting because one method is not applicable. Check the sequences."); } } // public static methods /** * computes the melting temperature of a hairpin loop (when there is more than 4 CNG repeats in a sequence) * @param environment * @return double melting temperature of a hairpin loop for the Environment 'environment'. */ public static double computesHairpinTemperature(Environment environment){ double Tm = environment.getResult().getEnthalpy() / environment.getResult().getEntropy() - 273.15; OptionManagement.logMessage("\n Melting temperature : Tm = delta H / delta - 273.15"); return Tm; } /** * computes the melting temperature for for the Environment 'environment'. * @param environment * @return double melting temperature for for the Environment 'environment'. */ public static double computesMeltingTemperature(Environment environment){ double Tm = environment.getResult().getEnthalpy() / (environment.getResult().getEntropy() + 1.99 * Math.log( environment.getNucleotides() / environment.getFactor() )) - 273.15; OptionManagement.logMessage("\n Melting temperature : Tm = delta H / (delta S + 1.99 x ln([nucleotides] / F)) - 273.15"); return Tm; } } MELTING5.2.0/src/melting/DataCollect.java0000644000175000017500000005511112371207646017333 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting; import java.util.HashMap; import melting.sequences.NucleotidSequences; /** * This class is useful to extract the different thermodynamic parameters from the HashMap which contains them. */ public class DataCollect { // Instance variables /** * HashMap data : contains the set of thermodynamic parameters values. */ private HashMap data = new HashMap(); // public methods /** * This method is called to get the data of DataCollect. * @return the data HashMap of DataCollect which contains the thermodynamic parameters. */ public HashMap getData() { return data; } /** * add all of the mappings from the specified HashMap to the data of DataCollect. * @param parameters : contains the new mappings to add to the data * of DataCollect. */ public void addData(HashMap parameters) { this.data.putAll(parameters); } // => methods to extract the thermodynamic parameters for different crick's pair models /** * to get the Thermodynamics containing the parameters for the specified type of terminal base pair. * @param type : type of the terminal base pair. * @return Thermodynamics object containing the parameters for the specified type of terminal base pair. */ public Thermodynamics getTerminal(String type){ Thermodynamics s = data.get("terminal" + type); return s; } /** * to get the Thermodynamics containing the parameters for the crick's pair composed of the String seq1 and the String seq2. * @param seq1 : nucleic acids from the sequence (5'3') in the Crick's pair. * @param seq2 : nucleic acids from the complementary sequence (3'5') in the Crick's pair. * @return Thermodynamics object containing the parameters for the crick's pair composed of the String seq1 and the String seq2. */ public Thermodynamics getNNvalue(String seq1, String seq2){ Thermodynamics s = data.get("neighbor"+seq1+"/"+seq2); if (s == null){ s = data.get("neighbor"+getSymetricSequencePairs(seq1, seq2)); } return s; } /** * to get the Thermodynamics object containing the parameters for the hybridization initiation. * @return Thermodynamics object containing the parameters for the hybridization initiation. */ public Thermodynamics getInitiation(){ Thermodynamics s = data.get("initiation"); return s; } /** * to get the Thermodynamics object containing the parameters for the initiation with the specified type of initiation. * @param type : type of initiation * @return Thermodynamics object containing the parameters for the initiation with the specified type of initiation. */ public Thermodynamics getInitiation(String type){ Thermodynamics s = data.get("initiation" + type); return s; } /** * to get the Thermodynamics object containing the parameters for the symmetry correction. * @return Thermodynamics object containing the parameters for the symmetry correction. */ public Thermodynamics getsymmetry(){ Thermodynamics s = data.get("symmetry"); return s; } // => methods to extract the thermodynamic parameters for different specific acid models. (modified nucleic acids) /** * to get the Thermodynamics object containing the parameters for the crick's pair composed of the String seq1 and the String seq2 with * one of the sequences containing a specific nucleic acid. * @param seq1 : sequence (5'3'). * @param seq2 : complementary sequence (3'5'). * @return Thermodynamics object containing the parameters for the crick's pair composed of the String seq1 and the String seq2 with * one of the sequences containing a specific nucleic acid. */ public Thermodynamics getModifiedvalue(String seq1, String seq2){ Thermodynamics s = data.get("modified"+seq1+"/"+seq2); if (s == null){ s = data.get("modified"+getSymetricSequencePairs(seq1, seq2)); } return s; } /** * to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a specific * nucleic acid and a dangling end. * @param seq1 : sequence (5'3'). * @param seq2 : complementary sequence (3'5'). * @param sens : sens of the dangling end * @return Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a specific * nucleic acid and a dangling end. */ public Thermodynamics getModifiedvalue(String seq1, String seq2, String sens){ Thermodynamics s = data.get("modified"+seq1+"/"+seq2+"sens"+sens); if (s == null){ s = data.get("modified"+getSymetricSequencePairs(seq1, seq2)+"sens"+sens); } return s; } /** * to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing an * azobenzene ("X_C" or "X_T"). * @param seq1 : sequence (5'3'). * @param seq2 : complementary sequence (3'5'). * @return Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing an * azobenzene ("X_C" or "X_T"). */ public Thermodynamics getAzobenzeneValue(String seq1, String seq2){ String typeBase = ""; if (seq1.contains("X_T") || seq2.contains("X_T")){ typeBase = "trans"; } else if (seq1.contains("X_C") || seq2.contains("X_C")){ typeBase = "cys"; } String [] sequences = NucleotidSequences.decodeSequences(seq1, seq2); Thermodynamics s = data.get("modified"+ typeBase + sequences[0]+"/"+sequences[1]); if (s == null){ s = data.get("modified"+ typeBase + getSymetricAzobenzeneSequencePairs(sequences[0], sequences[1])); } return s; } /** * to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a * locked nucleic acid ("AL", "TL", "GL" or "CL"). * @param seq1 : sequence (5'3'). * @param seq2 : complementary sequence (3'5'). * @return Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a * locked nucleic acid ("AL", "TL", "GL" or "CL"). */ public Thermodynamics getLockedAcidValue(String seq1, String seq2){ String [] sequences = NucleotidSequences.decodeSequences(seq1, seq2); Thermodynamics s = data.get("modified"+sequences[0]+"/"+sequences[1]); if (s == null){ s = data.get("modified"+getSymetricLockedSequencePairs(sequences[0], sequences[1])); } return s; } /** * to get the Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a * hydroxyadenine ("A*"). * @param seq1 : sequence (5'3'). * @param seq2 : complementary sequence (3'5'). * @return Thermodynamics object containing the parameters for the String seq1 and the String seq2 with one of the sequences containing a * hydroxyadenine ("A*"). */ public Thermodynamics getHydroxyadenosineValue(String seq1, String seq2){ String sens = NucleotidSequences.getDanglingSens(seq1, seq2); String [] sequences = NucleotidSequences.decodeSequences(seq1, seq2); if (sens == null){ Thermodynamics s = data.get("modified"+sequences[0]+"/"+sequences[1]); if (s == null){ s = data.get("modified"+getSymetricHydroxyadenineSequencePairs(sequences[0], sequences[1])); } return s; } else { Thermodynamics s = getModifiedvalue(sequences[0], sequences[1], sens); return s; } } // => methods to extract the thermodynamic parameters for the dangling end models. (single, second and long dangling ends) /** * to get the Thermodynamics object containing the parameters for the dangling end present in the duplex * composed of seq1 and seq2 with the specified sens. * @param seq1 : sequence (5'3'). * @param seq2 : complementary sequence (3'5'). * @param sens : sens of the dangling end * @return Thermodynamics object containing the parameters for the dangling end present in the duplex * composed of seq1 and seq2 with the specified sens. */ public Thermodynamics getSecondDanglingValue(String seq1, String seq2, String sens){ seq1 = seq1.replaceAll("-", ""); seq2 = seq2.replaceAll("-", ""); Thermodynamics s = data.get("dangling"+seq1+"/"+seq2+"sens"+sens); if (s == null){ s = data.get("dangling"+getSymetricSequencePairs(seq1, seq2)+"sens"+sens); } return s; } /** * to get the Thermodynamics object containing the parameters for the dangling end present in the duplex * composed of seq1 and seq2. * @param seq1 : sequence (5'3'). * @param seq2 : complementary sequence (3'5'). * @return Thermodynamics object containing the parameters for the dangling end present in the duplex * composed of seq1 and seq2. */ public Thermodynamics getDanglingValue(String seq1, String seq2){ String sens = NucleotidSequences.getDanglingSens(seq1, seq2); seq1 = seq1.replaceAll("-", ""); seq2 = seq2.replaceAll("-", ""); Thermodynamics s = data.get("dangling"+seq1+"/"+seq2+"sens"+sens); if (s == null){ s = data.get("dangling"+getSymetricSequencePairs(seq1, seq2)+"sens"+sens); } return s; } // => methods to extract the thermodynamic parameters for the mismatch models. (single mismatch, tandem mismatches, internal loops) /** * to get the Thermodynamics object containing the parameters for the mismatch(es) present in the duplex * composed of seq1 and seq2. * @param seq1 : sequence (5'3'). * @param seq2 : complementary sequence (3'5'). * @return Thermodynamics object containing the parameters for the mismatch(es) present in the duplex * composed of seq1 and seq2. */ public Thermodynamics getMismatchValue(String seq1, String seq2){ Thermodynamics s = data.get("mismatch"+seq1+"/"+seq2); if (s == null){ s = data.get("mismatch"+getSymetricSequencePairs(seq1, seq2)); } return s; } /** * to get the Thermodynamics object containing the parameters for an internal loop with a specified size. * @param size : size of the internal loop. * @return Thermodynamics object containing the parameters for an internal loop with a specified size */ public Thermodynamics getInternalLoopValue(String size){ Thermodynamics s = data.get("mismatch"+"size"+size); return s; } /** * to get the Thermodynamics object containing the parameters for the initiation of an internal loop with a specified size. * @param size : size of the internal loop. * @return Thermodynamics object containing the parameters for the initiation of an internal loop with a specified size */ public Thermodynamics getInitiationLoopValue(String size){ Thermodynamics s = data.get("mismatch"+"initiation"+"size"+size); return s; } /** * to get the Thermodynamics object containing the parameters for the initiation of an internal loop. * @return Thermodynamics object containing the parameters for the initiation of an internal loop */ public Thermodynamics getInitiationLoopValue(){ Thermodynamics s = data.get("mismatch"+"initiation"); return s; } /** * to get the Thermodynamics object containing the parameters for the mismatching base pair (base1, base2). * @param base1 : from the sequence (5'3') * @param base2 : from the complementary sequence (3'5') * @return Thermodynamics object containing the parameters for the mismatching base pair (base1, base2). */ public Thermodynamics getMismatchParameterValue(String base1, String base2){ Thermodynamics s = data.get("parameters"+base1+"/"+base2); if (s == null){ s = data.get("parameters"+getSymetricSequencePairs(base1, base2)); } return s; } /** * to get the Thermodynamics object containing the parameters for the base pair (base1, base2) next to the mismatching base pair. * @param base1 : from the sequence (5'3') * @param base2 : from the complementary sequence (3'5') * @return Thermodynamics object containing the parameters for the base pair (base1, base2) next to the mismatching base pair. */ public Thermodynamics getClosureValue(String base1, String base2){ Thermodynamics s = data.get("closure"+"per_"+base1 + "/" + base2); return s; } /** * to get the Thermodynamics object containing the parameters for the the duplex composed of seq1 and seq2 with the * specified type of closing base pairs. * @param seq1 : from the sequence (5'3') * @param seq2 : from the complementary sequence (3'5') * @param closing : type of the base pair next to the mismatching base pair.. * @return Thermodynamics object containing the parameters for the the duplex composed of seq1 and seq2 with the * specified type of closing base pairs. */ public Thermodynamics getMismatchValue(String seq1, String seq2, String closing){ Thermodynamics s = data.get("mismatch" + seq1+"/"+seq2 + "close" + closing); if (s == null){ s = data.get("mismatch"+getSymetricSequencePairs(seq1, seq2) + "close" + closing); } return s; } /** * to get the Thermodynamics object containing the parameters for the penalty of type 'type'. * @param type : type of the penalty * @return Thermodynamics object containing the penalty of type 'type'. */ public Thermodynamics getPenalty(String type){ Thermodynamics s = data.get("penalty" + type); return s; } /** * to get the Thermodynamics object containing the parameters for the internal loop asymmetry. * @return Thermodynamics object containing the parameters for the internal loop asymmetry. */ public Thermodynamics getAsymmetry(){ Thermodynamics s = data.get("asymetry"); return s; } /** * to get the Thermodynamics object containing the parameters for the first non canonical pair in the internal loop. * @param seq1 : from the sequence (5'3') * @param seq2 : from the complementary sequence (3'5') * @param loop : type of internal loop. * @return Thermodynamics object containing the parameters for the first non canonical pair in the internal loop. */ public Thermodynamics getFirstMismatch(String seq1, String seq2, String loop){ Thermodynamics s = data.get("mismatch"+"first_non_canonical_pair"+"loop"+loop+seq1+"/"+seq2); if (s == null){ s = data.get("mismatch"+"first_non_canonical_pair"+"loop"+loop+getSymetricSequencePairs(seq1, seq2)); } return s; } // => methods to extract the thermodynamic parameters for the hairpin loop models. (not implemented yet) /** * to get the Thermodynamics object containing the parameters for a Hairpin loop of size 'size'. * @param size : size of the hairpin loop. * @return Thermodynamics object containing the parameters for a Hairpin loop of size 'size'. */ public Thermodynamics getHairpinLoopvalue(String size){ Thermodynamics s = data.get("hairpin"+size); return s; } /** * to get the Thermodynamics object containing the parameters for a Hairpin loop 'seqLoop' preceded * by the base 'base1' and followed by the base 'lastBase'. * @param base1 : base preceding the hairpin loop. (from the sequence (5'3')) * @param lastBase : base following the hairpin loop. (from the sequence (5'3')) * @param seqLoop : hairpin loop sequence. * @param type : type of hairpin loop * @return Thermodynamics object containing the parameters for a Hairpin loop 'seqLoop' preceded * by the base 'base1' and followed by the base 'lastBase'. */ public Thermodynamics getBonus(String base1, String lastBase, String seqLoop, String type){ Thermodynamics s = data.get("bonus"+type+base1+seqLoop+"/"+lastBase); if (s == null){ s = data.get("bonus"+type+lastBase+NucleotidSequences.getInversedSequence(seqLoop)+"/"+base1); } return s; } /** * to get the Thermodynamics object containing the parameters for a penalty of type 'type' * for the specified parameter. * @param type : type of penalty * @param parameter * @return Thermodynamics object containing the parameters for a penalty of type 'type' * for the specified parameter. */ public Thermodynamics getPenalty(String type, String parameter){ Thermodynamics s = data.get("penalty"+type+"parameter"+parameter); return s; } /** * to get the Thermodynamics object containing the parameters for the terminal mismatching base pair (seq1, seq2) * of a hairpin loop. * @param seq1 : (5'3') orientation * @param seq2 : (3'5') orientation * @return Thermodynamics object containing the parameters for the terminal mismatching base pair (seq1, seq2) * of a hairpin loop. */ public Thermodynamics getTerminalMismatchvalue(String seq1, String seq2){ Thermodynamics s = data.get("hairpin"+"terminal_mismatch"+seq1+"/"+seq2); if (s == null){ s = data.get("hairpin"+"terminal_mismatch"+getSymetricSequencePairs(seq1, seq2)); } return s; } // => methods to extract the thermodynamic parameters for the CNG models. /** * to get the Thermodynamics object containing the parameters for the CNG pattern 'seq1'. 'repeats' * is the number of CNG repeats in the sequence. * @param repeats : number of CNG repeats in the sequence. * @param seq1 : CNG pattern (5'3') * @return Thermodynamics object containing the parameters for the CNG pattern 'seq1'. */ public Thermodynamics getCNGvalue(String repeats, String seq1){ Thermodynamics s = data.get("CNG"+"repeats"+repeats+seq1); return s; } // => methods to extract the thermodynamic parameters for the bulge loop models. (single and long bulge loops) /** * to get the Thermodynamics object containing the parameters for the single bulge (seq1, seq2). * @param seq1 : from the sequence (5'3') * @param seq2 : from the complementary sequence (3'5') * @return Thermodynamics object containing the parameters for the single bulge (seq1, seq2). */ public Thermodynamics getSingleBulgeLoopvalue(String seq1, String seq2){ String sequence1 =seq1.replace("-", ""); String sequence2 =seq2.replace("-", ""); Thermodynamics s = data.get("bulge"+sequence1+"/"+sequence2); if (s == null){ s = data.get("bulge"+getSymetricSequencePairs(sequence1, sequence2)); } return s; } /** * to get the Thermodynamics object containing the parameters for a bulge loop of size 'size'. * @param size : size of the bulge loop * @return Thermodynamics object containing the parameters for a bulge loop of size 'size'. */ public Thermodynamics getBulgeLoopvalue(String size){ Thermodynamics s = data.get("bulge"+"size"+size); return s; } /** * to get the Thermodynamics object containing the parameters for the initiation of a bulge loop of size 'size'. * @param size : size of the bulge loop * @return Thermodynamics object containing the parameters for the initiation of a bulge loop of size 'size'. */ public Thermodynamics getInitiationBulgevalue(String size){ Thermodynamics s = data.get("bulge"+"initiation"+"size"+size); return s; } // private methods /** * builds the symmetric duplex (5'3' orientation) from the String seq1 and seq2 * @param seq1 : a sequence (5'3') * @param seq2 : a complementary sequence (3'5') * @return String symmetric duplex (5'3' orientation). * Ex : * seq1 = "AC" (5'3') * seq2 = "TG" (3'5') * symmetric duplex => "GT/CA" (5'3' orientation) with 5'"GT"3' and 3'"CA"5' */ private String getSymetricSequencePairs(String seq1, String seq2){ String newSeq1 = NucleotidSequences.getInversedSequence(seq1); String newSeq2 = NucleotidSequences.getInversedSequence(seq2); return newSeq2+"/"+ newSeq1; } /** * builds the symmetric duplex (5'3' orientation) from the String seq1 and seq2 with one of * the sequences containing an azobenzene ("X_C" or "X_T") * @param seq1 : a sequence (5'3') * @param seq2 : a complementary sequence (3'5') * @return String symmetric duplex (5'3' orientation) containing the azobenzene. */ private String getSymetricAzobenzeneSequencePairs(String seq1, String seq2){ String newSeq1 = NucleotidSequences.getInversedSequence(seq1); String newSeq2 = NucleotidSequences.getInversedSequence(seq2); String sequence1 = newSeq1.replace("C_X", "X_C"); sequence1 = newSeq1.replace("T_X", "X_T"); String sequence2 = newSeq2.replace("C_X", "X_C"); sequence2 = newSeq2.replace("T_X", "X_T"); return sequence2+"/"+ sequence1; } /** * builds the symmetric duplex (5'3' orientation) from the String seq1 and seq2 with one of * the sequences containing a locked nucleic acid ("AL", "TL", "GL", "CL" or "UL") * @param seq1 : a sequence (5'3') * @param seq2 : a complementary sequence (3'5') * @return String symmetric duplex (5'3' orientation) containing the locked nucleic acid. */ private String getSymetricLockedSequencePairs(String seq1, String seq2){ String newSeq1 = NucleotidSequences.getInversedSequence(seq1); String newSeq2 = NucleotidSequences.getInversedSequence(seq2); String base; String sequence1 = newSeq1; String sequence2 = newSeq2; if (newSeq1.contains("L")){ base = newSeq1.substring(1, 2); sequence1 = newSeq1.replace("L" + base, base + "L"); } else if(newSeq2.contains("L")){ base = newSeq2.substring(1, 2); sequence2 = newSeq2.replace("L" + base, base + "L"); } return sequence2+"/"+ sequence1; } /** * builds the symmetric duplex (5'3' orientation) from the String seq1 and seq2 with one of * the sequences containing a hydroxyadenine ("A*") * @param seq1 : a sequence (5'3') * @param seq2 : a complementary sequence (3'5') * @return String symmetric duplex (5'3' orientation) containing a hydroxyadenine. */ private String getSymetricHydroxyadenineSequencePairs(String seq1, String seq2){ String newSeq1 = NucleotidSequences.getInversedSequence(seq1); String newSeq2 = NucleotidSequences.getInversedSequence(seq2); String sequence1 = newSeq1.replace("*A", "A*"); String sequence2 = newSeq2.replace("*A", "A*"); return sequence2+"/"+ sequence1; } } MELTING5.2.0/src/melting/correctionMethods/0000755000175000017500000000000012371207646020001 5ustar marinemarineMELTING5.2.0/src/melting/correctionMethods/DNADMSOCorrections.java0000644000175000017500000000402612371207646024146 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.correctionMethods; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; /** * This class represents the DMSO correction. It implements the CorrectionMethod interface. */ public abstract class DNADMSOCorrections implements CorrectionMethod{ // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The current DMSO corrections are established for DNA duplexes."); } return true; } public ThermoResult correctMeltingResult(Environment environment, double parameter) { double Tm = environment.getResult().getTm() - parameter * environment.getDMSO(); OptionManagement.logWarning("\n The current DMSO corrections has not been tested with experimenta values."); environment.setResult(Tm); return environment.getResult(); } } MELTING5.2.0/src/melting/correctionMethods/EntropyCorrection.java0000644000175000017500000000412312371207646024334 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.correctionMethods; import melting.Environment; import melting.ThermoResult; import melting.methodInterfaces.CorrectionMethod; import melting.nearestNeighborModel.NearestNeighborMode; /** * This class represents a specific type of ion correction which corrects the entropy value. It implements * the CorrectionMethod interface. */ public abstract class EntropyCorrection implements CorrectionMethod{ // CorrectionMethod interface implementation public ThermoResult correctMeltingResults(Environment environment) { double entropy = correctEntropy(environment); environment.addResult(0, entropy); double Tm = NearestNeighborMode.computesMeltingTemperature(environment); environment.setResult(Tm); return environment.getResult(); } public boolean isApplicable(Environment environment){ return true; } // protected method /** * corrects the computed entropy (delta S (Na = 1M)). * @param environment * @return double : corrected entropy; */ protected double correctEntropy(Environment environment){ return 0; } } MELTING5.2.0/src/melting/BatchMain.java0000644000175000017500000001304612371207646017003 0ustar marinemarinepackage melting; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.MeltingComputationMethod; import melting.nearestNeighborModel.NearestNeighborMode; import java.io.*; import java.text.NumberFormat; import java.util.Arrays; public class BatchMain { public static void main(String[] args) { /** * normal options * * unnamed optional arg 1 is the filename to read sequences from * * output is written in csv format sequences DeltaH DeltaS Tm (deg C) */ if (args.length < 1) { System.err.print("Usage: melting-batch [OPTIONS] sequencefile"); System.exit(1); } else { // remove file from list of options, pass options to // optionManager.isMeltingInformationOption(args) String[] commonArgs = Arrays.copyOfRange(args, 0, args.length - 1); String filename = args[args.length - 1]; InputStream is = null; OutputStream os = null; try { is = new FileInputStream(filename); os = new FileOutputStream(filename+".results.csv"); System.out.println("Results will be written to "+filename+".results.csv"); readFile(is, os, commonArgs); } catch (FileNotFoundException e) { System.err.print("File " + filename + " could not be opened"); } catch (IOException e) { System.err.print("Error reading file " + filename); } finally { if (is != null) { try { is.close(); } catch (IOException e) { } } if (os != null) { try { os.close(); } catch (IOException e) { } } } } } public static void readFile(InputStream is, OutputStream os, String[] defaultArgs) throws IOException { BufferedReader bis = new BufferedReader(new InputStreamReader(is)); String line = null; do { line = bis.readLine(); String[] newArgs = (line != null)?line.split("[ \t]+"):new String[0]; if (newArgs.length == 1) { // sequence is alone, prefix with -S String[] newNewArgs = new String[2]; newNewArgs[0] = "-S"; newNewArgs[1] = newArgs[0]; newArgs = newNewArgs; } else if (newArgs.length == 2) { // 2nd arg must be the complementary sequence String[] newNewArgs = new String[4]; newNewArgs[0] = "-S"; newNewArgs[1] = newArgs[0]; newNewArgs[2] = "-C"; newNewArgs[3] = newArgs[1]; newArgs = newNewArgs; } else if (newArgs.length == 0) { // skip empty lines newArgs = null; } else { System.err.print("Invalid line [" + line + "]"); newArgs = null; } if (newArgs != null) { String[] completeArgs = new String[defaultArgs.length + newArgs.length]; int i = 0; for (String arg : defaultArgs) { completeArgs[i++] = arg; } for (String arg : newArgs) { completeArgs[i++] = arg; } runMelting(os, completeArgs); } } while (line != null); } public static void runMelting(OutputStream os, String[] args) { try { OptionManagement manager = new OptionManagement(); Environment environment = manager.createEnvironment(args); RegisterMethods register = new RegisterMethods(); MeltingComputationMethod calculMethod = register .getMeltingComputationMethod(environment.getOptions()); ThermoResult results = calculMethod.computesThermodynamics(); environment.setResult(results); results = calculMethod.getRegister() .computeOtherMeltingCorrections(environment); environment.setResult(results); displaysMeltingResults(os, environment, environment.getResult(), calculMethod); } catch (Exception e) { OptionManagement.logError(e.getMessage()); } } private static void displaysMeltingResults(OutputStream os, Environment environment, ThermoResult results, MeltingComputationMethod calculMethod) throws IOException { OutputStreamWriter osw = new OutputStreamWriter(os); displayColumnHeaders(osw, calculMethod); NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); double enthalpy = results.getEnthalpy(); double entropy = results.getEntropy(); if (calculMethod instanceof NearestNeighborMode) { osw.write(environment .getSequences().getSequence() + "\t" + environment.getSequences().getComplementary() + "\t" + format.format(results.getEnergyValueInJ(enthalpy)) + "\t" + format.format(results.getEnergyValueInJ(entropy)) + "\t" + format.format(results.getTm()) + System.getProperty("line.separator")); } else { osw.write( environment.getSequences().getSequence() + "\t" + environment.getSequences().getComplementary() + "\t" + format.format(results.getTm())+System.getProperty("line.separator")); } osw.flush(); } private static boolean areHeadersDisplayed = false; private static void displayColumnHeaders(OutputStreamWriter osw, MeltingComputationMethod calculMethod) throws IOException { if (!areHeadersDisplayed) { if (calculMethod instanceof NearestNeighborMode) { osw.write( "Sequence\tComplementary\tDeltaH\tDeltaS\tTm (deg C)"+System.getProperty("line.separator")); } else { osw.write( "Sequence\tComplementary\tTm (deg C)"+System.getProperty("line.separator")); } areHeadersDisplayed = true; osw.flush(); } } } MELTING5.2.0/src/melting/CompatibleMain.java0000644000175000017500000002762412371207646020050 0ustar marinemarinepackage melting; import java.util.ArrayList; import java.util.Calendar; import java.util.HashMap; import java.util.Locale; import java.io.*; import melting.configuration.OptionManagement; import melting.exceptions.OptionSyntaxError; public class CompatibleMain { private static HashMap indexModelNames = new HashMap(); private static HashMap modelhybridizationType = new HashMap(); private static ArrayList unchangedOptions = new ArrayList(); private static ArrayList precedentOptionsList = new ArrayList(); private static void initialiseIndexModelNames(){ indexModelNames.put("all97a.nn", "all97"); indexModelNames.put("bre86a.nn", "bre86"); indexModelNames.put("san96a.nn", "san96"); indexModelNames.put("sug96a.nn", "sug96"); indexModelNames.put("san04a.nn", "san04"); indexModelNames.put("fre86a.nn", "fre86"); indexModelNames.put("xia98a.nn", "xia98"); indexModelNames.put("sug95a.nn", "sug95"); indexModelNames.put("san05a.nn", "san05"); indexModelNames.put("bre07a.nn", "zno07"); indexModelNames.put("dnadnade.nn", "bom00"); indexModelNames.put("dnadnamm.nn", "allsanpey"); indexModelNames.put("wet91a", "wet91"); indexModelNames.put("san96a", "san96"); indexModelNames.put("san98a", "san04"); } private static void initialiseModelHybridizationType(){ modelhybridizationType.put("all97", "dnadna"); modelhybridizationType.put("bre86", "dnadna"); modelhybridizationType.put("san96", "dnadna"); modelhybridizationType.put("sug96", "dnadna"); modelhybridizationType.put("san04", "dnadna"); modelhybridizationType.put("fre86", "rnarna"); modelhybridizationType.put("xia98", "rnarna"); modelhybridizationType.put("sug95", "dnarna"); } private static void initialiseUnchangedOptions(){ unchangedOptions.add("-C"); unchangedOptions.add("-F"); unchangedOptions.add("-h"); unchangedOptions.add("-H"); unchangedOptions.add("-L"); unchangedOptions.add("-P"); unchangedOptions.add("-p"); unchangedOptions.add("-S"); unchangedOptions.add("-T"); unchangedOptions.add("-V"); } private static void initialisePrecedentOptionsList(){ precedentOptionsList.add("-h"); precedentOptionsList.add("-L"); precedentOptionsList.add("-p"); precedentOptionsList.add("-V"); precedentOptionsList.add("-C"); precedentOptionsList.add("-F"); precedentOptionsList.add("-H"); precedentOptionsList.add("-P"); precedentOptionsList.add("-S"); precedentOptionsList.add("-T"); precedentOptionsList.add("-v"); precedentOptionsList.add("-A"); precedentOptionsList.add("-D"); precedentOptionsList.add("-M"); precedentOptionsList.add("-x"); precedentOptionsList.add("-i"); precedentOptionsList.add("-K"); precedentOptionsList.add("-N"); precedentOptionsList.add("-k"); precedentOptionsList.add("-t"); precedentOptionsList.add("-G"); } private static boolean isNecessaryToConvert(String name){ if (indexModelNames.containsKey(name)){ return true; } return false; } private static String convertModelName(String name){ String newName = name; if (isNecessaryToConvert(name)){ newName = indexModelNames.get(name); } return newName; } private static boolean isMissingOptionValue(String option){ if (option.length() <= 2){ return true; } return false; } private static StringBuffer convertFileNameOptions(String [] args, StringBuffer convertedArgs){ for (int i = 0; i < args.length; i++){ char oldOption = args[i].charAt(1); String newName; switch (oldOption) { case 'A': if (isMissingOptionValue(args[i])){ throw new OptionSyntaxError("The option -A (not encouraged to use) needs a file name (filea.nn) or a model name. See the documentation of MELTING 4.3 or use the option " + OptionManagement.NNMethod + " of MELTING 5."); } else{ newName = convertModelName(args[i].substring(2)); convertedArgs.append(" " + OptionManagement.NNMethod + " " + newName); if (modelhybridizationType.containsKey(newName)){ convertedArgs.append(" " + OptionManagement.hybridization + " " + modelhybridizationType.get(newName)); } else { convertedArgs.append(" " + OptionManagement.hybridization + " " + " dnadna"); } } break; case 'D': if (isMissingOptionValue(args[i])){ throw new OptionSyntaxError("The option -D (not encouraged to use) needs a file name (dnadnade.nn) or a model name. See the documentation of MELTING 4.3 or use the option " + OptionManagement.singleDanglingEndMethod + " of MELTING 5."); } else{ newName = convertModelName(args[i].substring(2)); convertedArgs.append(" " + OptionManagement.singleDanglingEndMethod + " " + newName); } break; case 'i': if (isMissingOptionValue(args[i])){ throw new OptionSyntaxError("The option -i (not encouraged to use) needs a file name (filea.nn) or a model name. See the documentation of MELTING 4.3 or use the option " + OptionManagement.inosineMethod + " of MELTING 5."); } else{ newName = convertModelName(args[i].substring(2)); convertedArgs.append(" " + OptionManagement.inosineMethod + " " + newName); } break; case 'M': if (isMissingOptionValue(args[i])){ throw new OptionSyntaxError("The option -M (not encouraged to use) needs a file name (dnadnamm.nn) or a model name. See the documentation of MELTING 4.3 or use the option " + OptionManagement.singleMismatchMethod + " of MELTING 5."); } else{ newName = convertModelName(args[i].substring(2)); convertedArgs.append(" " + OptionManagement.singleMismatchMethod + " " + newName); } break; case 'K': if (isMissingOptionValue(args[i])){ throw new OptionSyntaxError("The option -K (not encouraged to use) needs a correction name. See the documentation of MELTING 4.3 or use the option " + OptionManagement.ionCorrection + " of MELTING 5."); } else{ newName = convertModelName(args[i].substring(2)); convertedArgs.append(" " + OptionManagement.ionCorrection + " " + newName); } break; default: break; } } return convertedArgs; } private static String convertOptionSyntax (String option){ if (option.length() > 2){ String newOption = " " + option.substring(0, 2) + " " + option.substring(2); return newOption; } else{ String newOption = " " + option; return newOption; } } private static StringBuffer collectIonConcentrations(String [] args, StringBuffer convertedArgs){ boolean isFirstConcentration = true; StringBuffer concentrations = new StringBuffer(); concentrations.append(" " + OptionManagement.solutioncomposition + " "); for (int i = 0; i < args.length; i++){ char oldOption = args[i].charAt(1); if (isFirstConcentration == true && concentrations.toString().equals(" " + OptionManagement.solutioncomposition + " ") == false){ isFirstConcentration = false; } switch (oldOption) { case 'N': if (isMissingOptionValue(args[i])){ throw new OptionSyntaxError("The option -N (not encouraged to use) needs a positive numeric value. See the documentation of MELTING 4.3 or use the option " + OptionManagement.solutioncomposition + " of MELTING 5."); } else{ if (isFirstConcentration == false){ concentrations.append(":"); } concentrations.append("Na=" + args[i].substring(2)); } break; case 'G': if (isMissingOptionValue(args[i])){ throw new OptionSyntaxError("The option -G (not encouraged to use) needs a positive numeric value. See the documentation of MELTING 4.3 or use the option " + OptionManagement.solutioncomposition + " of MELTING 5."); } else{ if (isFirstConcentration == false){ concentrations.append(":"); } concentrations.append("Mg=" + args[i].substring(2)); } break; case 'k': if (isMissingOptionValue(args[i])){ throw new OptionSyntaxError("The option -k (not encouraged to use) needs a positive numeric value. See the documentation of MELTING 4.3 or use the option " + OptionManagement.solutioncomposition + " of MELTING 5."); } else{ if (isFirstConcentration == false){ concentrations.append(":"); } concentrations.append("K=" + args[i].substring(2)); } break; case 't': if (isMissingOptionValue(args[i])){ throw new OptionSyntaxError("The option -t (not encouraged to use) needs a positive numeric value. See the documentation of MELTING 4.3 or use the option " + OptionManagement.solutioncomposition + " of MELTING 5."); } else{ if (isFirstConcentration == false){ concentrations.append(":"); } concentrations.append("Tris=" + args[i].substring(2)); } break; default: break; } } if (concentrations.toString().equals(" " + OptionManagement.solutioncomposition + " ") == false){ convertedArgs.append(concentrations); } return convertedArgs; } private static boolean isAnInputFile(String [] args){ for (int i = 0; i < args.length; i++){ if (args[i].substring(0, 2).equals("-I")){ return true; } } return false; } private static String getInputFileName(String [] args){ for (int i = 0; i < args.length; i++){ if (args[i].substring(0, 2).equals("-I")){ if (isMissingOptionValue(args[i])){ throw new OptionSyntaxError("The option -I (not encouraged to use) needs an input file name. See the documentation of MELTING 4.3. This option doesn't exist in MELTING 5."); } return args[i].substring(2); } } return null; } private static String [] readInputFile(String fileName){ StringBuffer newArgs = new StringBuffer(); try { java.io.FileReader fileReader = new java.io.FileReader(fileName); BufferedReader bufferReader = new BufferedReader(fileReader); String line = bufferReader.readLine(); while (line != null){ newArgs.append(line); line = bufferReader.readLine(); } return newArgs.toString().split(" "); } catch (FileNotFoundException e) { e.printStackTrace(); } catch (IOException e) { e.printStackTrace(); } return null; } /** * @param args : contains the options entered by the user. */ public static void main(String[] args) { try{ initialiseIndexModelNames(); initialiseModelHybridizationType(); initialiseUnchangedOptions(); initialisePrecedentOptionsList(); boolean isVerboseMode = false; if (isAnInputFile(args)){ String fileName = getInputFileName(args); args = readInputFile(fileName); } StringBuffer convertedArgs = new StringBuffer(); convertedArgs = convertFileNameOptions(args, convertedArgs); convertedArgs = collectIonConcentrations(args, convertedArgs); for (int i = 0; i < args.length; i++){ String optionName = args[i].substring(0, 2); if (unchangedOptions.contains(optionName)){ convertedArgs.append(convertOptionSyntax(args[i])); } else if (optionName.equals("-x")){ convertedArgs.append(" " + OptionManagement.approximativeMode); } else if (optionName.equals("-v")){ isVerboseMode = !isVerboseMode; } else if (optionName.equals("-O")){ if (args[i].length() > 2){ convertedArgs.append(convertOptionSyntax(args[i])); } else { Calendar calendar = Calendar.getInstance(Locale.UK); convertedArgs.append(" " + OptionManagement.outPutFile + " melting" + calendar.get(Calendar.YEAR) + calendar.get(Calendar.MONTH) + calendar.get(Calendar.HOUR) + calendar.get(Calendar.MINUTE) + ".out"); } } else if (precedentOptionsList.contains(optionName) == false){ throw new OptionSyntaxError("\n MELTING doesn't know the option " + optionName); } } if (isVerboseMode){ convertedArgs.append(" " + OptionManagement.verboseMode); } convertedArgs.deleteCharAt(0); Main.main(convertedArgs.toString().split(" ")); }catch(Exception e){ OptionManagement.logError(e.getMessage()); } } } MELTING5.2.0/src/melting/Helper.java0000644000175000017500000000733612371207646016401 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.exceptions.NoExistingMethodException; import melting.methodInterfaces.SodiumEquivalentMethod; /** * This class contains useful public static methods. */ public class Helper { /** * to check if the user wants to use another thermodynamic parameters file with the used model. * The new file name is specified in the methodName, preceded by the model name and ":" * @param methodName : the method or model option entered by the user. * @return true if the methodName String contains ":". (a new file name has been entered by the user) * Ex : san04 => the model name (no specified file name, the default file name of the san04 model is used) * Ex : san04:file.xml => the model name followed by a new file name. (the san04 model will be used with the * thermodynamic parameters of the new file file.xml) */ public static boolean useOtherDataFile(String methodName){ if (methodName.contains(":")){ return true; } return false; } /** * This method is called to extract the new file name to the method or model option entered by the user. * @param methodName : the method or model option entered by the user. * @return String new file name (or pathway + new file name) containing the thermodynamic parameters. */ public static String extractsOptionFileName(String methodName){ return methodName.split(":")[1]; } /** * This method is called to extract the method or model name to the method or model option entered by the user. * @param methodName : the method or model option entered by the user. * @return String method or model name. */ public static String extractsOptionMethodName(String methodName){ return methodName.split(":")[0]; } /** * computes a sodium equivalent concentration from the different ion concentrations of the Environment object. * @param environment * @return double sodium equivalent concentration. */ public static double computesNaEquivalent(Environment environment){ double NaEq = environment.getNa() + environment.getK() + environment.getTris() / 2; if (environment.getMg() > 0){ RegisterMethods setNaEqMethod = new RegisterMethods(); SodiumEquivalentMethod method = setNaEqMethod.getNaEqMethod(environment.getOptions()); if (method == null){ throw new NoExistingMethodException("\n There is no implemented method to compute the Na equivalent concentration. Check the option " + OptionManagement.NaEquivalentMethod); } NaEq = method.computeSodiumEquivalent(environment.getNa(), environment.getMg(), environment.getK(), environment.getTris(),environment.getDNTP()); } return NaEq; } } MELTING5.2.0/src/melting/patternModels/0000755000175000017500000000000012371207646017127 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/cricksPair/0000755000175000017500000000000012371207646021221 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/cricksPair/Santalucia04.java0000644000175000017500000001121312371207646024312 0ustar marinemarine /* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the nearest neighbor model san04. It extends CricksNNMethod. * * Santalucia et al (2004). Annu. Rev. Biophys. Biomol. Struct 33 : 415-440 */ public class Santalucia04 extends CricksNNMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair */ public static String defaultFileName = "Santalucia2004nn.xml"; /** * Full name of the method. */ private static String methodName = "Santalucia (2004)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The model of Santalucia (2004)" + "is established for DNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); boolean isMissing = super.isMissingParameters(newSequences, pos1, pos2); int [] truncatedPositions = newSequences.removeTerminalUnpairedNucleotides(); double numberTerminalAT = newSequences.calculateNumberOfTerminal("A", "T", truncatedPositions[0], truncatedPositions[1]); if (numberTerminalAT != 0){ if(this.collector.getTerminal("per_A/T") == null){ isMissing = true; OptionManagement.logWarning("\n The thermodynamic parameters for terminal AT base pair are missing."); } } return isMissing; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // Inherited method @Override public ThermoResult computesHybridizationInitiation(Environment environment){ NucleotidSequences newSequences = environment.getSequences().getEquivalentSequences("dna"); int [] truncatedPositions = newSequences.removeTerminalUnpairedNucleotides(); super.computesHybridizationInitiation(environment); double numberTerminalAT = newSequences.calculateNumberOfTerminal("A", "T", truncatedPositions[0], truncatedPositions[1]); double enthalpy = 0.0; double entropy = 0.0; if (numberTerminalAT != 0){ Thermodynamics terminalAT = this.collector.getTerminal("per_A/T"); OptionManagement.logMessage("\n" + numberTerminalAT + " x penalty per terminal AT : enthalpy = " + terminalAT.getEnthalpy() + " entropy = " + terminalAT.getEntropy()); enthalpy += numberTerminalAT * terminalAT.getEnthalpy(); entropy += numberTerminalAT * terminalAT.getEntropy(); } environment.addResult(enthalpy, entropy); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cricksPair/Sugimoto96.java0000644000175000017500000000622712371207646024060 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the nearest neighbor model sug96. It extends CricksNNMethod. * * Sugimoto et al. (1996). Nuc Acids Res 24 : 4501-4505 */ public class Sugimoto96 extends CricksNNMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair */ public static String defaultFileName = "Sugimoto1996nn.xml"; /** * Full name of the method. */ private static String methodName = "Sugimoto et al. (1996)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The model of Sugimoto et al (1996)" + "is established for DNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cricksPair/Sugimoto95.java0000644000175000017500000001061412371207646024052 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.exceptions.MethodNotApplicableException; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the nearest neighbor model sug95. It extends CricksNNMethod. * * Sugimoto et al. (1995). Biochemistry 34 : 11211-11216 */ public class Sugimoto95 extends CricksNNMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair */ public static String defaultFileName = "Sugimoto1995nn.xml"; /** * Full name of the method. */ private static String methodName = "Sugimoto et al. (1995)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = true; if (environment.getHybridization().equals("dnarna") == false && environment.getHybridization().equals("rnadna") == false){ isApplicable = false; OptionManagement.logWarning("\n The model of Sugimoto et al. (1995)" + "is established for hybrid DNA/RNA sequences."); } isApplicable = super.isApplicable(environment, pos1, pos2); if (environment.isSelfComplementarity()){ throw new MethodNotApplicableException ( "\n The thermodynamic parameters of Sugimoto et al. (1995)" + "are established for hybrid DNA/RNA sequences and they can't be self complementary sequence."); } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics NNValue; for (int i = pos1; i <= pos2 - 1; i++){ NNValue = this.collector.getNNvalue("d" + sequences.getSequenceNNPair(i), "r" + sequences.getComplementaryNNPair(i)); OptionManagement.logMessage("d"+ sequences.getSequenceNNPair(i) + "/" + "r" + sequences.getComplementaryNNPair(i) + " : enthalpy = " + NNValue.getEnthalpy() + " entropy = " + NNValue.getEntropy()); enthalpy += NNValue.getEnthalpy(); entropy += NNValue.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { boolean isMissing = false; for (int i = pos1; i <= pos2 - 1; i++){ if (this.collector.getNNvalue("d" + sequences.getSequenceNNPair(i), "r" + sequences.getComplementaryNNPair(i)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for d" + sequences.getSequenceNNPair(i) + "/r" + sequences.getComplementaryNNPair(i) + "are missing."); isMissing = true; } } return isMissing; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cricksPair/Tanaka04.java0000644000175000017500000000622412371207646023433 0ustar marinemarine /* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the nearest neighbor model tan04. It extends DecomposedInitiation. * * Tanaka Fumiaki et al (2004). Biochemistry 43 : 7143-7150 */ public class Tanaka04 extends DecomposedInitiation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair */ public static String defaultFileName = "Tanaka2004nn.xml"; /** * Full name of the method. */ private static String methodName = "Tanaka (2004)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The model of Tanaka (2004)" + "is established for DNA sequences "); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cricksPair/Xia98.java0000644000175000017500000001114212371207646022765 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the nearest neighbor model xia98. It extends CricksNNMethod. * * Xia et al (1998) Biochemistry 37: 14719-14735 */ public class Xia98 extends CricksNNMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair */ public static String defaultFileName = "Xia1998nn.xml"; /** * Full name of the method. */ private static String methodName = "Xia et al. (1998)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The model of Xia et al. (1998)" + "is established for RNA/RNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); boolean isMissing = super.isMissingParameters(newSequences, pos1, pos2); int [] truncatedPositions = sequences.removeTerminalUnpairedNucleotides(); double numberTerminalAU = sequences.calculateNumberOfTerminal("A", "U", truncatedPositions[0], truncatedPositions[1]); if (numberTerminalAU != 0) { if (this.collector.getTerminal("per_A/U") == null){ isMissing = true; OptionManagement.logWarning("/n The thermodynamic parameters for terminal AU base pair are missing."); } } return isMissing; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // Inherited method @Override public ThermoResult computesHybridizationInitiation(Environment environment){ NucleotidSequences newSequences = environment.getSequences().getEquivalentSequences("rna"); super.computesHybridizationInitiation(environment); int [] truncatedPositions = newSequences.removeTerminalUnpairedNucleotides(); double numberTerminalAU = newSequences.calculateNumberOfTerminal("A", "U", truncatedPositions[0], truncatedPositions[1]); double enthalpy = 0.0; double entropy = 0.0; if (numberTerminalAU != 0) { Thermodynamics terminalAU = this.collector.getTerminal("per_A/U"); OptionManagement.logMessage("\n" + numberTerminalAU + " x penalty per terminal AU : enthalpy = " + terminalAU.getEnthalpy() + " entropy = " + terminalAU.getEntropy()); enthalpy += numberTerminalAU * terminalAU.getEnthalpy(); entropy += numberTerminalAU * terminalAU.getEntropy(); } environment.addResult(enthalpy, entropy); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cricksPair/Turner06.java0000644000175000017500000001464212371207646023520 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.exceptions.MethodNotApplicableException; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the nearest neighbor model tur06. It extends CricksNNMethod. * * Turner et al (2006) Nucleic acids research 34: 3609-3614 */ public class Turner06 extends CricksNNMethod implements NamedMethod { // Instance variable /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair */ public static String defaultFileName = "Turner2006nn.xml"; /** * Full name of the method. */ private static String methodName = "Turner et al. (2006)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); if (environment.getHybridization().equals("mrnarna") == false && environment.getHybridization().equals("rnamrna") == false){ isApplicable = false; OptionManagement.logWarning("\n The model of Turner et al. (2006)" + "is established for 2-0-methyl RNA/RNA sequences."); } if (environment.isSelfComplementarity()){ throw new MethodNotApplicableException ( "\n The thermodynamic parameters of Turner et al. (2006)" + "are established for hybrid mRNA/RNA sequences."); } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics NNValue; OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); for (int i = pos1; i <= pos2 - 1; i++){ NNValue = this.collector.getNNvalue("m" + sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i)); OptionManagement.logMessage("m"+ sequences.getSequenceNNPair(i) + "/" + sequences.getComplementaryNNPair(i) + " : enthalpy = " + NNValue.getEnthalpy() + " entropy = " + NNValue.getEntropy()); enthalpy += NNValue.getEnthalpy(); entropy += NNValue.getEntropy(); } entropy = computesEntropy1MNa(entropy, pos1, pos2); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { boolean isMissing = false; int [] truncatedPositions = sequences.removeTerminalUnpairedNucleotides(); double numberTerminalAU = sequences.calculateNumberOfTerminal("A", "U", truncatedPositions[0], truncatedPositions[1]); if (numberTerminalAU != 0) { if (this.collector.getTerminal("per_A/U") == null){ isMissing = true; OptionManagement.logWarning("/n The thermodynamic parameters for terminal AU base pair are missing."); } } for (int i = pos1; i <= pos2 - 1; i++){ if (this.collector.getNNvalue("m" + sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for m" + sequences.getSequenceNNPair(i) + "/" + sequences.getComplementaryNNPair(i) + "are missing."); isMissing = true; } } return isMissing; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // Inherited method @Override public ThermoResult computesHybridizationInitiation(Environment environment){ int [] truncatedPositions = environment.getSequences().removeTerminalUnpairedNucleotides(); super.computesHybridizationInitiation(environment); double numberTerminalAU = environment.getSequences().calculateNumberOfTerminal("A", "U", truncatedPositions[0], truncatedPositions[1]); double enthalpy = 0.0; double entropy = 0.0; if (numberTerminalAU != 0) { Thermodynamics terminalAU = this.collector.getTerminal("per_A/U"); OptionManagement.logMessage("/n" + numberTerminalAU + " x penalty per terminal AU : enthalpy = " + terminalAU.getEnthalpy() + " entropy = " + terminalAU.getEntropy()); enthalpy += numberTerminalAU * terminalAU.getEnthalpy(); entropy += numberTerminalAU * terminalAU.getEntropy(); } environment.addResult(enthalpy, entropy); return environment.getResult(); } // private method /** * computes the entropy value in 1M Na from the initial entropy value in 0.1M Na using the sodium correction of Santalucia 1998_2004. * (model san04). * @param entropy0_1MNa : entropy value for 0.1M Na. (from the article of Turner et al 2006) * @param pos1 : starting position of the subsequence containing the Crick's pairs. * @param pos2 : ending position of the subsequence containing the Crick's pairs. * @return double entropy corresponding to the entropy value in 1M Na. */ private double computesEntropy1MNa(double entropy0_1MNa, int pos1, int pos2){ // double entropy1MNa = entropy0_1MNa - 0.368 * (Math.abs(pos2 - pos1)) * Math.log(0.1); return entropy1MNa; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cricksPair/CricksNNMethod.java0000644000175000017500000000763712371207646024714 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; /** * This class represents the NN nearest neighbor model (adds the thermodynamic energy (enthalpy and entropy) for each Crick's pair composing the duplex). * It extends PatternComputation.. */ public abstract class CricksNNMethod extends PatternComputation{ // PatternComputationMethod interface implementation @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics NNValue; for (int i = pos1; i <= pos2 - 1; i++){ NNValue = this.collector.getNNvalue(sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i)); OptionManagement.logMessage(sequences.getSequenceNNPair(i) + "/" + sequences.getComplementaryNNPair(i) + " : enthalpy = " + NNValue.getEnthalpy() + " entropy = " + NNValue.getEntropy()); enthalpy += NNValue.getEnthalpy(); entropy += NNValue.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2){ for (int i = pos1; i <= pos2 - 1; i++){ if (collector.getNNvalue(sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i)) == null) { OptionManagement.logWarning("\n The thermodynamic parameters for " + sequences.getSequenceNNPair(i) + "/" + sequences.getComplementaryNNPair(i) + " are missing."); return true; } } return false; } // public method /** * computes the enthalpy and entropy for the duplex initiation with the Environment 'environment'. * @param environment * @return ThermoResult containing the enthalpy and entropy which contain the duplex initiation penalty. */ public ThermoResult computesHybridizationInitiation(Environment environment){ double enthalpy = 0.0; double entropy = 0.0; Thermodynamics initiation = this.collector.getInitiation(); if (initiation != null) { OptionManagement.logMessage("\n Initiation : enthalpy = " + initiation.getEnthalpy() + " entropy = " + initiation.getEntropy()); enthalpy += initiation.getEnthalpy(); entropy += initiation.getEntropy(); } if (environment.isSelfComplementarity()){ Thermodynamics symmetry = this.collector.getsymmetry(); OptionManagement.logMessage("\n Self complementarity : enthalpy = " + symmetry.getEnthalpy() + " entropy = " + symmetry.getEntropy()); enthalpy += symmetry.getEnthalpy(); entropy += symmetry.getEntropy(); } environment.addResult(enthalpy, entropy); return environment.getResult(); } } MELTING5.2.0/src/melting/patternModels/cricksPair/DecomposedInitiation.java0000644000175000017500000000735412371207646026207 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; /** * This class represents one model to compute the initiation enthalpy and entropy. * The duplex initiation is computed by the addition of an initiation penalty for the first * base pair of the duplex and an initiation penalty for the last base pair of the duplex. * It extends CricksNNMethod. */ public abstract class DecomposedInitiation extends CricksNNMethod { // inherited method @Override public ThermoResult computesHybridizationInitiation(Environment environment){ super.computesHybridizationInitiation(environment); NucleotidSequences sequences = environment.getSequences(); int [] truncatedPositions = sequences.removeTerminalUnpairedNucleotides(); double numberTerminalGC = environment.getSequences().calculateNumberOfTerminal("G", "C", truncatedPositions[0], truncatedPositions[1]); double numberTerminalAT = environment.getSequences().calculateNumberOfTerminal("A", "T", truncatedPositions[0], truncatedPositions[1]); double numberTerminalAU = environment.getSequences().calculateNumberOfTerminal("A", "U", truncatedPositions[0], truncatedPositions[1]); double enthalpy = 0.0; double entropy = 0.0; if (numberTerminalAT != 0){ Thermodynamics initiationAT = this.collector.getInitiation("per_A/T"); OptionManagement.logMessage("\n " + numberTerminalAT + " x Initiation per A/T : enthalpy = " + initiationAT.getEnthalpy() + " entropy = " + initiationAT.getEntropy()); enthalpy += numberTerminalAT * initiationAT.getEnthalpy(); entropy += numberTerminalAT * initiationAT.getEntropy(); } else if (numberTerminalAU != 0){ Thermodynamics initiationAU = this.collector.getInitiation("per_A/U"); OptionManagement.logMessage("\n " + numberTerminalAU + " x Initiation per A/U : enthalpy = " + initiationAU.getEnthalpy() + " entropy = " + initiationAU.getEntropy()); enthalpy += numberTerminalAU * this.collector.getInitiation("per_A/U").getEnthalpy(); entropy += numberTerminalAU * this.collector.getInitiation("per_A/U").getEntropy(); } if (numberTerminalGC != 0){ Thermodynamics initiationGC = this.collector.getInitiation("per_G/C"); OptionManagement.logMessage("\n " + numberTerminalGC + " x Initiation per G/C : enthalpy = " + initiationGC.getEnthalpy() + " entropy = " + initiationGC.getEntropy()); enthalpy += numberTerminalGC * initiationGC.getEnthalpy(); entropy += numberTerminalGC * initiationGC.getEntropy(); } environment.addResult(enthalpy, entropy); return environment.getResult(); } } MELTING5.2.0/src/melting/patternModels/cricksPair/Freier86.java0000644000175000017500000000622012371207646023456 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the nearest neighbor model fre86. It extends CricksNNMethod. * * Freier et al (1986) Proc Natl Acad Sci USA 83: 9373-9377 */ public class Freier86 extends CricksNNMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair */ public static String defaultFileName = "Freier1986nn.xml"; /** * Full name of the method. */ private static String methodName = "Freier et al. (1986)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The model of Freier et al. (1986)" + "is established for RNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cricksPair/AllawiSantalucia97.java0000644000175000017500000000630612371207646025467 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the nearest neighbor model all97. It extends DecomposedInitiation. * * Allawi and SantaLucia (1997). Biochemistry 36 : 10581-10594 */ public class AllawiSantalucia97 extends DecomposedInitiation implements NamedMethod { // Instance variable /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair */ public static String defaultFileName = "AllawiSantalucia1997nn.xml"; /** * Full name of the method. */ private static String methodName = "Allawi and Santalucia (1997)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The model of Allawi and Santalucia (1997)" + "is established for DNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.isMissingParameters(newSequences,pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cricksPair/Santalucia96.java0000644000175000017500000001104412371207646024327 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the nearest neighbor model san96. It extends GlobalInitiation. * * SantaLucia et al.(1996). Biochemistry 35 : 3555-3562 */ public class Santalucia96 extends GlobalInitiation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair */ public static String defaultFileName = "Santalucia1996nn.xml"; /** * Full name of the method. */ private static String methodName = "Santalucia (1996)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The model of Santalucia (1996)" + "is established for DNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); boolean isMissing = super.isMissingParameters(newSequences, pos1, pos2); int [] truncatedPositions = newSequences.removeTerminalUnpairedNucleotides(); double number5AT = newSequences.getNumberTerminal5TA(truncatedPositions[0], truncatedPositions[1]); if (number5AT > 0) { if (this.collector.getTerminal("5_T/A") == null){ isMissing = true; OptionManagement.logMessage("\n The thermodynamic parameters for terminal 5'TA base pair are missing."); } } return isMissing; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // Inherited method @Override public ThermoResult computesHybridizationInitiation(Environment environment){ NucleotidSequences newSequences = environment.getSequences().getEquivalentSequences("dna"); super.computesHybridizationInitiation(environment); int [] truncatedPositions = newSequences.removeTerminalUnpairedNucleotides(); double enthalpy = 0.0; double entropy = 0.0; double number5AT = newSequences.getNumberTerminal5TA(truncatedPositions[0], truncatedPositions[1]); if (number5AT > 0) { Thermodynamics terminal5AT = this.collector.getTerminal("5_T/A"); OptionManagement.logMessage("\n" + number5AT + " x penalty for 5' terminal AT : enthalpy = " + terminal5AT.getEnthalpy() + " entropy = " + terminal5AT.getEntropy()); enthalpy += number5AT * terminal5AT.getEnthalpy(); entropy += number5AT * terminal5AT.getEntropy(); } environment.addResult(enthalpy, entropy); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cricksPair/Breslauer86.java0000644000175000017500000000625412371207646024175 0ustar marinemarine /* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the nearest neighbor model bre86. It extends GlobalInitiation. * * Breslauer et al. (1986). Proc Natl Acad Sci USA 83 : 3746-3750 */ public class Breslauer86 extends GlobalInitiation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for each Crick's pair */ public static String defaultFileName = "Breslauer1986nn.xml"; /** * Full name of the method. */ private static String methodName = "Breslauer et al (1986)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The model of Breslauer et al (1986)" + "is established for DNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cricksPair/GlobalInitiation.java0000644000175000017500000000525712371207646025325 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cricksPair; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; /** * This class represents one model to compute the initiation enthalpy and entropy. * The duplex initiation is computed by the addition of either an initiation penalty for duplexes * containing at least one GC base pair or an initiation penalty for duplexes only composed of AT or AU base pairs. * It extends CricksNNMethod. */ public abstract class GlobalInitiation extends CricksNNMethod { // Inherited method @Override public ThermoResult computesHybridizationInitiation(Environment environment){ super.computesHybridizationInitiation(environment); double enthalpy = 0.0; double entropy = 0.0; if (environment.getSequences().isOneGCBasePair()){ Thermodynamics initiationOneGC = this.collector.getInitiation("one_GC_Pair"); OptionManagement.logMessage("\n The initiation if there is at least one GC base pair : enthalpy = " + initiationOneGC.getEnthalpy() + " entropy = " + initiationOneGC.getEntropy()); enthalpy += initiationOneGC.getEnthalpy(); entropy += initiationOneGC.getEntropy(); } else { Thermodynamics initiationAllAT = this.collector.getInitiation("all_AT_pairs"); OptionManagement.logMessage("\n The initiation if there is only AT base pairs : enthalpy = " + initiationAllAT.getEnthalpy() + " entropy = " + initiationAllAT.getEntropy()); enthalpy += initiationAllAT.getEnthalpy(); entropy += initiationAllAT.getEntropy(); } environment.addResult(enthalpy, entropy); return environment.getResult(); } } MELTING5.2.0/src/melting/patternModels/wobble/0000755000175000017500000000000012371207646020401 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/wobble/Serra12Wobble.java0000644000175000017500000002200012371207646023610 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package melting.patternModels.wobble; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the GU base pair model ser12. It extends PatternComputation. * * Serra et al (2012) Biochemistry 51(16): 3508–3522 * * @author Marine Dumousseau (marine@ebi.ac.uk) * @version $Id$ * @since

10/02/13
*/ public class Serra12Wobble extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for GU base pairs */ public static String defaultFileName = "Serra2012wobble.xml"; /** * Full name of the method. */ private static String methodName = "Serra et al. (2012)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The model of " + "Serra (2012) is only established " + "for RNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMessage("\n The nearest neighbor model for GU" + " base pairs is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); return getGUThermoResult(sequences, pos1, pos2, result); } protected ThermoResult getGUThermoResult(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength(), sequences); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequence = sequences.getEquivalentSequences("rna"); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics mismatchValue; String closing = "not_G/C"; if (newSequence.getDuplexLength() - 1 == 4 && newSequence.getSequence(pos1,pos2).equals("GGUC") && newSequence.getComplementary(pos1,pos2).equals("CUGG")){ closing = "G/C"; mismatchValue = this.collector.getMismatchValue(newSequence.getSequence(pos1, pos2), newSequence.getComplementary(pos1, pos2), closing); OptionManagement.logMessage("\n" + newSequence.getSequence(pos1, pos2) + "/" + newSequence.getComplementary(pos1, pos2) + " : enthalpy = " + mismatchValue.getEnthalpy() + " entropy = " + mismatchValue.getEntropy()); enthalpy += mismatchValue.getEnthalpy(); entropy += mismatchValue.getEntropy(); } else{ for (int i = pos1; i < pos2; i++){ if (newSequence.getSequenceNNPair(i).equals("GU") && newSequence.getComplementaryNNPair(i).equals("UG")){ mismatchValue = this.collector.getMismatchValue(newSequence.getSequenceNNPair(i), newSequence.getComplementaryNNPair(i), closing); } else { mismatchValue = this.collector.getMismatchValue(newSequence.getSequenceNNPair(i), newSequence.getComplementaryNNPair(i)); } OptionManagement.logMessage("\n" + newSequence.getSequenceNNPair(i) + "/" + newSequence.getComplementaryNNPair(i) + " : enthalpy = " + mismatchValue.getEnthalpy() + " entropy = " + mismatchValue.getEntropy()); enthalpy += mismatchValue.getEnthalpy(); entropy += mismatchValue.getEntropy(); } } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength(), sequences); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); String closing = "not_G/C"; if (pos2-pos1 == 4 && newSequences.getSequence(pos1, pos2).equals("GGUC") && newSequences.getComplementary(pos1, pos2).equals("CUGG")){ closing = "G/C"; if (this.collector.getMismatchValue(newSequences.getSequence(pos1, pos2), newSequences.getComplementary(pos1, pos2), closing) == null){ OptionManagement.logWarning("\n The thermodynamic parameter for " + newSequences.getSequence(pos1, pos2) + "/" + newSequences.getComplementary(pos1, pos2) + " is missing. Check the parameters for wobble base pairs."); return true; } return super.isMissingParameters(newSequences, pos1, pos2); } for (int i = pos1; i < pos2; i++){ if (newSequences.getSequenceNNPair(i).equals("GU") && newSequences.getComplementaryNNPair(i).equals("UG")){ if (this.collector.getMismatchValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i), closing) == null){ OptionManagement.logWarning("\n The thermodynamic parameter for " + newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " is missing. Check the parameters for wobble base pairs."); return true; } } else{ if (this.collector.getMismatchValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i)) == null){ OptionManagement.logWarning("\n The thermodynamic parameter for " + newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " is missing. Check the parameters for wobble base pairs."); return true; } } } return super.isMissingParameters(newSequences, pos1, pos2); } // private method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2. * If one of the adjacent base pair is not a complementary base pair, this adjacent base pair is not * taken in account in the subsequence. * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. * If one of the adjacent base pair is not a complementary base pair, this adjacent base pair is not * taken in account in the subsequence. * * Ex : * The middle base pair is a GU base pair. * AGC/UUG => pos1 = 0 and pos2 = 2 * AGC/UUU => pos1 = 0 and pos2 = 1 * AGC/GUU => pos1 = 1 and pos2 = 2 */ private int[] correctPositions(int pos1, int pos2, int duplexLength, NucleotidSequences sequences){ if (pos1 > 0){ if (sequences.getDuplex().get(pos1 - 1).isComplementaryBasePair()){ pos1 --; } } if (pos2 < duplexLength - 1){ if (sequences.getDuplex().get(pos2 + 1).isComplementaryBasePair()){ pos2 ++; } } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/wobble/Turner99Wobble.java0000644000175000017500000002414012371207646024041 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.wobble; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.BasePair; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the GU base pair model tur99. It extends PatternComputation. * * Douglas M Turner et al (1999). J.Mol.Biol. 288: 911_940 */ public class Turner99Wobble extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for GU base pairs */ public static String defaultFileName = "Turner1999wobble.xml"; /** * Full name of the method. */ private static String methodName = "Turner et al. (1999)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The model of " + "Turner (1999) is only established " + "for RNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMessage("\n The nearest neighbor model for GU base" + " pairs is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); return getGUThermoResult(sequences, pos1, pos2, result); } protected ThermoResult getGUThermoResult(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength(), sequences); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequence = sequences.getEquivalentSequences("rna"); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics mismatchValue; String closing = "not_G/C"; if (newSequence.getDuplexLength() - 1 == 4 && newSequence.getSequence(pos1,pos2).equals("GGUC") && newSequence.getComplementary(pos1,pos2).equals("CUGG")){ closing = "G/C"; mismatchValue = this.collector.getMismatchValue(newSequence.getSequence(pos1, pos2), newSequence.getComplementary(pos1, pos2), closing); OptionManagement.logMessage("\n" + newSequence.getSequence(pos1, pos2) + "/" + newSequence.getComplementary(pos1, pos2) + " : enthalpy = " + mismatchValue.getEnthalpy() + " entropy = " + mismatchValue.getEntropy()); enthalpy += mismatchValue.getEnthalpy(); entropy += mismatchValue.getEntropy(); } else{ for (int i = pos1; i < pos2; i++){ if (newSequence.getSequenceNNPair(i).equals("GU") && newSequence.getComplementaryNNPair(i).equals("UG")){ mismatchValue = this.collector.getMismatchValue(newSequence.getSequenceNNPair(i), newSequence.getComplementaryNNPair(i), closing); } else { mismatchValue = this.collector.getMismatchValue(newSequence.getSequenceNNPair(i), newSequence.getComplementaryNNPair(i)); } OptionManagement.logMessage("\n" + newSequence.getSequenceNNPair(i) + "/" + newSequence.getComplementaryNNPair(i) + " : enthalpy = " + mismatchValue.getEnthalpy() + " entropy = " + mismatchValue.getEntropy()); enthalpy += mismatchValue.getEnthalpy(); entropy += mismatchValue.getEntropy(); } } // add terminal GU penalty if (pos1 == 0){ BasePair firstTerminalBasePair = sequences.getDuplex().get(pos1); if (firstTerminalBasePair.isBasePairEqualTo("G", "U")){ Thermodynamics initiationGU = this.collector.getTerminal("per_G/U"); OptionManagement.logMessage("\n first base pair is G/U, Penalty per terminal G/U : enthalpy = " + initiationGU.getEnthalpy() + " entropy = " + initiationGU.getEntropy()); enthalpy += initiationGU.getEnthalpy(); entropy += initiationGU.getEntropy(); } } if (pos2 == sequences.getDuplexLength() -1){ BasePair lastTerminalBasePair = sequences.getDuplex().get(pos2); if (lastTerminalBasePair.isBasePairEqualTo("G", "U")){ Thermodynamics initiationGU = this.collector.getTerminal("per_G/U"); OptionManagement.logMessage("\n first base pair is G/U, Penalty per terminal G/U : enthalpy = " + initiationGU.getEnthalpy() + " entropy = " + initiationGU.getEntropy()); enthalpy += initiationGU.getEnthalpy(); entropy += initiationGU.getEntropy(); } } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength(), sequences); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); String closing = "not_G/C"; if (pos2-pos1 == 4 && newSequences.getSequence(pos1, pos2).equals("GGUC") && newSequences.getComplementary(pos1, pos2).equals("CUGG")){ closing = "G/C"; if (this.collector.getMismatchValue(newSequences.getSequence(pos1, pos2), newSequences.getComplementary(pos1, pos2), closing) == null){ OptionManagement.logWarning("\n The thermodynamic parameter for " + newSequences.getSequence(pos1, pos2) + "/" + newSequences.getComplementary(pos1, pos2) + " is missing. Check the parameters for wobble base pairs."); return true; } return super.isMissingParameters(newSequences, pos1, pos2); } for (int i = pos1; i < pos2; i++){ if (newSequences.getSequenceNNPair(i).equals("GU") && newSequences.getComplementaryNNPair(i).equals("UG")){ if (this.collector.getMismatchValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i), closing) == null){ OptionManagement.logWarning("\n The thermodynamic parameter for " + newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " is missing. Check the parameters for wobble base pairs."); return true; } } else{ if (this.collector.getMismatchValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i)) == null){ OptionManagement.logWarning("\n The thermodynamic parameter for " + newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " is missing. Check the parameters for wobble base pairs."); return true; } } } int [] truncatedPositions = sequences.removeTerminalUnpairedNucleotides(); double numberTerminalGU = sequences.calculateNumberOfTerminal("G", "U", truncatedPositions[0], truncatedPositions[1]); if (numberTerminalGU > 0 && this.collector.getTerminal("per_G/U") == null){ OptionManagement.logWarning("\n The thermodynamic parameter for terminal GU is missing. Check the parameters for wobble base pairs."); return true; } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2. * If one of the adjacent base pair is not a complementary base pair, this adjacent base pair is not * taken in account in the subsequence. * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. * If one of the adjacent base pair is not a complementary base pair, this adjacent base pair is not * taken in account in the subsequence. * * Ex : * The middle base pair is a GU base pair. * AGC/UUG => pos1 = 0 and pos2 = 2 * AGC/UUU => pos1 = 0 and pos2 = 1 * AGC/GUU => pos1 = 1 and pos2 = 2 */ private int[] correctPositions(int pos1, int pos2, int duplexLength, NucleotidSequences sequences){ if (pos1 > 0){ if (sequences.getDuplex().get(pos1 - 1).isComplementaryBasePair()){ pos1 --; } } if (pos2 < duplexLength - 1){ if (sequences.getDuplex().get(pos2 + 1).isComplementaryBasePair()){ pos2 ++; } } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/wobble/Santalucia05Inosine.java0000644000175000017500000000706712371207646025034 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.wobble; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the inosine model san05. It extends InosineNNMethod. * * Santalucia et al.(2005). Nucleic acids research 33 : 6258-6267 */ public class Santalucia05Inosine extends InosineNNMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for inosine */ public static String defaultFileName = "Santalucia2005inomn.xml"; /** * Full name of the method. */ private static String methodName = "Santalucia et al. (2005)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false) { OptionManagement.logWarning("\n The thermodynamic parameters for dangling ends" + "of Bommarito (2000) are established for DNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); OptionManagement.logMessage("\n The nearest neighbor model for inosine" + " is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/wobble/InosineNNMethod.java0000644000175000017500000000676212371207646024260 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.wobble; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; /** * This class represents the inosine model. It extends PatternComputation. */ public abstract class InosineNNMethod extends PatternComputation{ // PatternComputationMethod interface implementation @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics modifiedValue; for (int i = pos1; i <= pos2 - 1; i++){ modifiedValue = this.collector.getModifiedvalue(sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i)); OptionManagement.logMessage("\n" + sequences.getSequenceNNPair(i) + "/" + sequences.getComplementaryNNPair(i) + " : enthalpy = " + modifiedValue.getEnthalpy() + " entropy = " + modifiedValue.getEntropy()); enthalpy += modifiedValue.getEnthalpy(); entropy += modifiedValue.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { for (int i = pos1; i <= pos2 - 1; i++){ if (collector.getModifiedvalue(sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i)) == null) { OptionManagement.logWarning("\n The thermodynamic values for " + sequences.getSequenceNNPair(i) + "/" + sequences.getComplementaryNNPair(i) + " are missing. Check the inosine file."); return true; } } return super.isMissingParameters(sequences, pos1, pos2); } // protected method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ protected int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } } MELTING5.2.0/src/melting/patternModels/wobble/Znosko07Inosine.java0000644000175000017500000001177412371207646024235 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.wobble; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the inosine model zno07. It extends InosineNNMethod. * * Brent M Znosko et al. (2005). Biochemistry 46 : 4625-4634 */ public class Znosko07Inosine extends InosineNNMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for inosine */ public static String defaultFileName = "Znosko2007inomn.xml"; /** * Full name of the method. */ private static String methodName = "Znosko et al. (2005)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { NucleotidSequences inosine = environment.getSequences().getEquivalentSequences("rna"); if (environment.getHybridization().equals("rnarna") == false) { OptionManagement.logWarning("\n The thermodynamic parameters for inosine base of" + "Znosco (2007) are established for RNA sequences."); } boolean isApplicable = super.isApplicable(environment, pos1, pos2); for (int i = 0; i < inosine.getDuplexLength() - 1; i++){ if ((inosine.getSequence().charAt(i) == 'I' || inosine.getComplementary().charAt(i) == 'I') && inosine.getDuplex().get(i).isBasePairEqualTo("I", "U") == false){ isApplicable = false; OptionManagement.logWarning("\n The thermodynamic parameters of Znosco" + "(2007) are only established for IU base pairs."); break; } } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences inosine = sequences.getEquivalentSequences("rna"); OptionManagement.logMessage("\n The nearest neighbor model for inosine" + " is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); result = super.computeThermodynamics(inosine, pos1, pos2, result); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); double numberIU = inosine.calculateNumberOfTerminal("I", "U", pos1, pos2); if ((pos1 == 0 || pos2 == sequences.getDuplexLength() - 1) && numberIU > 0) { Thermodynamics terminaIU = this.collector.getTerminal("per_I/U"); OptionManagement.logMessage("\n" + numberIU + " x terminal IU : enthalpy = " + terminaIU.getEnthalpy() + " entropy = " + terminaIU.getEntropy()); enthalpy += numberIU * terminaIU.getEnthalpy(); entropy += numberIU * terminaIU.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences inosine = sequences.getEquivalentSequences("rna"); double numberIU = inosine.calculateNumberOfTerminal("I", "U", pos1, pos2); if ((pos1 == 0 || pos2 == inosine.getDuplexLength() - 1) && numberIU > 0){ if (this.collector.getTerminal("per_I/U") == null){ OptionManagement.logWarning("\n The thermodynamic parameter for terminal IU base pair is missing."); return true; } } return false; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/tandemMismatches/0000755000175000017500000000000012371207646022415 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/tandemMismatches/AllawiSantaluciaPeyret97_98_99tanmm.java0000644000175000017500000001505612371207646031754 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.tandemMismatches; import java.util.HashMap; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.PatternComputationMethod; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the tandem mismatches model allsanpey. It extends PatternComputation. * * Allawi and SantaLucia (1997). Biochemistry 36: 10581-10594. * * Allawi and SantaLucia (1998). Biochemistry 37: 2170-2179. * * Allawi and SantaLucia (1998). Nuc Acids Res 26: 2694-2701. * * Allawi and SantaLucia (1998). Biochemistry 37: 9435-9444. * * Peyret et al. (1999). Biochemistry 38: 3468-3477 */ public class AllawiSantaluciaPeyret97_98_99tanmm extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for tandem mismatches */ public static String defaultFileName = "AllawiSantaluciaPeyret1997_1998_1999tanmm.xml"; /** * Full name of the method. */ private static String methodName = "Allawi, Santalucia and Peyret" + "(1997, 1998, 1999)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The tandem mismatch parameters of " + "Allawi, Santalucia and Peyret are originally established " + "for DNA duplexes."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; OptionManagement.logMessage("\n The nearest neighbor model for tandem" + " mismatches is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics mismatchValue; for (int i = pos1; i < pos2; i++){ mismatchValue = this.collector.getMismatchValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i)); OptionManagement.logMessage(newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " : enthalpy = " + mismatchValue.getEnthalpy() + " entropy = " + mismatchValue); enthalpy += mismatchValue.getEnthalpy(); entropy += mismatchValue.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); for (int i = pos1; i < pos2; i++){ if (this.collector.getMismatchValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i)) == null){ OptionManagement.logWarning("\n The thermodynamic parameter for " + newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " are missing. Check the parameters for tandem mismatches."); return true; } } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void loadData(HashMap options) { super.loadData(options); String singleMismatchName = options.get(OptionManagement.singleMismatchMethod); RegisterMethods register = new RegisterMethods(); PatternComputationMethod singleMismatch = register.getPatternComputationMethod(OptionManagement.singleMismatchMethod, singleMismatchName); singleMismatch.initialiseFileName(singleMismatchName); String fileSingleMismatch = singleMismatch.getDataFileName(singleMismatchName); loadFile(fileSingleMismatch, this.collector); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/tandemMismatches/Turner99_06tanmm.java0000644000175000017500000002307212371207646026267 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.tandemMismatches; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the tandem mismatches model tur06. It extends PatternComputation. * * Douglas M Turner et al (2006). Nucleic Acids Research 34: 4912-4924. * * Douglas M Turner et al (1999). J.Mol.Biol. 288: 911_940 */ public class Turner99_06tanmm extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for tandem mismatches */ public static String defaultFileName = "Turner1999_2006tanmm.xml"; /** * String enthalpyFormula : enthalpy formula */ private static String enthalpyFormula = "delta H(5'PXYS/3'QWZT) = (H(5'PXWQ/3'QWXP) + H(5'TZYS/3'SYZT)) / 2 + penalty1( = H(GG pair adjacent to an AA or any non canonical pair with a pyrimidine) + penalty2 (= H(AG or GA pair adjacent to UC,CU or CC pairs or with a UU pair adjacent to a AA.))"; /** * Full name of the method. */ private static String methodName = "Turner et al. (1999, 2006)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The tandem mismatch parameters of " + "Turner (1999-2006) are originally established " + "for RNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); OptionManagement.logMessage("\n The nearest neighbor model for tandem" + " mismatches is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(enthalpyFormula + "(entropy formula is similar.)"); OptionManagement.logFileName(this.fileName); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); StringBuffer closing = new StringBuffer(); if (sequences.isSymmetric(pos1, pos2)){ closing.append(newSequences.getSequence(pos1,pos2).charAt(0)); closing.append("/"); closing.append(newSequences.getComplementary(pos1,pos2).charAt(0)); Thermodynamics mismatchValue = this.collector.getMismatchValue(newSequences.getSequence(pos1+1, pos2-1), newSequences.getComplementary(pos1+1,pos2-1), closing.toString()); OptionManagement.logMessage("\n symmetric tandem mismatches " + sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + " : enthalpy = " + mismatchValue.getEnthalpy() + " entropy = " + mismatchValue.getEntropy()); enthalpy += mismatchValue.getEnthalpy(); entropy += mismatchValue.getEntropy(); } else { NucleotidSequences sequences1 = NucleotidSequences.buildSymetricSequences(newSequences.getSequence(pos1,pos2), newSequences.getComplementary(pos1,pos2)); NucleotidSequences sequences2 = NucleotidSequences.buildSymetricSequences(NucleotidSequences.getInversedSequence(newSequences.getComplementary(pos1,pos2)),NucleotidSequences.getInversedSequence(newSequences.getSequence(pos1,pos2))); OptionManagement.logMessage("\n asymmetric tandem mismatches (other formula used): "); ThermoResult result1 = new ThermoResult(0,0,0); ThermoResult result2 = new ThermoResult(0,0,0); result1 = computeThermodynamics(sequences1, 0, sequences1.getDuplexLength() - 1, result1); result2 = computeThermodynamics(sequences2, 0, sequences2.getDuplexLength() - 1, result2); enthalpy += (result1.getEnthalpy() + result2.getEnthalpy()) / 2; entropy += (result1.getEntropy() + result2.getEntropy()) / 2; if (newSequences.isTandemMismatchGGPenaltyNecessary(pos1+1)){ Thermodynamics penalty1 = this.collector.getPenalty("G/G_adjacent_AA_or_nonCanonicalPyrimidine"); OptionManagement.logMessage("\n penalty1 : enthalpy = " + penalty1.getEnthalpy() + " entropy = " + penalty1.getEntropy()); enthalpy += penalty1.getEnthalpy(); entropy += penalty1.getEntropy(); } else if (newSequences.isTandemMismatchDeltaPPenaltyNecessary(pos1+1)){ Thermodynamics penalty2 = this.collector.getPenalty("AG_GA_UU_adjacent_UU_CU_CC_AA"); enthalpy += penalty2.getEnthalpy(); entropy += penalty2.getEntropy(); OptionManagement.logMessage("\n penalty2 : enthalpy = " + penalty2.getEnthalpy() + " entropy = " + penalty2.getEntropy()); } } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); if (newSequences.isSymmetric(pos1,pos2) == false){ NucleotidSequences sequences1 = NucleotidSequences.buildSymetricSequences(newSequences.getSequence(pos1,pos2), newSequences.getComplementary(pos1,pos2)); NucleotidSequences sequences2 = NucleotidSequences.buildSymetricSequences(NucleotidSequences.getInversedSequence(newSequences.getComplementary(pos1,pos2)),NucleotidSequences.getInversedSequence(newSequences.getSequence(pos1,pos2))); if (isMissingParameters(sequences1, 0, sequences1.getDuplexLength() - 1)){ return true; } if (isMissingParameters(sequences2, 0, sequences2.getDuplexLength() - 1)){ return true; } if (newSequences.isTandemMismatchGGPenaltyNecessary(pos1+1)){ if (this.collector.getPenalty("G/G_adjacent_AA_or_nonCanonicalPyrimidine") == null){ OptionManagement.logWarning("\n The penalty for G/G adjacent to AA or a non canonical base pair with pyrimidine is missing. Check the tandem mismatch parameters."); return true; } } else if (newSequences.isTandemMismatchDeltaPPenaltyNecessary(pos1+1)){ if (this.collector.getPenalty("AG_GA_UU_adjacent_UU_CU_CC_AA") == null){ OptionManagement.logWarning("\n The penalty for AG, GA or UU adjacent to UU, CU, CC or AA is missing. Check the tandem mismatch parameters."); return true; } } } else{ StringBuffer closing = new StringBuffer(); closing.append(newSequences.getSequence(pos1,pos2).charAt(0)); closing.append("/"); closing.append(newSequences.getComplementary(pos1,pos2).charAt(0)); if (this.collector.getMismatchValue(newSequences.getSequence(pos1+1, pos2-1), newSequences.getComplementary(pos1+1, pos2-1), closing.toString()) == null){ OptionManagement.logWarning("The thermodynamic parameters for " + newSequences.getSequence(pos1+1, pos2-1) + "and" + newSequences.getComplementary(pos1+1, pos2-1) + " is missing. Check the tandem mismatch parameters."); return true; } } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/singleDanglingEnds/0000755000175000017500000000000012371207646022666 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/singleDanglingEnds/Serra06_08SingleDanglingEnd.java0000644000175000017500000000732412371207646030525 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleDanglingEnds; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the single dangling end model ser08. It extends SingleDanglingEndMethod. * * Martin J Serra et al. (2006). Nucleic Acids research 34: 3338-3344 * * Martin J Serra et al. (2008). Nucleic Acids research 36: 5652-5659 */ public class Serra06_08SingleDanglingEnd extends SingleDanglingEndMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for single dangling end */ public static String defaultFileName = "Serra2006_2008de.xml"; /** * Full name of the method. */ private static String methodName = "Serra et al. (2006, 2008)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false) { OptionManagement.logWarning("\n The thermodynamic parameters for dangling ends" + " of Serra et al. (2006 - 2008) are established for RNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); OptionManagement.logMessage("\n The nearest neighbor model for single" + " dangling end is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/singleDanglingEnds/SingleDanglingEndMethod.java0000644000175000017500000000777212371207646030223 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleDanglingEnds; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; /** * This class represents the single dangling end model. It extends PatternComputation. */ public abstract class SingleDanglingEndMethod extends PatternComputation { // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; if (pos1 != 0 && pos2 != environment.getSequences().getDuplexLength() - 1){ isApplicable = false; OptionManagement.logWarning("\n It is possible to use Thermodynamic parameters only for dangling" + "ends."); } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { Thermodynamics danglingValue = this.collector.getDanglingValue(sequences.getSequence(pos1, pos2), sequences.getComplementary(pos1, pos2)); double enthalpy = result.getEnthalpy() + danglingValue.getEnthalpy(); double entropy = result.getEntropy() + danglingValue.getEntropy(); OptionManagement.logMessage("\n" + sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + " : enthalpy = " + danglingValue.getEnthalpy() + " entropy = " + danglingValue.getEntropy()); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2){ if (this.collector.getDanglingValue(sequences.getSequence(pos1, pos2), sequences.getComplementary(pos1, pos2)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + " are missing. Check the dangling ends prameters."); return true; } return super.isMissingParameters(sequences, pos1, pos2); } // protected method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ protected int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } } MELTING5.2.0/src/melting/patternModels/singleDanglingEnds/Bommarito00SingleDanglingEnd.java0000644000175000017500000000716212371207646031065 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleDanglingEnds; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the single dangling end model bom00. It extends SingleDanglingEndMethod. * * Bommarito et al. (2000). Nuc Acids Res 28: 1929-1934 */ public class Bommarito00SingleDanglingEnd extends SingleDanglingEndMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for single dangling end */ public static String defaultFileName = "Bommarito2000de.xml"; /** * Full name of the method. */ private static String methodName = "Bommarito et al. (2000)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false) { OptionManagement.logWarning("\n The thermodynamic parameters for dangling ends" + "of Bommarito (2000) are established for DNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); OptionManagement.logMessage("\n The nearest neighor model for single" + " dangling end is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/secondDanglingEnds/0000755000175000017500000000000012371207646022660 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/secondDanglingEnds/Serra05DoubleDanglingEnd.java0000644000175000017500000001552512371207646030202 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.secondDanglingEnds; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the second dangling end model ser05. It extends SecondDanglingEndMethod. * * Martin J Serra et al. (2005). RNA 11: 512-516 */ public class Serra05DoubleDanglingEnd extends SecondDanglingEndMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for second dangling end */ public static String defaultFileName = "Serra2005doublede.xml"; /** * Full name of the method. */ private static String methodName = "Serra et al. (2005)"; // PatternComputationMethod interface implementation @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); OptionManagement.logMessage("\n The nearest neighbor model for double" + " dangling end is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); result = super.computeThermodynamics(newSequences, pos1, pos2, result); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); String sequence = sequences.getSequenceContaining("-", pos1, pos2); String complementary = NucleotidSequences.convertToPyr_Pur(sequences.getComplementaryTo(sequence, pos1, pos2)); Thermodynamics doubleDanglingValue; String sens; if (complementary.charAt(1) == 'Y'){ if (sequences.getSequenceSens(sequence, pos1, pos2).equals("5'3'")){ sens = NucleotidSequences.getDanglingSens(sequence, complementary); doubleDanglingValue = this.collector.getSecondDanglingValue("","Y", sens); } else{ sens = NucleotidSequences.getDanglingSens(complementary, sequence); doubleDanglingValue = this.collector.getSecondDanglingValue("Y","", sens); } } else { if (sequence.charAt(0) == '-'){ complementary = complementary.substring(0, 2); } else{ complementary = complementary.substring(1); } if (sequences.getSequenceSens(sequence, pos1, pos2).equals("5'3'")){ sens = NucleotidSequences.getDanglingSens(sequence, complementary); doubleDanglingValue = this.collector.getSecondDanglingValue("",complementary, sens); } else{ sens = NucleotidSequences.getDanglingSens(complementary, sequence); doubleDanglingValue = this.collector.getSecondDanglingValue(complementary,"", sens); } } enthalpy += doubleDanglingValue.getEnthalpy(); entropy += doubleDanglingValue.getEntropy(); OptionManagement.logMessage("\n" + sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + ": incremented enthalpy = " + doubleDanglingValue.getEnthalpy() + " incremented entropy = " + doubleDanglingValue.getEntropy()); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); String sequence = sequences.getSequenceContaining("-", pos1, pos2); String complementary = NucleotidSequences.convertToPyr_Pur(sequences.getComplementaryTo(sequence, pos1, pos2)); String sens; if (complementary.charAt(1) == 'Y'){ if (sequences.getSequenceSens(sequence, pos1, pos2).equals("5'3'")){ sens = NucleotidSequences.getDanglingSens(sequence, complementary); if (this.collector.getSecondDanglingValue("","Y", sens) == null){ OptionManagement.logWarning("\n The thermodymamic parameters for x-Y-x/x are missing. Check the second dangling ends parameters."); return true; } } else{ sens = NucleotidSequences.getDanglingSens(complementary, sequence); if (this.collector.getSecondDanglingValue("Y","", sens) == null){ OptionManagement.logWarning("\n The thermodymamic parameters for x-Y-x/x are missing. Check the second dangling ends parameters."); return true; } } } else { if (sequence.charAt(0) == '-'){ complementary = complementary.substring(0, 2); } else{ complementary = complementary.substring(1); } if (sequences.getSequenceSens(sequence, pos1, pos2).equals("5'3'")){ sens = NucleotidSequences.getDanglingSens(sequence, complementary); if (this.collector.getSecondDanglingValue("",complementary, sens) == null){ OptionManagement.logWarning("\n The thermodymamic parameters for x/" + complementary + " are missing. Check the second dangling ends parameters."); return true; } } else{ sens = NucleotidSequences.getDanglingSens(complementary, sequence); if (this.collector.getSecondDanglingValue(complementary,"", sens) == null){ OptionManagement.logWarning("\n The thermodymamic parameters for " + complementary.substring(1) + "/x are missing. Check the second dangling ends parameters."); return true; } } } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/secondDanglingEnds/Serra06DoubleDanglingEnd.java0000644000175000017500000001402512371207646030175 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.secondDanglingEnds; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the second dangling end model ser06. It extends SecondDanglingEndMethod. * * Martin J Serra et al. (2006). Nucleic Acids research 34: 3338-3344 */ public class Serra06DoubleDanglingEnd extends SecondDanglingEndMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for second dangling end */ public static String defaultFileName = "Serra2006doublede.xml"; /** * Full name of the method. */ private static String methodName = "Serra et al. (2006)"; // PatternComputationMethod interface implementation @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); OptionManagement.logMessage("\n The nearest neighbor model for double" + " dangling end is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); result = super.computeThermodynamics(newSequences, pos1, pos2, result); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); String sequence = NucleotidSequences.convertToPyr_Pur(sequences.getSequenceContaining("-", pos1, pos2)); String complementary = NucleotidSequences.convertToPyr_Pur(sequences.getComplementaryTo(sequences.getSequenceContaining("-", pos1, pos2), pos1, pos2)); Thermodynamics doubleDanglingValue; if (sequence.charAt(0) == '-'){ if (complementary.charAt(1) == 'Y' || (complementary.charAt(1) != 'Y' && complementary.charAt(2) == 'Y')){ complementary = complementary.substring(1, 3); } } else { if (complementary.charAt(1) == 'Y' || (complementary.charAt(1) != 'Y' && complementary.charAt(0) == 'Y')){ complementary = complementary.substring(0, 2); } } if (sequences.getSequenceSens(sequences.getSequenceContaining("-", pos1, pos2), pos1, pos2).equals("5'3'")){ doubleDanglingValue = this.collector.getDanglingValue(sequence,complementary); } else{ doubleDanglingValue = this.collector.getDanglingValue(complementary,sequence); } OptionManagement.logMessage("\n" + sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + ": incremented enthalpy = " + doubleDanglingValue.getEnthalpy() + " incremented entropy = " + doubleDanglingValue.getEntropy()); enthalpy += doubleDanglingValue.getEnthalpy(); entropy += doubleDanglingValue.getEntropy(); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); String sequence = NucleotidSequences.convertToPyr_Pur(sequences.getSequenceContaining("-", pos1, pos2)); String complementary = NucleotidSequences.convertToPyr_Pur(sequences.getComplementaryTo(sequences.getSequenceContaining("-", pos1, pos2), pos1, pos2)); if (sequence.charAt(0) == '-'){ if (complementary.charAt(1) == 'Y' || (complementary.charAt(1) != 'Y' && complementary.charAt(2) == 'Y')){ complementary = complementary.substring(1, 3); } } else { if (complementary.charAt(1) == 'Y' || (complementary.charAt(1) != 'Y' && complementary.charAt(0) == 'Y')){ complementary = complementary.substring(0, 2); } } if (sequences.getSequenceSens(sequences.getSequenceContaining("-", pos1, pos2), pos1, pos2).equals("5'3'")){ if (this.collector.getDanglingValue(sequence,complementary) == null){ OptionManagement.logWarning("\n The thermodymamic parameters for " + sequence + "/" + complementary + " are missing. Check the second dangling ends parameters."); return true; } } else{ if (this.collector.getDanglingValue(complementary,sequence) == null){ OptionManagement.logWarning("\n The thermodymamic parameters for " + complementary + "/" + sequence + " are missing. Check the second dangling ends parameters."); return true; } } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/secondDanglingEnds/SecondDanglingEndMethod.java0000644000175000017500000001514412371207646030177 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.secondDanglingEnds; import java.util.HashMap; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.PatternComputationMethod; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; /** * This class represents the second dangling end model. It extends PatternComputation. */ public abstract class SecondDanglingEndMethod extends PatternComputation { // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The thermodynamic parameters for second dangling end of Serra et al." + "(2005 and 2006) is established for RNA sequences."); } if (NucleotidSequences.getDanglingSens(environment.getSequences().getSequence(pos1, pos2), environment.getSequences().getComplementary(pos1, pos2)).equals("5")){ isApplicable = false; OptionManagement.logWarning("\n The thermodynamic parameters for second dangling end of Serra et al." + "(2005 and 2006) is only established for 3' second dangling end."); } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result){ result = computesThermodynamicsSingleDanglingEnd(sequences, pos1, pos2, result); return result; } public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { String gapSequence = sequences.getSequenceContaining("-", pos1, pos2); if (gapSequence.charAt(0) == '-'){ if (this.collector.getDanglingValue(sequences.getSequence(pos1 + 1, pos2),sequences.getComplementary(pos1 + 1, pos2)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + sequences.getSequence(pos1 + 1, pos2) + "/" + sequences.getComplementary(pos1 + 1, pos2) + " are missing. Check the single dangling ends parameters."); return true; } } else{ if (this.collector.getDanglingValue(sequences.getSequence(pos1, pos2 - 1),sequences.getComplementary(pos1, pos2 - 1)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + sequences.getSequence(pos1 + 1, pos2) + "/" + sequences.getComplementary(pos1 + 1, pos2) + " are missing. Check the single dangling ends parameters."); return true; } } return super.isMissingParameters(sequences, pos1, pos2); } @Override public void loadData(HashMap options) { super.loadData(options); String singleDanglingName = options.get(OptionManagement.singleDanglingEndMethod); RegisterMethods register = new RegisterMethods(); PatternComputationMethod singleDangling = register.getPatternComputationMethod(OptionManagement.singleDanglingEndMethod, singleDanglingName); singleDangling.initialiseFileName(singleDanglingName); String fileDoubleDangling = singleDangling.getDataFileName(singleDanglingName); loadFile(fileDoubleDangling, this.collector); } // protected method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ protected int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } // private method /** * computes the enthalpy and entropy of the first dangling end as if the pattern was a single * dangling end. * @param NucleotidSequence sequences : contains the sequences and the duplex * @param pos1 : starting position of the pattern * @param pos2 : ending position of the pattern * @param result : contains the current enthalpy, entropy and melting temperature for this NulceotidSequences. * @return ThermoResult result : contains the computed enthalpy and entropy. */ private ThermoResult computesThermodynamicsSingleDanglingEnd(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { String gapSequence = sequences.getSequenceContaining("-", pos1, pos2); Thermodynamics danglingValue; if (gapSequence.charAt(0) == '-'){ danglingValue = this.collector.getDanglingValue(sequences.getSequence(pos1 + 1, pos2),sequences.getComplementary(pos1 + 1, pos2)); } else{ danglingValue = this.collector.getDanglingValue(sequences.getSequence(pos1, pos2 - 1),sequences.getComplementary(pos1, pos2 - 1)); } double enthalpy = result.getEnthalpy() + danglingValue.getEnthalpy(); double entropy = result.getEntropy() + danglingValue.getEntropy(); OptionManagement.logMessage("\n" + sequences.getSequence(pos1, pos2 - 1) + "/" + sequences.getComplementary(pos1, pos2 - 1) + " : enthalpy = " + danglingValue.getEnthalpy() + " entropy = " + danglingValue.getEntropy()); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } } MELTING5.2.0/src/melting/patternModels/singleBulge/0000755000175000017500000000000012371207646021367 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/singleBulge/Turner99_06SingleBulgeLoop.java0000644000175000017500000001271712371207646027163 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleBulge; import java.util.HashMap; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.PatternComputationMethod; import melting.patternModels.longBulge.Turner99_06LongBulgeLoop; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the single bulge loop model tur06. It extends Turner99_06LongBulgeLoop. * * Douglas M Turner et al (2006). Nucleic Acids Research 34: 4912-4924. * * Douglas M Turner et al (1999). J.Mol.Biol. 288: 911_940. */ public class Turner99_06SingleBulgeLoop extends Turner99_06LongBulgeLoop implements NamedMethod { // Instance variables /** * StringBuffer formulaH : the enthalpy formula */ private static String formulaH = "delat H = H(bulge of 1 initiation) + H(NN intervening)"; /** * Full name of the method. */ private static String methodName = "Turner et al. (1999, 2006)"; // PatternComputationMethod interface implementation @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); OptionManagement.logMessage("\n The nearest neighbor model for single" + " bulge loop is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(formulaH + " (entropy formula is similar)"); OptionManagement.logFileName(this.fileName); result = super.computeThermodynamics(newSequences, pos1, pos2, result); String[] NNNeighbors = newSequences.getSingleBulgeNeighbors(pos1); Thermodynamics NNValue; if (newSequences.getDuplex().get(pos1).isBasePairEqualTo("G", "U") || newSequences.getDuplex().get(pos1+2).isBasePairEqualTo("G", "U")){ NNValue = this.collector.getMismatchValue(NNNeighbors[0], NNNeighbors[1]); } else{ NNValue = this.collector.getNNvalue(NNNeighbors[0], NNNeighbors[1]); } double enthalpy = result.getEnthalpy() + NNValue.getEnthalpy(); double entropy = result.getEntropy() + NNValue.getEntropy(); OptionManagement.logMessage("\n" + NNNeighbors[0] + "/" + NNNeighbors[1] + " : enthalpy = " + NNValue.getEnthalpy() + " entropy = " + NNValue.getEntropy()); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); String[] NNNeighbors = newSequences.getSingleBulgeNeighbors(pos1); if (this.collector.getNNvalue(NNNeighbors[0], NNNeighbors[1]) == null && this.collector.getMismatchValue(NNNeighbors[0], NNNeighbors[1]) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + NNNeighbors[0] + "/" + NNNeighbors[1] + " are missing. Check the single bulge loop thermodynamic parameters."); return true; } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void loadData(HashMap options) { super.loadData(options); String crickName = options.get(OptionManagement.NNMethod); String wobbleName = options.get(OptionManagement.wobbleBaseMethod); RegisterMethods register = new RegisterMethods(); PatternComputationMethod NNMethod = register.getPatternComputationMethod(OptionManagement.NNMethod, crickName); PatternComputationMethod wobbleMethod = register.getPatternComputationMethod(OptionManagement.wobbleBaseMethod, wobbleName); NNMethod.initialiseFileName(crickName); wobbleMethod.initialiseFileName(wobbleName); String NNfile = NNMethod.getDataFileName(crickName); String wobbleFile = wobbleMethod.getDataFileName(wobbleName); loadFile(NNfile, this.collector); loadFile(wobbleFile, this.collector); } // Inherited method. @Override protected boolean isClosingPenaltyNecessary(){ return false; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/singleBulge/Serra07SingleBulgeLoop.java0000644000175000017500000000715712371207646026442 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleBulge; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the single bulge loop model ser07. It extends GlobalSingleBulgeLoopMethod. * * Martin J Serra et al (2007). Biochemistry 46 : 15123-15135 */ public class Serra07SingleBulgeLoop extends GlobalSingleBulgeLoopMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for single bulge loop */ public static String defaultFileName = "Serra2007bulge.xml"; /** * Full name of the method. */ private static String methodName = "Serra et al. (2007)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The single bulge loop parameters of " + "Serra et al. (2007) are originally established " + "for RNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); OptionManagement.logMessage("\n The nearest neighbor model for single" + " bulge loop is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/singleBulge/Santalucia04SingleBulgeLoop.java0000644000175000017500000001161312371207646027437 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleBulge; import java.util.HashMap; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.PatternComputationMethod; import melting.patternModels.longBulge.Santalucia04LongBulgeLoop; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the single bulge loop model san04. It extends Santalucia04LongBulgeLoop. * * Santalucia et al (2004). Annu. Rev. Biophys. Biomol. Struct 33 : 415-440 */ public class Santalucia04SingleBulgeLoop extends Santalucia04LongBulgeLoop implements NamedMethod { // Instance variables /** * StringBuffer formulaH : the enthalpy formula */ private static StringBuffer formulaH = new StringBuffer(); /** * StringBuffer formulaS : the entropy formula */ private static StringBuffer formulaS = new StringBuffer(); /** * Full name of the method. */ private static String methodName = "Santalucia et al. (2004)"; // Santalucia04SingleBulgeLoop constructor public Santalucia04SingleBulgeLoop(){ formulaH.append(formulaEnthalpy); formulaS.append(formulaEntropy); formulaH.append(" + H(intervening NN)"); formulaS.append(" + S(intervening NN)"); } // PatternComputationMethod interface implementation @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); OptionManagement.logMessage("\n The nearest neighbor model for single" + " bulge loop is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); result = super.computeThermodynamics(newSequences, pos1, pos2, result); String[] NNNeighbors = newSequences.getSingleBulgeNeighbors(pos1); Thermodynamics NNValue = this.collector.getNNvalue(NNNeighbors[0], NNNeighbors[1]); double enthalpy = result.getEnthalpy() + NNValue.getEnthalpy(); double entropy = result.getEntropy() + NNValue.getEntropy(); OptionManagement.logMessage("\n NN intervening"+ NNNeighbors[0] + "/" + NNNeighbors[1] +" : enthalpy = " + NNValue.getEnthalpy() + " entropy = " + NNValue.getEntropy()); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); String[] NNNeighbors = newSequences.getSingleBulgeNeighbors(pos1); if (this.collector.getNNvalue(NNNeighbors[0], NNNeighbors[1]) == null){ OptionManagement.logMessage("\n The thermodynamic parameters for " + NNNeighbors[0] + "/" + NNNeighbors[1] + " are missing. Check the single bulge loop parameters."); return true; } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void loadData(HashMap options) { super.loadData(options); String crickName = options.get(OptionManagement.NNMethod); RegisterMethods register = new RegisterMethods(); PatternComputationMethod NNMethod = register.getPatternComputationMethod(OptionManagement.NNMethod, crickName); NNMethod.initialiseFileName(crickName); String NNfile = NNMethod.getDataFileName(crickName); loadFile(NNfile, this.collector); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/singleBulge/GlobalSingleBulgeLoopMethod.java0000644000175000017500000000735512371207646027560 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleBulge; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; /** * This class represents one single bulge loop model. It extends PatternComputation. * Int this model, the penalty for the single bulge loop is a global penalty for the pattern * composed of the single bulge loop surrounded by the adjacent base pairs in the duplex. * * Ex : the thermodynamic parameters for (ATG, T-C) : (T,-) is the single bulge loop, (A,T) and (G,C) * are the adjacent base pairs. * */ public abstract class GlobalSingleBulgeLoopMethod extends PatternComputation{ // PatternComputationMethod interface implementation @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { Thermodynamics singleBulge = this.collector.getSingleBulgeLoopvalue(sequences.getSequence(pos1, pos2), sequences.getComplementary(pos1, pos2)); double enthalpy = result.getEnthalpy() + singleBulge.getEnthalpy(); double entropy = result.getEntropy() + singleBulge.getEntropy(); OptionManagement.logMessage("\n" + sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + " : enthalpy = " + singleBulge.getEnthalpy() + " entropy = " + singleBulge.getEntropy()); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { if (this.collector.getSingleBulgeLoopvalue(sequences.getSequence(pos1, pos2), sequences.getComplementary(pos1, pos2)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + " are missing. Check the single bulge loop parameters."); return true; } return super.isMissingParameters(sequences, pos1, pos2); } // protected method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ protected int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } } MELTING5.2.0/src/melting/patternModels/singleBulge/Tanaka04SingleBulgeLoop.java0000644000175000017500000000715212371207646026555 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleBulge; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the single bulge loop model tan04. It extends GlobalSingleBulgeLoopMethod. * * Tanaka Fumiaki et al (2004). Biochemistry 43 : 7143-7150 */ public class Tanaka04SingleBulgeLoop extends GlobalSingleBulgeLoopMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for single bulge loop */ public static String defaultFileName = "Tanaka2004bulge.xml"; /** * Full name of the method. */ private static String methodName = "Tanaka et al. (2004)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The single bulge loop parameters of " + "Tanaka (2004) are originally established " + "for DNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); OptionManagement.logMessage("\n The nearest neighbor model for single" + " bulge loop is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/singleMismatch/0000755000175000017500000000000012371207646022076 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/singleMismatch/AllawiSantaluciaPeyret97_98_99mm.java0000644000175000017500000001310712371207646030725 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleMismatch; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the single mismatch model allsanpey. It extends PatternComputation. * * Allawi and SantaLucia (1997). Biochemistry 36: 10581-10594. * * Allawi and SantaLucia (1998). Biochemistry 37: 2170-2179. * * Allawi and SantaLucia (1998). Nuc Acids Res 26: 2694-2701. * * Allawi and SantaLucia (1998). Biochemistry 37: 9435-9444. * * Peyret et al. (1999). Biochemistry 38: 3468-3477 */ public class AllawiSantaluciaPeyret97_98_99mm extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch */ public static String defaultFileName = "AllawiSantaluciaPeyret1997_1998_1999mm.xml"; /** * Full name of the method. */ private static String methodName = "Allawi, Santalucia and Peyret" + " (1997,1998,1999)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The single mismatch parameters of " + "Allawi, Santalucia and Peyret are originally established " + "for DNA duplexes."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics mismatchValue; for (int i = pos1; i < pos2; i++){ mismatchValue = collector.getMismatchValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i)); OptionManagement.logMessage("\n" + newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " : enthalpy = " + mismatchValue.getEnthalpy() + " entropy = " + mismatchValue.getEntropy()); enthalpy += mismatchValue.getEnthalpy(); entropy += mismatchValue.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); for (int i = pos1; i < pos2; i++){ if (this.collector.getMismatchValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " are missing. Check the single mismatch parameters"); return true; } } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/singleMismatch/Znosko08mm.java0000644000175000017500000000714212371207646024732 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleMismatch; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the single mismatch model zno08. It extends ZnoskoMethod. * * Brent M Znosko et al (2008). Biochemistry 47: 10178-10187. */ public class Znosko08mm extends ZnoskoMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch */ public static String defaultFileName = "Znosko2008mm.xml"; /** * Full name of the method. */ private static String methodName = "Znosko et al. (2008)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences mismatch = environment.getSequences().getEquivalentSequences("rna"); if (mismatch.calculateNumberOfTerminal("G", "U", pos1, pos2) == 0){ OptionManagement.logWarning("\n The thermodynamic parameters of Znosko (2008)" + "are originally established for single mismatches with GU nearest neighbors."); isApplicable = false; } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(formulaEnthalpy + " (entropy formula is similar)"); OptionManagement.logFileName(this.fileName); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/singleMismatch/ZnoskoMethod.java0000644000175000017500000001432312371207646025370 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleMismatch; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; /** * This class represents the single mismatch model from Znosco et al, 2007, 2008. It extends PatternComputation. */ public abstract class ZnoskoMethod extends PatternComputation{ // Instance variables /** * String formulaEnthalpy : enthalpy formula */ protected static String formulaEnthalpy = "delat H = H(single mismatch N/N) + number AU closing x H(closing AU) + number GU closing x H(closing GU) + H(NNN intervening)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The single mismatches parameter of " + "Znosco et al. are originally established " + "for RNA duplexes."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { Thermodynamics mismatchValue = this.collector.getMismatchParameterValue(sequences.getSequence(pos1 + 1, pos1 + 1), sequences.getComplementary(pos1 + 1, pos1 + 1)); if (mismatchValue == null){ mismatchValue = new Thermodynamics(0,0); } Thermodynamics NNNeighboringValue = this.collector.getMismatchValue(NucleotidSequences.convertToPyr_Pur(sequences.getSequence(pos1, pos2)), NucleotidSequences.convertToPyr_Pur( sequences.getComplementary(pos1, pos2))); if (NNNeighboringValue == null){ NNNeighboringValue = new Thermodynamics(0,0); } OptionManagement.logMessage("\n N/N mismatch " + sequences.getSequence(pos1 + 1, pos1 + 1) + "/" + sequences.getComplementary(pos1 + 1, pos1 + 1) + " : enthalpy = " + mismatchValue.getEnthalpy() + " entropy = " + mismatchValue.getEntropy()); OptionManagement.logMessage("\n NNN intervening " + NucleotidSequences.convertToPyr_Pur(sequences.getSequence(pos1, pos2)) + "/" + NucleotidSequences.convertToPyr_Pur(sequences.getComplementary(pos1, pos2)) + " : enthalpy = " + NNNeighboringValue.getEnthalpy() + " entropy = " + NNNeighboringValue.getEntropy()); double enthalpy = result.getEnthalpy() + mismatchValue.getEnthalpy() + NNNeighboringValue.getEnthalpy(); double entropy = result.getEntropy() + mismatchValue.getEntropy() + NNNeighboringValue.getEntropy(); NucleotidSequences mismatch = sequences.getEquivalentSequences("rna"); double numberAU = mismatch.calculateNumberOfTerminal("A", "U", pos1, pos2); double numberGU = mismatch.calculateNumberOfTerminal("G", "U", pos1, pos2); if (numberAU > 0){ Thermodynamics closingAU = this.collector.getClosureValue("A", "U"); OptionManagement.logMessage("\n" + numberAU + " x AU closing : enthalpy = " + closingAU.getEnthalpy() + " entropy = " + closingAU.getEntropy()); enthalpy += numberAU * closingAU.getEnthalpy(); entropy += numberAU * closingAU.getEntropy(); } if (numberGU > 0){ Thermodynamics closingGU = this.collector.getClosureValue("G", "U"); OptionManagement.logMessage("\n" + numberGU + " x GU closing : enthalpy = " + closingGU.getEnthalpy() + " entropy = " + closingGU.getEntropy()); enthalpy += numberAU * closingGU.getEnthalpy(); entropy += numberAU * closingGU.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences mismatch = sequences.getEquivalentSequences("rna"); if (mismatch.calculateNumberOfTerminal("A", "U", pos1, pos2) > 0){ if (this.collector.getClosureValue("A", "U") == null){ OptionManagement.logWarning("\n The parameters for AU closing base pair are missing. Check the single mismatch parameters."); return true; } } if (mismatch.calculateNumberOfTerminal("G", "U", pos1, pos2) > 0){ if (this.collector.getClosureValue("G", "U") == null){ OptionManagement.logWarning("\n The parameters for GU closing base pair are missing. Check the single mismatch parameters."); return true; } } return super.isMissingParameters(mismatch, pos1, pos2); } // protected method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ protected int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } } MELTING5.2.0/src/melting/patternModels/singleMismatch/Turner06mm.java0000644000175000017500000002016512371207646024724 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleMismatch; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the single mismatch model tur06. It extends PatternComputation. * * Douglas M Turner et al (2006). Nucleic Acids Research 34: 4912-4924. */ public class Turner06mm extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch */ public static String defaultFileName = "Turner1999_2006longmm.xml"; /** * Full name of the method. */ private static String methodName = "Turner et al. (2006)"; /** * String formulaEnthalpy : enthalpy formula */ private static String formulaEnthalpy = "delat H = H(loop initiation n=2) + number AU closing x H(closing AU) + number GU closing x H(closing GU) + H(bonus if GG mismatch) + H(bonus if 5'RU/3'YU)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The single mismatches parameter of " + "Turner et al. (2006) are originally established " + "for RNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences mismatch = sequences.getEquivalentSequences("rna"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(formulaEnthalpy + " (entropy formula is similar)"); OptionManagement.logFileName(this.fileName); Thermodynamics initiationValue = this.collector.getInitiationLoopValue("2"); double enthalpy = result.getEnthalpy() + initiationValue.getEnthalpy(); double entropy = result.getEntropy() + initiationValue.getEntropy(); double numberAU = mismatch.calculateNumberOfTerminal("A", "U", pos1, pos2); double numberGU = mismatch.calculateNumberOfTerminal("G", "U", pos1, pos2); String [] mismatchAcid = mismatch.getLoopFistMismatch(pos1); OptionManagement.logMessage("\n initiation loop of 2 : enthalpy = " + initiationValue.getEnthalpy() + " entropy = " + initiationValue.getEntropy()); if (numberAU > 0){ Thermodynamics closingAU = this.collector.getClosureValue("A", "U"); OptionManagement.logMessage("\n" + numberAU + " x closing AU : enthalpy = " + closingAU.getEnthalpy() + " entropy = " + closingAU.getEntropy()); enthalpy += numberAU * closingAU.getEnthalpy(); entropy += numberAU * closingAU.getEntropy(); } if (numberGU > 0){ Thermodynamics closingGU = this.collector.getClosureValue("G", "U"); OptionManagement.logMessage("\n" + numberGU + " x closing GU : enthalpy = " + closingGU.getEnthalpy() + " entropy = " + closingGU.getEntropy()); enthalpy += numberGU * closingGU.getEnthalpy(); entropy += numberGU * closingGU.getEntropy(); } if (sequences.getDuplex().get(pos1 + 1).isBasePairEqualTo("G", "G")){ Thermodynamics GGMismatch = this.collector.getFirstMismatch("G", "G", "1x1"); OptionManagement.logMessage("\n GG mismatch bonus : enthalpy = " + GGMismatch.getEnthalpy() + " entropy = " + GGMismatch.getEntropy()); enthalpy += GGMismatch.getEnthalpy(); entropy += GGMismatch.getEntropy(); } else if (mismatchAcid[0].equals("RU") && mismatchAcid[1].equals("YU")){ Thermodynamics RUMismatch = this.collector.getFirstMismatch("RU", "YU", "1x1"); OptionManagement.logMessage("\n RU mismatch bonus : enthalpy = " + RUMismatch.getEnthalpy() + " entropy = " + RUMismatch.getEntropy()); enthalpy += RUMismatch.getEnthalpy(); entropy += RUMismatch.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences mismatch = sequences.getEquivalentSequences("rna"); double numberAU = mismatch.calculateNumberOfTerminal("A", "U", pos1, pos2); double numberGU = mismatch.calculateNumberOfTerminal("G", "U", pos1, pos2); String [] mismatchAcid = mismatch.getLoopFistMismatch(pos1); if (this.collector.getInitiationLoopValue("2") == null){ OptionManagement.logWarning("\n The initiation parameters for a loop of 2 are missing. Check the single mismatch parameters."); return true; } if (numberAU > 0){ if (this.collector.getClosureValue("A", "U") == null){ OptionManagement.logWarning("\n The parameters for AU closing base pair are missing. Check the single mismatch parameters."); return true; } } if (numberGU > 0){ if (this.collector.getClosureValue("G", "U") == null){ OptionManagement.logWarning("\n The parameters for GU closing base pair are missing. Check the single mismatch parameters."); return true; } } if (sequences.getDuplex().get(pos1 + 1).isBasePairEqualTo("G", "G")){ if (this.collector.getFirstMismatch("G", "G", "1x1") == null){ OptionManagement.logWarning("\n The bonus parameters for GG mismatch are missing. Check the single mismatch parameters."); return true; } } else if (mismatchAcid[0].equals("RU") && mismatchAcid[1].equals("YU")){ if (this.collector.getFirstMismatch("RU", "YU", "1x1") == null){ OptionManagement.logWarning("\n The bonus parameters for RU/YU mismatch are missing. Check the single mismatch parameters."); return true; } } return super.isMissingParameters(mismatch, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/singleMismatch/Watkins11mm.java0000644000175000017500000001450212371207646025057 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package melting.patternModels.singleMismatch; import java.text.MessageFormat; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the DNA/RNA single mismatch model wat11. It extends * PatternComputation. * * Watkins et al. (2011). Nucleic Acids Research 39: 1894 - 1902. * * @author John Gowers */ public class Watkins11mm extends PatternComputation implements NamedMethod { // Instance variables /** * Default name for the xml file containing the thermodynamic parameters for * a single mismatch in a DNA/RNA duplex. */ public static final String defaultFileName = "Watkins2011mm.xml"; /** * Full name of the method. */ private static String methodName = "Watkins et al. (2011)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if ((environment.getHybridization().equals("dnarna") == false) && (environment.getHybridization().equals("rnadna") == false)) { OptionManagement.logWarning("The single mismatch parameters of" + "Watkins et al. are originally" + "established for DNA/RNA duplexes."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { // Correct the positions if we need to. int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics mismatchValue; for (int i = pos1 ; i < pos2 ; i++) { mismatchValue = collector.getMismatchValue("d" + sequences.getSequenceNNPair(i), "r" + sequences.getComplementaryNNPair(i)); OptionManagement.logMessage( MessageFormat.format("\nd{0}/r{1} : enthalpy = {2} entropy = {3}", new Object[] { sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i), mismatchValue.getEnthalpy(), mismatchValue.getEntropy() })); enthalpy += mismatchValue.getEnthalpy(); entropy += mismatchValue.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { // Correct the positions, if we have to. int[] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; for (int i = pos1 ; i < pos2 ; i++) { if ((this.collector.getMismatchValue("d" + sequences.getSequenceNNPair(i), "r" + sequences.getComplementaryNNPair(i))) == null) { OptionManagement.logWarning( MessageFormat.format("\n The thermodynamic parameters for" + " d{0}/r{1} are missing. Check the" + " single mismatch parameters.", new Object[] { sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i) })); return true; } } return super.isMissingParameters(sequences, pos1, pos2); } @Override public void initialiseFileName(String methodName) { if (this.fileName == null) { this.fileName = defaultFileName; } } // Private methods /** * Corrects the pattern positions in the duplex to have the adjacent base * pair of the pattern included in the subsequence between the positions pos1 * and pos2. * @param pos1 - starting position of the internal loop. * @param pos2 - ending position of the internal loop. * @param duplexLength - total lenfth of the duplex. * @return int[] positions - new positions of the subsequence to have the * pattern surrounded by the adjacent base pairs * in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength) { if (pos1 > 0) { pos1--; } if (pos2 < duplexLength - 1) { pos2++; } int[] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/singleMismatch/Znosko07mm.java0000644000175000017500000000557312371207646024737 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.singleMismatch; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the single mismatch model zno07. It extends ZnoskoMethod. * * Brent M Znosko et al (2007). Biochemistry 46: 13425-13436. */ public class Znosko07mm extends ZnoskoMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for single mismatch */ public static String defaultFileName = "Znosko2007mm.xml"; /** * Full name of the method. */ private static String methodName = "Znosko et al. (2007)"; // PatternComputationMethod interface implementation @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(formulaEnthalpy + " (entropy formula is similar)"); OptionManagement.logFileName(this.fileName); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/longBulge/0000755000175000017500000000000012371207646021045 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/longBulge/Turner99_06LongBulgeLoop.java0000644000175000017500000001775312371207646026324 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.longBulge; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the long bulge loop model tur06. It extends PatternComputation. * * Douglas M Turner et al (2006). Nucleic Acids Research 34: 4912-4924. * * Douglas M Turner et al (1999). J.Mol.Biol. 288: 911_940. */ public class Turner99_06LongBulgeLoop extends PatternComputation implements NamedMethod { // Instance variable /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for long bulge loop */ public static String defaultFileName = "Turner1999_2006longbulge.xml"; /** * String formulaEnthalpy : enthalpy formula */ protected static String formulaEnthalpy = "delat H = H(bulge of n initiation) + number AU closing x H(AU closing) + number GU closing x H(GU closing)"; /** * Full name of the method. */ private static String methodName = "Turner et al. (1999)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The long bulge loop parameters of " + "Turner (1999-2006) are originally established " + "for RNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; OptionManagement.logWarning("\n The long bulge loop model tur06 has not been tested with experimental values."); NucleotidSequences bulgeLoop = sequences.getEquivalentSequences("rna"); OptionManagement.logMessage("\n The long bulge loop model is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(formulaEnthalpy + " (entropy formula is similar)"); OptionManagement.logFileName(this.fileName); String bulgeSize = Integer.toString(Math.abs(pos2 - pos1) - 1); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics initiationBulge = this.collector.getInitiationBulgevalue(bulgeSize); if (initiationBulge == null){ initiationBulge = this.collector.getInitiationBulgevalue(">6"); OptionManagement.logMessage("\n bulge loop of " + bulgeSize + " : enthalpy = " + initiationBulge.getEnthalpy() + " entropy = " + initiationBulge.getEntropy() + " / 310.15 x (8.7 - 1085.5 x ln( bulgeSize / 6)"); enthalpy += initiationBulge.getEnthalpy(); entropy += initiationBulge.getEntropy() / 310.15 * (8.7 - 1085.5 * Math.log( Double.parseDouble(bulgeSize) / 6.0)); } else{ OptionManagement.logMessage("\n bulge loop of " + bulgeSize + " : enthalpy = " + initiationBulge.getEnthalpy() + " entropy = " + initiationBulge.getEntropy()); enthalpy += initiationBulge.getEnthalpy(); entropy += initiationBulge.getEntropy(); } if (isClosingPenaltyNecessary()){ double numberAU = bulgeLoop.calculateNumberOfTerminal("A", "U", pos1, pos2); double numberGU = bulgeLoop.calculateNumberOfTerminal("G", "U", pos1, pos2); if (numberAU > 0){ Thermodynamics closingAU = this.collector.getClosureValue("A", "U"); OptionManagement.logMessage("\n" + numberAU + " x AU closing : enthalpy = " + closingAU.getEnthalpy() + " entropy = " + closingAU.getEntropy()); enthalpy += numberAU * closingAU.getEnthalpy(); entropy += numberAU * closingAU.getEntropy(); } if (numberGU > 0){ Thermodynamics closingGU = this.collector.getClosureValue("G", "U"); OptionManagement.logMessage("\n " + numberGU + " x GU closing : enthalpy = " + closingGU.getEnthalpy() + " entropy = " + closingGU.getEntropy()); enthalpy += numberGU * closingGU.getEnthalpy(); entropy += numberGU * closingGU.getEntropy(); } } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences bulgeLoop = sequences.getEquivalentSequences("rna"); double numberAU = bulgeLoop.calculateNumberOfTerminal("A", "U", pos1, pos2); double numberGU = bulgeLoop.calculateNumberOfTerminal("G", "U", pos1, pos2); boolean isMissingParameters = super.isMissingParameters(sequences, pos1, pos2); if (numberAU > 0){ if (this.collector.getClosureValue("A", "U") == null){ OptionManagement.logWarning("\n The thermodynamic parameters for AU closing base pair are missing. Check the long bulge parameters."); return true; } } if (numberGU > 0){ if (this.collector.getClosureValue("G", "U") == null){ OptionManagement.logWarning("\n The thermodynamic parameters for GU closing base pair are missing. Check the long bulge parameters."); return true; } } String bulgeSize = Integer.toString(Math.abs(pos2 - pos1) - 1); if (this.collector.getInitiationBulgevalue(bulgeSize) == null){ if (this.collector.getInitiationBulgevalue("6") == null){ OptionManagement.logWarning("\n The thermodynamic parameters for a bulge loop of " + bulgeSize + " are missing. Check the long bulge parameters."); return true; } } return isMissingParameters; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // protected method /** * to check if a penalty for the closing base pairs is necessary. * @return true if the pattern is a single bulge loop and false if the * pattern is a long bulge loop */ protected boolean isClosingPenaltyNecessary(){ return true; } // protected method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ protected int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/longBulge/Santalucia04LongBulgeLoop.java0000644000175000017500000001552012371207646026574 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.longBulge; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the long bulge loop model san04. It extends PatternComputation. * * Santalucia et al (2004). Annu. Rev. Biophys. Biomol. Struct 33 : 415-440 */ public class Santalucia04LongBulgeLoop extends PatternComputation implements NamedMethod { // Instance variable /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for long bulge loop */ public static String defaultFileName = "Santalucia2004longbulge.xml"; /** * String formulaEnthalpy : enthalpy formula */ protected static String formulaEnthalpy = "delta H = number AT closing x H(closing AT penalty)"; /** * String formulaEntropy : entropy formula */ protected static String formulaEntropy = "delta S = number AT closing x S(closing AT penalty) + S(bulge loop of n)"; /** * Full name of the method. */ private static String methodName = "Santalucia (2004)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The single bulge loop parameters of " + "Santalucia (2004) are originally established " + "for DNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; OptionManagement.logWarning("\n The long bulge loop model san04 has not been tested with experimental values."); NucleotidSequences bulgeLoop = sequences.getEquivalentSequences("dna"); OptionManagement.logMessage("\n The long bulge loop model is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(formulaEnthalpy + " and " + formulaEntropy); OptionManagement.logFileName(this.fileName); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); double numberAT = bulgeLoop.calculateNumberOfTerminal("A", "T", pos1, pos2); String bulgeSize = Integer.toString(Math.abs(pos2 - pos1) - 1); Thermodynamics bulgeLoopValue = this.collector.getBulgeLoopvalue(bulgeSize); if (bulgeLoopValue == null){ bulgeLoopValue = this.collector.getBulgeLoopvalue("30"); OptionManagement.logMessage("\n bulge loop of " + bulgeSize + " : enthalpy = " + bulgeLoopValue.getEnthalpy() + " entropy = " + bulgeLoopValue.getEntropy() + " - 2.44 x 1.99 x ln(bulgeSize / 30)"); entropy += bulgeLoopValue.getEntropy() - 2.44 * 1.99 * Math.log(Double.parseDouble(bulgeSize) / 30.0); } else { OptionManagement.logMessage("\n bulge loop of " + bulgeSize + " : enthalpy = " + bulgeLoopValue.getEnthalpy() + " entropy = " + bulgeLoopValue.getEntropy()); entropy += bulgeLoopValue.getEntropy(); } if (numberAT> 0 && this.collector.getClosureValue("A", "T") != null){ Thermodynamics closingAT = this.collector.getClosureValue("A", "T"); OptionManagement.logMessage("\n" + numberAT + " x AT closing : enthalpy = " + closingAT.getEnthalpy() + " entropy = " + closingAT.getEntropy()); enthalpy += numberAT * closingAT.getEnthalpy(); enthalpy += numberAT * closingAT.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; boolean isMissingParameters = super.isMissingParameters(sequences, pos1, pos2); NucleotidSequences bulgeLoop = sequences.getEquivalentSequences("dna"); double numberAT = bulgeLoop.calculateNumberOfTerminal("A", "T", pos1, pos2); String bulgeSize = Integer.toString(Math.abs(pos2 - pos1) - 1); if (numberAT > 0){ if (this.collector.getClosureValue("A", "T") == null){ OptionManagement.logWarning("\n The parameters for AT closing base pair are missing. The results can lose accuracy."); } } if (this.collector.getBulgeLoopvalue(bulgeSize) == null){ if (this.collector.getBulgeLoopvalue("30") == null){ OptionManagement.logWarning("\n The parameters for a bulge loop of " + bulgeSize + " are missing. Check the long bulge loop parameters."); return true; } } return isMissingParameters; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // protected method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ protected int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/specificAcids/0000755000175000017500000000000012371207646021660 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/specificAcids/Owczarzy11TandemLockedAcid.java0000644000175000017500000000532112371207646027552 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.specificAcids; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.NamedMethod; import melting.methodInterfaces.PatternComputationMethod; import java.util.HashMap; /** * This class represents the locked nucleic acid (AL, GL, CL or TL) model owc11. It extends PatternComputation. * * McTigue et al.(2004). Biochemistry 43 : 5388-5405 */ public class Owczarzy11TandemLockedAcid extends LockedAcidNNMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid */ public static String defaultFileName = "Owczarzy2011lockedTandemmn.xml"; /** * Full name of the method. */ private static String methodName = "Owczarzy et al. (2011)"; @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } @Override public void loadData(HashMap options) { super.loadData(options); RegisterMethods register = new RegisterMethods(); PatternComputationMethod singleMismatch = register.getPatternComputationMethod(OptionManagement.lockedAcidMethod, "owc11"); singleMismatch.initialiseFileName("owc11"); String fileSingleMismatch = singleMismatch.getDataFileName("owc11"); loadFile(fileSingleMismatch, this.collector); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/specificAcids/Sugimoto01Hydroxyadenine.java0000644000175000017500000002305612371207646027413 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.specificAcids; import java.util.HashMap; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.PatternComputationMethod; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the hydroxyadenine (A*) model sug01. It extends PatternComputation. * * Sugimoto et al.(2001). Nucleic acids research 29 : 3289-3296 */ public class Sugimoto01Hydroxyadenine extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for hydroxyadenine mismatch */ public static String defaultFileName = "Sugimoto2001hydroxyAmn.xml"; /** * Full name of the method. */ private static String methodName = "Sugimoto et al. (2001)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences modified = environment.getSequences().getEquivalentSequences("dna"); if (environment.getHybridization().equals("dnadna") == false) { OptionManagement.logWarning("\n The thermodynamic parameters for 2-hydroxyadenine base of" + "Sugimoto (2001) are established for DNA sequences."); } if (pos1 != 0 && pos2 != modified.getDuplexLength() - 1){ String seq = modified.getSequenceContaining("A*", pos1, pos2); String comp = modified.getComplementaryTo(seq.toString(), pos1, pos2); if (seq.equals("TA*A")== false && seq.equals("GA*C") == false){ isApplicable = false; OptionManagement.logWarning("\n The thermodynamic parameters for 2-hydroxyadenine terminal base of" + "Sugimoto (2001) are established for TA*A/AT or GA*C/CG sequences."); } else if ((seq.equals("TA*A")== true && comp.matches("A[AUTGC] T") == false) || (seq.equals("GA*C") == true && comp.matches("C[ATCGU] G") == false)){ isApplicable = false; OptionManagement.logWarning("\n The thermodynamic parameters for 2-hydroxyadenine terminal base of" + "Sugimoto (2001) are established for TA*A/AT or GA*C/CG sequences."); } else { if ((modified.getDuplex().get(pos1).getTopAcid().equals("T") == false && modified.getDuplex().get(pos1).getTopAcid().equals("G") == false) || (modified.getDuplex().get(pos2).getTopAcid().equals("A") == false && modified.getDuplex().get(pos2).getTopAcid().equals("C") == false)){ isApplicable = false; OptionManagement.logWarning("\n The thermodynamic parameters for 2-hydroxyadenine base of" + "Sugimoto (2001) are established for TA*A/ANT or GA*C/CNG sequences."); } else { if (modified.getDuplex().get(pos1).isComplementaryBasePair() == false || modified.getDuplex().get(pos1).isComplementaryBasePair() == false){ isApplicable = false; OptionManagement.logWarning("\n The thermodynamic parameters for 2-hydroxyadenine base of" + "Sugimoto (2001) are established for TA*A/ANT or GA*C/CNG sequences."); } } } } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); OptionManagement.logMessage("\n The hydroxyadenine model is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); result = computeThermodynamicsWithoutHydroxyadenine(newSequences, pos1, pos2, result); Thermodynamics hydroxyAdenineValue = this.collector.getHydroxyadenosineValue(newSequences.getSequence(pos1,pos2), newSequences.getComplementary(pos1,pos2)); double enthalpy = result.getEnthalpy() + hydroxyAdenineValue.getEnthalpy(); double entropy = result.getEntropy() + hydroxyAdenineValue.getEntropy(); OptionManagement.logMessage("\n" + sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + " : incremented enthalpy = " + hydroxyAdenineValue.getEnthalpy() + " incremented entropy = " + hydroxyAdenineValue.getEntropy()); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); if (pos1 != 0 && pos2 != sequences.getDuplexLength() - 1){ for (int i = pos1; i < pos2; i++){ String[] pair = newSequences.getNNPairWithoutHydroxyA(i); if (this.collector.getNNvalue(pair[0], pair[1]) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + pair[0] + "/" + pair[1] + " are missing. Check the hydroxyadenine parameters."); return true; } } } else { return true; } if (this.collector.getHydroxyadenosineValue(newSequences.getSequence(pos1, pos2), newSequences.getComplementary(pos1,pos2)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + newSequences.getSequence(pos1,pos2) + "/" + newSequences.getComplementary(pos1,pos2) + " are missing. Check the hydroxyadenine parameters."); return true; } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void loadData(HashMap options) { super.loadData(options); String crickName = options.get(OptionManagement.NNMethod); RegisterMethods register = new RegisterMethods(); PatternComputationMethod NNMethod = register.getPatternComputationMethod(OptionManagement.NNMethod, crickName); NNMethod.initialiseFileName(crickName); String NNfile = NNMethod.getDataFileName(crickName); loadFile(NNfile, this.collector); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private method /** * computes the enthalpy and entropy of the crick's pairs composing the pattern as if it was no * hydroxyadenine in the duplex. * @param NucleotidSequence sequences : contains the sequences and the duplex * @param pos1 : starting position of the pattern * @param pos2 : ending position of the pattern * @param result : contains the current enthalpy, entropy and melting temperature for this NulceotidSequences. * @return ThermoResult result : contains the computed enthalpy and entropy. */ private ThermoResult computeThermodynamicsWithoutHydroxyadenine(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result){ double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics NNValue; for (int i = pos1; i < pos2; i++){ String[] pair = sequences.getNNPairWithoutHydroxyA(i); NNValue = this.collector.getNNvalue(pair[0], pair[1]); enthalpy += NNValue.getEnthalpy(); entropy += NNValue.getEntropy(); OptionManagement.logMessage("\n" + pair[0] + "/" + pair[1] + " : enthalpy = " + NNValue.getEnthalpy() + " entropy = " + NNValue.getEntropy()); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 1){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/specificAcids/LockedAcidNNMethod.java0000644000175000017500000001273612371207646026113 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.specificAcids; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; /** * This class represents the locked nucleic acid (AL, GL, CL or TL) model owc11. It extends PatternComputation. * * McTigue et al.(2004). Biochemistry 43 : 5388-5405 */ public abstract class LockedAcidNNMethod extends PatternComputation implements NamedMethod { // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; if (environment.getHybridization().equals("dnadna") == false) { OptionManagement.logWarning("\n The thermodynamic parameters for locked nucleic acids of" + "Owczarzy et al. (2011) are established for DNA sequences."); } if ((pos1 == 0 || pos2 == environment.getSequences().getDuplexLength() - 1) && environment.getSequences().calculateNumberOfTerminal("L", "-", pos1, pos2) > 0){ OptionManagement.logWarning("\n The thermodynamics parameters for locked nucleic acids of " + "McTigue (2004) are not established for terminal locked nucleic acids."); isApplicable = false; } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); OptionManagement.logMessage("\n The locked acid nuceic model is"); OptionManagement.logMethodName(getName()); OptionManagement.logFileName(getDataFileName(getName())); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics lockedAcidValue; for (int i = pos1; i < pos2; i++){ lockedAcidValue = this.collector.getLockedAcidValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i)); OptionManagement.logMessage(newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " : enthalpy = " + lockedAcidValue.getEnthalpy() + " entropy = " + lockedAcidValue.getEntropy()); enthalpy += lockedAcidValue.getEnthalpy(); entropy += lockedAcidValue.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int[] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); for (int i = pos1; i < pos2; i++) { if (this.collector.getLockedAcidValue(sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i)) == null) { OptionManagement.logWarning("\n The thermodynamic parameters for " + sequences.getSequenceNNPair(i) + "/" + sequences.getComplementaryNNPair(i) + "are missing. Check the locked nucleic acid parameters."); return true; } } return super.isMissingParameters(newSequences, pos1, pos2); } // private methods /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public abstract String getName(); } MELTING5.2.0/src/melting/patternModels/specificAcids/McTigue04LockedAcid.java0000644000175000017500000002074312371207646026135 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.specificAcids; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.NamedMethod; import melting.methodInterfaces.PatternComputationMethod; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import java.util.HashMap; /** * This class represents the locked nucleic acid (AL, GL, CL or TL) model mct04. It extends PatternComputation. * * McTigue et al.(2004). Biochemistry 43 : 5388-5405 */ public class McTigue04LockedAcid extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid */ public static String defaultFileName = "McTigue2004lockedmn.xml"; /** * Full name of the method. */ private static String methodName = "McTigue et al. (2004)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; if (environment.getHybridization().equals("dnadna") == false) { OptionManagement.logWarning("\n The thermodynamic parameters for locked nucleic acids of" + "McTigue et al. (2004) are established for DNA sequences."); } if ((pos1 == 0 || pos2 == environment.getSequences().getDuplexLength() - 1) && environment.getSequences().calculateNumberOfTerminal("L", "-", pos1, pos2) > 0){ OptionManagement.logWarning("\n The thermodynamics parameters for locked nucleic acids of " + "McTigue (2004) are not established for terminal locked nucleic acids."); isApplicable = false; } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); OptionManagement.logMessage("\n The locked acid nuceic model is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); result = computeThermodynamicsWithoutLockedNucleicAcid(newSequences, pos1, pos2, result); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics lockedAcidValue; for (int i = pos1; i < pos2; i++){ lockedAcidValue = this.collector.getLockedAcidValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i)); OptionManagement.logMessage(newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " : incremented enthalpy = " + lockedAcidValue.getEnthalpy() + " incremented entropy = " + lockedAcidValue.getEntropy()); enthalpy += lockedAcidValue.getEnthalpy(); entropy += lockedAcidValue.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); for (int i = pos1; i < pos2; i++){ if (this.collector.getNNvalue(newSequences.getSequenceNNPairUnlocked(i), newSequences.getComplementaryNNPairUnlocked(i)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + newSequences.getSequenceNNPairUnlocked(i) + "/" + newSequences.getComplementaryNNPairUnlocked(i) + " are missing. Check the locked nucleic acid parameters."); return true; } if (this.collector.getLockedAcidValue(sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + sequences.getSequenceNNPair(i) + "/" + sequences.getComplementaryNNPair(i) + "are missing. Check the locked nucleic acid parameters."); return true; } } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void loadData(HashMap options) { super.loadData(options); String crickName = options.get(OptionManagement.NNMethod); RegisterMethods register = new RegisterMethods(); PatternComputationMethod NNMethod = register.getPatternComputationMethod(OptionManagement.NNMethod, crickName); NNMethod.initialiseFileName(crickName); String NNfile = NNMethod.getDataFileName(crickName); loadFile(NNfile, this.collector); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private methods /** * computes the enthalpy and entropy of the crick's pairs composing the pattern as if it was no * locked nucleic acid in the duplex. * @param NucleotidSequence sequences : contains the sequences and the duplex * @param pos1 : starting position of the pattern * @param pos2 : ending position of the pattern * @param result : contains the current enthalpy, entropy and melting temperature for this NulceotidSequences. * @return ThermoResult result : contains the computed enthalpy and entropy. */ private ThermoResult computeThermodynamicsWithoutLockedNucleicAcid(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result){ NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); for (int i = pos1; i < pos2; i++){ Thermodynamics firstNNValue = collector.getNNvalue(newSequences.getSequenceNNPairUnlocked(i), newSequences.getComplementaryNNPairUnlocked(i)); OptionManagement.logMessage(newSequences.getSequenceNNPairUnlocked(i) + "/" + newSequences.getComplementaryNNPairUnlocked(i) + " : incremented enthalpy = " + firstNNValue.getEnthalpy() + " incremented entropy = " + firstNNValue.getEntropy()); enthalpy += firstNNValue.getEnthalpy(); entropy += firstNNValue.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/specificAcids/Owczarzy11SingleMismatchLockedAcid.java0000644000175000017500000000630512371207646031254 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.specificAcids; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.NamedMethod; import melting.methodInterfaces.PatternComputationMethod; import java.util.HashMap; /** * This class represents the locked nucleic acid (AL, GL, CL or TL) model owc11. It extends PatternComputation. * * McTigue et al.(2004). Biochemistry 43 : 5388-5405 */ public class Owczarzy11SingleMismatchLockedAcid extends LockedAcidNNMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid */ public static String defaultFileName = "Owczarzy2011lockedmmn.xml"; /** * Full name of the method. */ private static String methodName = "Owczarzy et al. (2011)"; @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } @Override public void loadData(HashMap options) { super.loadData(options); // load single mismatch parameters (fixed to owc11 because need the formula owc11) RegisterMethods register = new RegisterMethods(); PatternComputationMethod singleMismatch = register.getPatternComputationMethod(OptionManagement.lockedAcidMethod, "owc11"); singleMismatch.initialiseFileName("owc11"); String fileSingleMismatch = singleMismatch.getDataFileName("owc11"); loadFile(fileSingleMismatch, this.collector); // load tandem parameters (fixed to owc11 because need the formula owc11) PatternComputationMethod tandemMismatch = register.getPatternComputationMethod(OptionManagement.tandemLockedAcidMethod, "owc11"); tandemMismatch.initialiseFileName("owc11"); String fileTandemMismatch = tandemMismatch.getDataFileName("owc11"); loadFile(fileTandemMismatch, this.collector); } } MELTING5.2.0/src/melting/patternModels/specificAcids/Owczarzy11LockedAcid.java0000644000175000017500000001374212371207646026427 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.specificAcids; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; /** * This class represents the locked nucleic acid (AL, GL, CL or TL) model owc11. It extends PatternComputation. * * McTigue et al.(2004). Biochemistry 43 : 5388-5405 */ public class Owczarzy11LockedAcid extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for locked nucleic acid */ public static String defaultFileName = "Owczarzy2011lockedmn.xml"; /** * Full name of the method. */ private static String methodName = "Owczarzy et al. (2011)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; if (environment.getHybridization().equals("dnadna") == false) { OptionManagement.logWarning("\n The thermodynamic parameters for locked nucleic acids of" + "Owczarzy et al. (2011) are established for DNA sequences."); } if ((pos1 == 0 || pos2 == environment.getSequences().getDuplexLength() - 1) && environment.getSequences().calculateNumberOfTerminal("L", "-", pos1, pos2) > 0){ OptionManagement.logWarning("\n The thermodynamics parameters for locked nucleic acids of " + "McTigue (2004) are not established for terminal locked nucleic acids."); isApplicable = false; } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); OptionManagement.logMessage("\n The locked acid nuceic model is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); Thermodynamics lockedAcidValue; for (int i = pos1; i < pos2; i++){ lockedAcidValue = this.collector.getLockedAcidValue(newSequences.getSequenceNNPair(i), newSequences.getComplementaryNNPair(i)); OptionManagement.logMessage(newSequences.getSequenceNNPair(i) + "/" + newSequences.getComplementaryNNPair(i) + " : enthalpy = " + lockedAcidValue.getEnthalpy() + " entropy = " + lockedAcidValue.getEntropy()); enthalpy += lockedAcidValue.getEnthalpy(); entropy += lockedAcidValue.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int[] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); for (int i = pos1; i < pos2; i++) { if (this.collector.getLockedAcidValue(sequences.getSequenceNNPair(i), sequences.getComplementaryNNPair(i)) == null) { OptionManagement.logWarning("\n The thermodynamic parameters for " + sequences.getSequenceNNPair(i) + "/" + sequences.getComplementaryNNPair(i) + "are missing. Check the locked nucleic acid parameters."); return true; } } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private methods /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/specificAcids/Asanuma05Azobenzene.java0000644000175000017500000001315412371207646026302 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.specificAcids; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the azobenzene (X_C or X_T) model asa05. It extends PatternComputation. * * Asanuma et al. (2005). Nucleic acids Symposium Series 49 : 35-36 */ public class Asanuma05Azobenzene extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for azobenzene */ /** * Full name of the method. */ private static String methodName = "Asanuma et al. (2005)"; public static String defaultFileName = "Asanuma2005azobenmn.xml"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences modified = environment.getSequences().getEquivalentSequences("dna"); if (environment.getHybridization().equals("dnadna") == false) { OptionManagement.logWarning("\n The thermodynamic parameters for azobenzene of" + "Asanuma (2005) are established for DNA sequences."); } if (modified.calculateNumberOfTerminal("X", " ", pos1, pos2) > 0){ OptionManagement.logWarning("\n The thermodynamics parameters for azobenzene of " + "Asanuma (2005) are not established for terminal benzenes."); isApplicable = false; } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; Thermodynamics azobenzeneValue = this.collector.getAzobenzeneValue(sequences.getSequence(pos1, pos2,"dna"), sequences.getComplementary(pos1, pos2,"dna")); OptionManagement.logMessage("\n The azobenzene model is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); OptionManagement.logMessage(sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + " : enthalpy = " + azobenzeneValue.getEnthalpy() + " entropy = " + azobenzeneValue.getEntropy()); double enthalpy = result.getEnthalpy() + azobenzeneValue.getEnthalpy(); double entropy = result.getEntropy() + azobenzeneValue.getEntropy(); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); if (this.collector.getAzobenzeneValue(newSequences.getSequence(pos1,pos2),newSequences.getComplementary(pos1,pos2)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + newSequences.getSequence(pos1,pos2) + "/" + newSequences.getComplementary(pos1,pos2)+ " are missing. Check the azobenzene parameters."); return true; } return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/cngPatterns/0000755000175000017500000000000012371207646021417 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/cngPatterns/Broda05CNGRepeats.java0000644000175000017500000001127712371207646025342 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.cngPatterns; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the CNG repeats model bro05. It extends PatternComputation. * * Broda et al (2005). Biochemistry 44: 10873-10882. */ public class Broda05CNGRepeats extends PatternComputation implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for CNG repeats */ public static String defaultFileName = "Broda2005CNG.xml"; /** * Full name of the method. */ private static String methodName = "Broda et al. (2005)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The nearest neighbor model for CNG repeats of Broda et al." + "(2005) is only established for RNA sequences."); } if (environment.getSequences().getSequence().charAt(pos1) != 'G' && environment.getSequences().getSequence().charAt(pos2) != 'C'){ OptionManagement.logWarning("\n The thermodynamic parameters for CNG repeats of Broda et al." + "(2005) are only established for RNA sequences. The sequence must begin with a G/C base pair and end with a C/G base pair."); } if (environment.isSelfComplementarity() == false){ OptionManagement.logWarning("\n The thermodynamic parameters for CNG repeats of Broda et al." + "(2005) are only established for self complementary RNA sequences."); isApplicable = false; } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMessage("\n CNG model :"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); int repeats = (pos2 - pos1 - 1) / 3; Thermodynamics CNGValue = this.collector.getCNGvalue(Integer.toString(repeats), sequences.getSequence(pos1 + 1, pos1 + 3,"rna")); double enthalpy = result.getEnthalpy() + CNGValue.getEnthalpy(); double entropy = result.getEntropy() + CNGValue.getEntropy(); result.setEnthalpy(enthalpy); result.setEntropy(entropy); OptionManagement.logMessage("\n Structure (" + sequences.getSequence(pos1 + 1, pos1 + 3) + ")" + repeats + " : " + "enthalpy = " + CNGValue.getEnthalpy() + " entropy = " + CNGValue.getEntropy()); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int repeats = (sequences.getDuplexLength() - 2) / 3; boolean isMissing = super.isMissingParameters(sequences, pos1, pos2); if (this.collector.getCNGvalue(Integer.toString(repeats), sequences.getSequence(pos1 + 1, pos1 + 3, "rna")) == null){ OptionManagement.logWarning("/n The thermodynamic parameters for " + repeats + sequences.getSequence(pos1 + 1, pos1 + 3, "rna") + " are missing."); isMissing = true; } return isMissing; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/InternalLoops/0000755000175000017500000000000012371207646021720 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/InternalLoops/Turner06InternalLoop.java0000644000175000017500000002570412371207646026547 0ustar marinemarine /* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.InternalLoops; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the internal loop model tur06. It extends PatternComputation. * * Douglas M Turner et al (2006). Nucleic Acids Research 34: 4912-4924. */ public class Turner06InternalLoop extends PatternComputation implements NamedMethod { // Instance variable /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for internal loop */ public static String defaultFileName = "Turner1999_2006longmm.xml"; /** * String formulaEnthalpy : enthalpy formula */ private static String formulaEnthalpy = "delat H = [H(first mismath) if loop length of 1 x n, n <= 2 or 2 x n, n != 2] + H(initiation loop of n) + (n1 - n2) x H(asymmetric loop) + number AU closing x H(closing AU) + number GU closing x H(closing GU)"; /** * Full name of the method. */ private static String methodName = "Turner et al. (2006)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; String loopType = environment.getSequences().getInternalLoopType(pos1,pos2); if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning(" \n The internal loop parameters of " + "Turner et al. (2006) are originally established " + "for RNA sequences."); } if (loopType.charAt(0) == '3' && loopType.charAt(2) == '3' && environment.getSequences().getDuplex().get(pos1 + 2).isBasePairEqualTo("A", "G")){ OptionManagement.logWarning(" \n The thermodynamic parameters of Turner (2006) excluded" + "3 x 3 internal loops with a middle GA pair. The middle GA pair is shown to enhance " + "stability and this extra stability cannot be predicted by this nearest neighbor" + "parameter set."); isApplicable = false; } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences internalLoop = sequences.getEquivalentSequences("rna"); OptionManagement.logMessage("\n The internal loop model is"); OptionManagement.logMethodName(methodName); OptionManagement.logFileName(this.fileName); double saltIndependentEntropy = result.getSaltIndependentEntropy(); double enthalpy = result.getEnthalpy(); double entropy = result.getEntropy(); boolean needFirstMismatchEnergy = true; String loopType = sequences.getInternalLoopType(pos1, pos2); String [] mismatch = internalLoop.getLoopFistMismatch(pos1); double numberAU = internalLoop.calculateNumberOfTerminal("A", "U", pos1, pos2); double numberGU = internalLoop.calculateNumberOfTerminal("G", "U", pos1, pos2); if (loopType.charAt(0) == '1' && Integer.parseInt(loopType.substring(2, 3)) > 2){ needFirstMismatchEnergy = false; } int loopLength = sequences.computesInternalLoopLength(pos1, pos2); Thermodynamics initiationLoop = this.collector.getInitiationLoopValue(Integer.toString(loopLength)); if (initiationLoop != null){ OptionManagement.logMessage("\n" + loopType + "Internal loop : enthalpy = " + initiationLoop.getEnthalpy() + " entropy = " + initiationLoop.getEntropy()); enthalpy += initiationLoop.getEnthalpy(); if (loopLength > 4){ saltIndependentEntropy += initiationLoop.getEntropy(); } else { entropy += initiationLoop.getEntropy(); } } else { initiationLoop = this.collector.getInitiationLoopValue(">6"); OptionManagement.logMessage("\n " + loopType + "Internal loop : enthalpy = " + initiationLoop.getEnthalpy() + " entropy = " + initiationLoop.getEntropy() + " - (1.08 x ln(loopLength / 6)) / 310.15"); enthalpy += initiationLoop.getEnthalpy(); if (loopLength > 4){ saltIndependentEntropy += initiationLoop.getEntropy() - (1.08 * Math.log(loopLength / 6.0)) / 310.15; } else { entropy += initiationLoop.getEntropy() - (1.08 * Math.log(loopLength / 6.0)) / 310.15; } } if (numberAU > 0){ Thermodynamics closureAU = this.collector.getClosureValue("A", "U"); OptionManagement.logMessage("\n" + numberAU + " x AU closure : enthalpy = " + closureAU.getEnthalpy() + " entropy = " + closureAU.getEntropy()); enthalpy += numberAU * closureAU.getEnthalpy(); entropy += numberAU * closureAU.getEntropy(); } if (numberGU > 0){ Thermodynamics closureGU = this.collector.getClosureValue("G", "U"); OptionManagement.logMessage("\n" + numberGU + " x GU closure : enthalpy = " + closureGU.getEnthalpy() + " entropy = " + closureGU.getEntropy()); enthalpy += numberGU * closureGU.getEnthalpy(); entropy += numberGU * closureGU.getEntropy(); } if (sequences.isAsymetricInternalLoop(pos1, pos2)){ Thermodynamics asymmetry = this.collector.getAsymmetry(); int asymetricValue = Math.abs(Integer.parseInt(loopType.substring(0, 1)) - Integer.parseInt(loopType.substring(2, 3))); OptionManagement.logMessage("\n" + asymetricValue + " x asymmetry : enthalpy = " + asymmetry.getEnthalpy() + " entropy = " + asymmetry.getEntropy()); enthalpy += asymetricValue * asymmetry.getEnthalpy(); if (loopLength > 4){ saltIndependentEntropy += asymetricValue * asymmetry.getEntropy(); } else { entropy += asymetricValue * asymmetry.getEntropy(); } } if (needFirstMismatchEnergy == true){ Thermodynamics firstMismatch; if ((mismatch[0].charAt(1) == 'G' && mismatch[1].charAt(1) == 'G') || (mismatch[0].charAt(1) == 'U' && mismatch[1].charAt(1) == 'U')){ if (this.collector.getFirstMismatch(mismatch[0].substring(1, 2), mismatch[1].substring(1, 2), loopType) == null){ firstMismatch = new Thermodynamics(0.0,0.0); } else{ firstMismatch = this.collector.getFirstMismatch(mismatch[0].substring(1, 2), mismatch[1].substring(1, 2), loopType); } OptionManagement.logMessage("\n First mismatch : " + mismatch[0].substring(1, 2) + "/" + mismatch[1].substring(1, 2) + " : enthalpy = " + firstMismatch.getEnthalpy() + " entropy = " + firstMismatch.getEntropy()); } else { if (this.collector.getFirstMismatch(mismatch[0], mismatch[1], loopType) == null){ firstMismatch = new Thermodynamics(0.0,0.0); } else{ firstMismatch = this.collector.getFirstMismatch(mismatch[0], mismatch[1], loopType); } OptionManagement.logMessage("\n First mismatch : " + mismatch[0] + "/" + mismatch[1] + " : enthalpy = " + firstMismatch.getEnthalpy() + " entropy = " + firstMismatch.getEntropy()); } enthalpy += firstMismatch.getEnthalpy(); entropy += firstMismatch.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); result.setSaltIndependentEntropy(saltIndependentEntropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); boolean isMissingParameters = super.isMissingParameters(newSequences, pos1, pos2); if (this.collector.getInitiationLoopValue(Integer.toString(sequences.computesInternalLoopLength(pos1,pos2))) == null){ if (this.collector.getInitiationLoopValue("6") == null){ OptionManagement.logWarning("\n The thermodynamic parameters for internal loop of 6 are missing. Check the internal loop parameters."); return true; } } if (newSequences.calculateNumberOfTerminal("A", "U", pos1, pos2) > 0){ if (this.collector.getClosureValue("A", "U") == null){ OptionManagement.logWarning("\n The thermodynamic parameters for AU closing are missing. Check the internal loop parameters."); return true; } } if (newSequences.calculateNumberOfTerminal("G", "U", pos1, pos2) > 0){ if (this.collector.getClosureValue("G", "U") == null){ OptionManagement.logWarning("\n The thermodynamic parameters for GU closing are missing. Check the internal loop parameters."); return true; } } if (sequences.isAsymetricInternalLoop(pos1, pos2)){ if (this.collector.getAsymmetry() == null){ OptionManagement.logWarning("\n The thermodynamic parameters for asymetric loop are missing. Check the internal loop parameters."); return true; } } return isMissingParameters; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/InternalLoops/Znosko071x2Loop.java0000644000175000017500000002034512371207646025406 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.InternalLoops; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the 1x2 internal loop model zno07. It extends PatternComputation. * * Brent M Znosko et al (2007). Biochemistry 46: 14715-14724. */ public class Znosko071x2Loop extends PatternComputation implements NamedMethod { // Instance variable /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for internal loop */ public static String defaultFileName = "Znosko20071x2loop.xml"; /** * String formulaEnthalpy : enthalpy formula */ private static String formulaEnthalpy = "delat H = H(first mismath) + H(initiation 1x2 loop) + number AU closing x H(closing AU) + number GU closing x H(closing GU)"; /** * Full name of the method. */ private static String methodName = "Znosko et al. (2007)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; String loopType = environment.getSequences().getInternalLoopType(pos1,pos2); if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The internal 1x2 loop parameters of " + "Znosko et al. (2007) are originally established " + "for RNA sequences."); } boolean isApplicable = super.isApplicable(environment, pos1, pos2); if (loopType.equals("1x2") == false && loopType.equals("2x1") == false){ OptionManagement.logWarning("\n The thermodynamic parameters of Znosko et al. (2007) are" + "established only for 1x2 internal loop."); isApplicable = false; } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences internalLoop = sequences.getEquivalentSequences("rna"); OptionManagement.logMessage("\n The 1 x 2 internal loop model is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(formulaEnthalpy + " (entropy formula is similar)"); OptionManagement.logFileName(this.fileName); String [] mismatch = internalLoop.getLoopFistMismatch(pos1); double numberAU = internalLoop.calculateNumberOfTerminal("A", "U", pos1, pos2); double numberGU = internalLoop.calculateNumberOfTerminal("G", "U", pos1, pos2); Thermodynamics initiationLoop = this.collector.getInitiationLoopValue(); OptionManagement.logMessage("\n 1x2 Internal loop : enthalpy = " + initiationLoop.getEnthalpy() + " entropy = " + initiationLoop.getEntropy()); double enthalpy = result.getEnthalpy() + initiationLoop.getEnthalpy(); double entropy = result.getEntropy() + initiationLoop.getEntropy(); Thermodynamics firstMismatch; if (sequences.getDuplex().get(pos1 + 1).isBasePairEqualTo("G", "A")){ if (this.collector.getFirstMismatch("A", "G_not_RA/YG", "1x2") == null){ firstMismatch = new Thermodynamics(0,0); } else { firstMismatch = this.collector.getFirstMismatch("A", "G_not_RA/YG", "1x2"); } OptionManagement.logMessage("\n First mismatch A/G, not RA/YG : enthalpy = " + firstMismatch.getEnthalpy() + " entropy = " + firstMismatch.getEntropy()); } else { if (this.collector.getFirstMismatch(mismatch[0], mismatch[1], "1x2") == null){ firstMismatch = new Thermodynamics(0,0); } else { firstMismatch = this.collector.getFirstMismatch(mismatch[0], mismatch[1], "1x2"); } OptionManagement.logMessage("\n First mismatch " + mismatch[0] + "/" + mismatch[1] + " : enthalpy = " + firstMismatch.getEnthalpy() + " entropy = " + firstMismatch.getEntropy()); } enthalpy += firstMismatch.getEnthalpy(); entropy += firstMismatch.getEntropy(); if (numberAU > 0){ Thermodynamics closureAU = this.collector.getClosureValue("A", "U"); OptionManagement.logMessage("\n" + numberAU + " x AU closure : enthalpy = " + closureAU.getEnthalpy() + " entropy = " + closureAU.getEntropy()); enthalpy += numberAU * closureAU.getEnthalpy(); entropy += numberAU * closureAU.getEntropy(); } if (numberGU > 0){ Thermodynamics closureGU = this.collector.getClosureValue("G", "U"); OptionManagement.logMessage("\n" + numberGU + " x GU closure : enthalpy = " + closureGU.getEnthalpy() + " entropy = " + closureGU.getEntropy()); enthalpy += numberGU * closureGU.getEnthalpy(); entropy += numberGU * closureGU.getEntropy(); } result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences internalLoop = sequences.getEquivalentSequences("rna"); boolean isMissingParameters = super.isMissingParameters(sequences, pos1, pos2); if (this.collector.getInitiationLoopValue() == null){ OptionManagement.logWarning("\n The thermodynamic parameters for loop initiation are missing. Check the internal loop parameters."); return true; } if (internalLoop.calculateNumberOfTerminal("A", "U", pos1, pos2) > 0){ if (this.collector.getClosureValue("A", "U") == null){ OptionManagement.logWarning("\n The thermodynamic parameters for AU closing are missing. Check the internal loop parameters."); return true; } } if (internalLoop.calculateNumberOfTerminal("G", "U", pos1, pos2) > 0){ if (this.collector.getClosureValue("G", "U") == null){ OptionManagement.logWarning("\n The thermodynamic parameters for GU closing are missing. Check the internal loop parameters."); return true; } } return isMissingParameters; } // private method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/InternalLoops/Santalucia04InternalLoop.java0000644000175000017500000002204212371207646027342 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.InternalLoops; import java.util.HashMap; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.PatternComputationMethod; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the internal loop model san04. It extends PatternComputation. * * Santalucia et al (2004). Annu. Rev. Biophys. Biomol. Struct 33 : 415-440 */ public class Santalucia04InternalLoop extends PatternComputation implements NamedMethod { // Instance variable /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for internal loop */ public static String defaultFileName = "Santalucia2004longmm.xml"; /** * String formulaEnthalpy : enthalpy formula */ private static String formulaEnthalpy = "delat H = H(right terminal mismath) + H(left terminal mismatch) + H(asymmetric loop)"; /** * String formulaEntropy : entropy formula */ private static String formulaEntropy = "delat S = S(right terminal mismath) + S(left terminal mismatch) + S(asymmetric loop) + S(loop)"; /** * Full name of the method. */ private static String methodName = "Santalucia (2004)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, environment.getSequences().getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The internal loop parameters of " + "Santalucia (2004) are originally established " + "for DNA sequences."); } boolean isApplicable = super.isApplicable(environment, pos1, pos2); if (environment.getSequences().computesInternalLoopLength(pos1, pos2) == 2){ OptionManagement.logWarning("\n The internal loop parameter of Santalucia (2004) are not estblished for single mismatches."); isApplicable = false; } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; OptionManagement.logWarning("\n The internal loop model san04 has not been tested with experimental values."); NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); OptionManagement.logMessage("\n The internal loop model is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(formulaEnthalpy); OptionManagement.logMessage(formulaEntropy); OptionManagement.logFileName(this.fileName); Thermodynamics rightMismatch = collector.getMismatchValue(newSequences.getSequenceNNPair(pos1), newSequences.getComplementaryNNPair(pos1)); Thermodynamics leftMismatch = collector.getMismatchValue(newSequences.getSequenceNNPair(pos2 - 1), newSequences.getComplementaryNNPair(pos2 - 1)); OptionManagement.logMessage("\n Right terminal mismatch : " + newSequences.getSequenceNNPair(pos1) + "/" + newSequences.getComplementaryNNPair(pos1) + " : enthalpy = " + rightMismatch.getEnthalpy() + " entropy = " + rightMismatch.getEntropy()); OptionManagement.logMessage("Left terminal mismatch : " + newSequences.getSequenceNNPair(pos2 - 1) + "/" + newSequences.getComplementaryNNPair(pos2 - 1) + " : enthalpy = " + leftMismatch.getEnthalpy() + " entropy = " + leftMismatch.getEntropy()); double saltIndependentEntropy = result.getSaltIndependentEntropy(); double enthalpy = result.getEnthalpy() + rightMismatch.getEnthalpy() + leftMismatch.getEnthalpy(); double entropy = result.getEntropy() + rightMismatch.getEntropy() + leftMismatch.getEntropy(); int loopLength = newSequences.computesInternalLoopLength(pos1, pos2); Thermodynamics internalLoop = collector.getInternalLoopValue(Integer.toString(loopLength)); if (internalLoop != null){ OptionManagement.logMessage("\n Internal loop of" + loopLength + " : enthalpy = " + internalLoop.getEnthalpy() + " entropy = " + internalLoop.getEntropy()); if (loopLength > 4){ saltIndependentEntropy += internalLoop.getEntropy(); } else { entropy += internalLoop.getEntropy(); } } else { double value = collector.getInternalLoopValue("30").getEntropy() + 2.44 * 1.99 * Math.log(loopLength/30.0); OptionManagement.logMessage("\n Internal loop of" + loopLength + " : enthalpy = 0" + " entropy = " + value); if (loopLength > 4){ saltIndependentEntropy += value; } else { entropy += value; } } if (newSequences.isAsymetricInternalLoop(pos1, pos2)){ Thermodynamics asymmetry = collector.getAsymmetry(); OptionManagement.logMessage("\n asymmetry : enthalpy = " + asymmetry.getEnthalpy() + " entropy = " + asymmetry.getEntropy()); enthalpy += asymmetry.getEnthalpy(); if (loopLength > 4){ saltIndependentEntropy += asymmetry.getEntropy(); } else { entropy += asymmetry.getEntropy(); } } result.setEnthalpy(enthalpy); result.setEntropy(entropy); result.setSaltIndependentEntropy(saltIndependentEntropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); boolean isMissingParameters = super.isMissingParameters(newSequences, pos1, pos2); if (this.collector.getInternalLoopValue(Integer.toString(newSequences.computesInternalLoopLength(pos1,pos2))) == null){ if (this.collector.getInitiationLoopValue("30") == null){ OptionManagement.logWarning("\n The thermodynamic parameters for internal loop of 30 are missing. Check the internal loop parameters."); return true; } } if (newSequences.isAsymetricInternalLoop(pos1, pos2)){ if (collector.getAsymmetry() == null) { OptionManagement.logWarning("\n The thermodynamic parameters for loop asymetry are missing. Check the internal loop parameters."); isMissingParameters = true; } } return isMissingParameters; } @Override public void loadData(HashMap options) { super.loadData(options); String singleMismatchName = options.get(OptionManagement.singleMismatchMethod); RegisterMethods register = new RegisterMethods(); PatternComputationMethod singleMismatch = register.getPatternComputationMethod(OptionManagement.singleMismatchMethod, singleMismatchName); singleMismatch.initialiseFileName(singleMismatchName); String fileSingleMismatch = singleMismatch.getDataFileName(singleMismatchName); loadFile(fileSingleMismatch, this.collector); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } // private method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ private int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/longDanglingEnds/0000755000175000017500000000000012371207646022344 5ustar marinemarineMELTING5.2.0/src/melting/patternModels/longDanglingEnds/Sugimoto02DNADanglingEnd.java0000644000175000017500000000665312371207646027607 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.longDanglingEnds; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the long dangling end model sugdna02 (for long poly A only). It extends SugimotoLongDanglingEndMethod. */ public class Sugimoto02DNADanglingEnd extends SugimotoLongDanglingEndMethod implements NamedMethod { // Instance variables /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for long dangling end * (just long poly A) */ public static String defaultFileName = "Sugimoto2002longdde.xml"; /** * Full name of the method. */ private static String methodName = "Omichi et al. (2002) (DNA duplexes)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The following thermodynamic parameters for long dangling end of Sugimoto et al." + "(2002) are established for DNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("dna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/longDanglingEnds/SugimotoLongDanglingEndMethod.java0000644000175000017500000001100312371207646031064 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.longDanglingEnds; import melting.Environment; import melting.ThermoResult; import melting.Thermodynamics; import melting.configuration.OptionManagement; import melting.patternModels.PatternComputation; import melting.sequences.NucleotidSequences; /** * This class represents the long dangling end model (for long poly A only)from Sugimoto et al. 2002. * It extends PatternComputation. * * Sugimoto et al. (2002). J. Am. Chem. Soc. 124: 10367-10372 */ public abstract class SugimotoLongDanglingEndMethod extends PatternComputation { // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { boolean isApplicable = super.isApplicable(environment, pos1, pos2); if (environment.isSelfComplementarity() == false){ OptionManagement.logWarning("\n The Thermodynamic parameters for long dangling end of Sugimoto et al." + "(2002) is only established for self-complementary sequences."); } for (int i = pos1; i <= pos2; i++){ if (environment.getSequences().getDuplex().get(i).isBasePairEqualTo("A", "-") == false){ isApplicable = false; OptionManagement.logWarning("\n The thermodynamic parameters for long dangling end of Sugimoto et al." + "(2002) is only established for sequences with poly-A dangling ends."); } } return isApplicable; } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { OptionManagement.logMessage("\n The long dangling end model is from Sugimoto et al. (2002). (delta delta H and delta delta S)"); OptionManagement.logMessage("\n File name : " + this.fileName); Thermodynamics longDangling = this.collector.getDanglingValue(sequences.getSequence(pos1, pos2), sequences.getComplementary(pos1, pos2)); double enthalpy = result.getEnthalpy() + longDangling.getEnthalpy(); double entropy = result.getEntropy() + longDangling.getEntropy(); OptionManagement.logMessage(sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + " : enthalpy = " + longDangling.getEnthalpy() + " entropy = " + longDangling.getEntropy()); result.setEnthalpy(enthalpy); result.setEntropy(entropy); return result; } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { if (this.collector.getDanglingValue(sequences.getSequence(pos1, pos2), sequences.getComplementary(pos1, pos2)) == null){ OptionManagement.logWarning("\n The thermodynamic parameters for " + sequences.getSequence(pos1, pos2) + "/" + sequences.getComplementary(pos1, pos2) + " are missing. Check the long dangling ends parameters."); return true; } return super.isMissingParameters(sequences, pos1, pos2); } // protected method /** * corrects the pattern positions in the duplex to have the adjacent * base pair of the pattern included in the subsequence between the positions pos1 and pos2 * @param pos1 : starting position of the internal loop * @param pos2 : ending position of the internal loop * @param duplexLength : total length of the duplex * @return int [] positions : new positions of the subsequence to have the pattern surrounded by the * adjacent base pairs in the duplex. */ protected int[] correctPositions(int pos1, int pos2, int duplexLength){ if (pos1 > 0){ pos1 --; } if (pos2 < duplexLength - 1){ pos2 ++; } int [] positions = {pos1, pos2}; return positions; } } MELTING5.2.0/src/melting/patternModels/longDanglingEnds/Sugimoto02RNADanglingEnd.java0000644000175000017500000000665412371207646027626 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels.longDanglingEnds; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.sequences.NucleotidSequences; import melting.methodInterfaces.NamedMethod; /** * This class represents the long dangling end model sugrna02 (for long poly A only). It extends SugimotoLongDanglingEndMethod. */ public class Sugimoto02RNADanglingEnd extends SugimotoLongDanglingEndMethod implements NamedMethod { // Instance variable /** * String defaultFileName : default name for the xml file containing the thermodynamic parameters for long dangling end * (just long poly A) */ public static String defaultFileName = "Sugimoto2002longrde.xml"; /** * Full name of the method. */ private static String methodName = "Omichi et al. (2002) (RNA duplexes)"; // PatternComputationMethod interface implementation @Override public boolean isApplicable(Environment environment, int pos1, int pos2) { if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The following thermodynamic parameters for long dangling end of Sugimoto et al." + "(2002) are established for RNA sequences."); } return super.isApplicable(environment, pos1, pos2); } @Override public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result) { int [] positions = super.correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); return super.computeThermodynamics(newSequences, pos1, pos2, result); } @Override public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { int [] positions = correctPositions(pos1, pos2, sequences.getDuplexLength()); pos1 = positions[0]; pos2 = positions[1]; NucleotidSequences newSequences = sequences.getEquivalentSequences("rna"); return super.isMissingParameters(newSequences, pos1, pos2); } @Override public void initialiseFileName(String methodName){ super.initialiseFileName(methodName); if (this.fileName == null){ this.fileName = defaultFileName; } } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/patternModels/PatternComputation.java0000644000175000017500000000771012371207646023637 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.patternModels; import java.io.File; import java.util.HashMap; import javax.xml.parsers.ParserConfigurationException; import org.xml.sax.SAXException; import melting.DataCollect; import melting.Environment; import melting.FileReader; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.exceptions.FileException; import melting.exceptions.ThermodynamicParameterError; import melting.methodInterfaces.PatternComputationMethod; import melting.sequences.NucleotidSequences; /** * This class represents the different pattern models. It implements the PatternComputationMethod interface. */ public abstract class PatternComputation implements PatternComputationMethod{ // Instance variables /** * DataCollect collector : contains the data HasMap with the thermodynamic parameters for the pattern computation. */ protected DataCollect collector = new DataCollect(); /** * String fileName : name of the xml file containing the thermodynamic parameters. */ protected String fileName; // PatternComputationMethod interface implementation public boolean isApplicable(Environment environment, int pos1, int pos2) { NucleotidSequences sequences = environment.getSequences(); if (isMissingParameters(sequences, pos1, pos2)) { throw new ThermodynamicParameterError("\n Some thermodynamic parameters are missing to compute " + "melting temperature."); } return true; } public abstract ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result); public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2) { return false; } public DataCollect getCollector() { return this.collector; } public void loadData(HashMap options){ loadFile(this.fileName, this.collector); } public void loadFile(String name, DataCollect collector){ File dataFile = new File(OptionManagement.dataPathwayValue + File.separatorChar + name); try { collector.addData(FileReader.readFile(dataFile)); } catch (ParserConfigurationException e) { throw new FileException("\n One of the files containing the thermodynamic parameters can't be parsed.", e); } catch (SAXException e) { throw new FileException("\n One of the files containing the thermodynamic parameters can't be parsed.", e); } } public String getDataFileName(String methodName){ return this.fileName; } public void initialiseFileName(String methodName){ if (Helper.useOtherDataFile(methodName)){ this.fileName = Helper.extractsOptionFileName(methodName); } else{ this.fileName = null; } } // public static method /** * This method is called to get the HasMap of DataCollect containing the thermodynamic parameters * @return HasMap of DataCollect containing the thermodynamic parameters for this pattern. */ public static String getData(){ return null; } } MELTING5.2.0/src/melting/Environment.java0000644000175000017500000003101512371207646017455 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting; import java.util.HashMap; import melting.configuration.OptionManagement; import melting.exceptions.OptionSyntaxError; import melting.sequences.NucleotidSequences; /** * This class represents the environment of the sequences for which we want to know the melting temperature. * It contains the sequences, the different ions and agents in the solution, the information about the sequences... * Instance variables : * HashMap concentrations : ion and agent concentrations * double oligomerConcentration : oligomer concentration (in excess) * int factor : correction factor of the oligomer concentration * boolean IsSelfComplementarity * String Hybridization : type of hybridization * NucleotidSequences sequences : contains the sequences * ThermoResult result : contains the results of Melting * HashMap options : contains the options (default options and options entered by the user) */ public class Environment { // Instance variables /** * HashMap concentrations : contains the different ion and agent concentrations */ private HashMap concentrations = new HashMap(); /** * double oligomerConcentration : oligomer concentration (concentration of the strand in excess if one * strand is in excess). */ private double oligomerConcentration; /** * int factor : correction factor for the oligomer concentration. It is 1 if the sequences are * self complementary or if the one strand is in excess and 4 otherwise */ private int factor; /** * boolean IsSelfComplementarity : informs if the sequences are self complementary. */ private boolean IsSelfComplementarity = false; /** * String Hybridization : type of hybridization */ private String Hybridization; /** * NucleotidSequences sequences : contains the sequence (5'3'), the complementary sequence (3'5') and the duplex */ private NucleotidSequences sequences; /** * ThermoResult result : contains the results. (computed enthalpy, entropy and melting temperature) */ private ThermoResult result; /** * HashMap options : contains the options (default options and options entered by the user) */ private HashMap options = new HashMap(); // Environment constructor /** * creates an Environment object from the different options (default options and options entered by the user). * initialises the different instance variables of the Environment object. * If the options HashMap is null, an OptionSyntaxError is thrown. * If all the required ion concentrations (Na, Mg, K, Tris) are 0, an OptionSyntaxError is thrown. * @param options : contains the options (default options and options entered by the user) */ public Environment(HashMap options){ this.options = options; if (options == null){ throw new OptionSyntaxError("\n Some required options are missing. You have to enter the type of hybridization, the oligomer concentration, the sequences (at less the sequence 5'3') and at less one of the following ion concentrations : Na+, Mg2+, Tris+, K+. Read the manual for further information or see the option " + OptionManagement.meltingHelp); } initialiseConcentrations(); if (isRequiredConcentrations() == false){ throw new OptionSyntaxError("\n You have to enter at lest one of these ion concentrations : Na+, Mg2+, K+ or Tris+."); } this.oligomerConcentration = Double.parseDouble(options.get(OptionManagement.nucleotides)); this.Hybridization = options.get(OptionManagement.hybridization).toLowerCase(); if (options.get(OptionManagement.selfComplementarity).equals("true")){ this.IsSelfComplementarity = true; this.factor = 1; } else if (NucleotidSequences.isSelfComplementarySequence(options.get(OptionManagement.sequence).toUpperCase()) && NucleotidSequences.isSelfComplementarySequence(options.get(OptionManagement.complementarySequence).toUpperCase())){ this.IsSelfComplementarity = true; this.factor = 1; } else { this.IsSelfComplementarity = false; this.factor = Integer.parseInt(options.get(OptionManagement.factor)); } sortSquences(this.Hybridization, options.get(OptionManagement.sequence).toUpperCase(), options.get(OptionManagement.complementarySequence).toUpperCase()); NucleotidSequences.initialiseModifiedAcidHashmap(); this.result = new ThermoResult(0,0,0); } // public methods /** * sorts the sequences in function of the type of hybridization : In case of DNA/RNA type of hybridization, the sequence (5'3') must be a DNA sequence * and the complementary sequence (3'5') a RNA sequence. In case of mRNA/RNA type of hybridization, the sequence (5'3') must be a mRNA sequence * and the complementary sequence (3'5') a RNA sequence. * Then creates the sequences NucleotidSequences of the Environment object. * @param hybridization : type of hybridization. Precise the nature of each sequence (DNA, RNA or mRNA) * @param firstSequence : sequence (5'3') * @param secondSequence : complementary sequence (3'5') */ public void sortSquences(String hybridization, String firstSequence, String secondSequence){ if (hybridization.equals("rnadna") || hybridization.equals("rnamrna")){ this.sequences = new NucleotidSequences(NucleotidSequences.getInversedSequence(secondSequence), NucleotidSequences.getInversedSequence(firstSequence)); } else { this.sequences = new NucleotidSequences(firstSequence, secondSequence); } } /** * This method is called to get the factor of Environment. * @return int factor of Environment. */ public int getFactor() { return factor; } /** * changes the factor value of Environment. * @param factor : new factor value */ public void setFactor(int factor) { this.factor = factor; } /** * This method is called to get the ThermoResult of Environment. * @return ThermoResult result of Environment. */ public ThermoResult getResult() { return result; } /** * This method is called to get the sequences NucleotidSequences of Environment. * @return NucleotidSequences sequences of Environment. */ public NucleotidSequences getSequences() { return sequences; } /** * This method is called to get the oligomerConcentration of Environment. * @return double oligomerConcentration of Environment. */ public double getNucleotides() { return oligomerConcentration; } /** * To check if the sequences are self complementary. * @return true if the sequences are self complementary. */ public boolean isSelfComplementarity() { return IsSelfComplementarity; } /** * changes the boolean value of the isSelfComplementarity boolean. * @param b */ public void setSelfComplementarity(boolean b){ this.IsSelfComplementarity = b; } /** * This method is called to get the hybridization of Environment. * @return String hybridization of Environment. (represents the type of hybridization) */ public String getHybridization() { return Hybridization; } /** * This method is called to get the HashMap options of Environment. * @return HashMap options of Environment. */ public HashMap getOptions() { return options; } /** * This method is called to get the sodium concentration. * @return double Na corresponding to the sodium concentration. */ public double getNa() { if (concentrations.containsKey("Na")){ return concentrations.get("Na"); } return 0; } /** * This method is called to get the magnesium concentration. * @return double Mg corresponding to the magnesium concentration. */ public double getMg() { if (concentrations.containsKey("Mg")){ return concentrations.get("Mg"); } return 0; } /** * changes the magnesium concentration in the environment * @param Mg : new magnesium concentration */ public void setMg(double Mg){ this.concentrations.put("Mg", Mg); } /** * This method is called to get the Tris buffer concentration. * @return double Tris corresponding to the Tris buffer concentration. */ public double getTris() { if (concentrations.containsKey("Tris")){ return concentrations.get("Tris"); } return 0; } /** * This method is called to get the potassium concentration. * @return double K corresponding to the potassium concentration. */ public double getK() { if (concentrations.containsKey("K")){ return concentrations.get("K"); } return 0; } /** * This method is called to get the concentrations of Environment. * @return HashMap concentrations of Environment. (contains the different ion and agent concentrations) */ public HashMap getConcentrations(){ return this.concentrations; } /** * This method is called to get the DMSO concentration. * @return double DMSO corresponding to the DMSO concentration. */ public double getDMSO() { if (concentrations.containsKey("DMSO")){ return concentrations.get("DMSO"); } return 0; } /** * This method is called to get the formamide concentration. * @return double formamide corresponding to the formamide concentration. */ public double getFormamide() { if (concentrations.containsKey("formamide")){ return concentrations.get("formamide"); } return 0; } /** * changes the sodium concentration in the environment * @param Na : new sodium concentration */ public void setNa(double na) { concentrations.put("Na", na); } /** * increments the ThermoResult enthalpy and ThermoResult entropy of Environment. * with the specified double enthalpy and double entropy. * @param enthalpy : enthalpy incrementation value * @param entropy : entropy incrementation value */ public void addResult(double enthalpy, double entropy){ this.result.setEnthalpy(this.result.getEnthalpy() + enthalpy); this.result.setEntropy(this.result.getEntropy() + entropy); } /** * changes the melting temperature of ThermoResult. * @param temperature : new melting temperature */ public void setResult(double temperature){ this.result.setTm(temperature); } /** * changes the result ThermoResult of Environment. * @param result : new ThermoResult object. */ public void setResult(ThermoResult result){ this.result=result; } /** * This method is called to get the dNTP concentration. * @return double dNTP corresponding to the dNTP concentration. */ public double getDNTP() { if (concentrations.containsKey("dNTP")){ return concentrations.get("dNTP"); } return 0; } // private methods /** * initialises the concentrations of Environment. */ private void initialiseConcentrations(){ String [] solution = this.options.get(OptionManagement.solutioncomposition).split(":"); for (int i = 0; i < solution.length; i++){ String [] couple = solution[i].split("="); this.concentrations.put(couple[0], Double.parseDouble(couple[1])); } } /** * to check if there is at least one of the required ion concentrations (Na, Mg, Tris or K) * @return true if at least one of the following ion concentrations : Na, Mg, K or Tris concentration * is strictly superior to 0. */ private boolean isRequiredConcentrations(){ double Na = 0; double Mg = 0; double K = 0; double Tris = 0; if (concentrations.containsKey("Na")){ Na = concentrations.get("Na"); } if (concentrations.containsKey("Mg")){ Mg = concentrations.get("Mg"); } if (concentrations.containsKey("K")){ K = concentrations.get("K"); } if (concentrations.containsKey("Tris")){ Tris = concentrations.get("Tris"); } if (Na > 0 || K > 0 || Mg > 0 || Tris > 0){ return true; } return false; } } MELTING5.2.0/src/melting/sequences/0000755000175000017500000000000012371207646016301 5ustar marinemarineMELTING5.2.0/src/melting/sequences/SpecificAcidNames.java0000644000175000017500000000246312371207646022443 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.sequences; /** This enum represents the name of the specific or modified nucleic acid, which can be inosine, locked nucleic acid, hydroxyadenine and azobenzene * */ public enum SpecificAcidNames { inosine, lockedNucleicAcid, hydroxyadenine, azobenzene } MELTING5.2.0/src/melting/sequences/NucleotidSequences.java0000644000175000017500000016706412371207646022764 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.sequences; import java.util.ArrayList; import java.util.HashMap; import melting.configuration.OptionManagement; import melting.exceptions.SequenceException; /** This class represents a pair of nucleic acid sequences. It encodes and decodes them, recognizes patterns * and provides general purpose sequence manipulation methods. The instance variables are : * ArrayList duplex : an ArrayList containing the sorted BasePair objects. * String sequence : the sequence (5'3') represented by a String. * String complementary : the complementary sequence (3'5') represented by a String. * NucleotidSequences rnaEquivalent : the NucleotidSequences object which represents this NucleotidSequences object with RNA sequences * NucleotidSequences dnaEquivalent : the NucleotidSequences object which represents this NucleotidSequences object with DNA sequences * HashMap modifiedAcidNames : a Map which makes a link between the encoded specific nucleic acid in the String and the matching SpecificAcidNames enum value. */ public class NucleotidSequences { // Instance variables /** * ArrayList duplex : an ArrayList containing the sorted BasePair objects. */ private ArrayList duplex; /** * String sequence : the sequence (5'3') represented by a String. */ private String sequence; /** * String complementary : the complementary sequence (3'5') represented by a String. */ private String complementary; /** * NucleotidSequences rnaEquivalent : the NucleotidSequences object which represents this NucleotidSequences object with RNA sequences * This object is initialised when a model for RNA sequences is selected by the user and the hybridisation type is dnadna */ private NucleotidSequences rnaEquivalent; /** * NucleotidSequences dnaEquivalent : the NucleotidSequences object which represents this NucleotidSequences object with DNA sequences * This object is initialised when a model for DNA sequences is selected by the user and the hybridisation type is rnarna */ private NucleotidSequences dnaEquivalent; /** * HashMap modifiedAcidNames : a Map which makes a link between the encoded specific nucleic acid in the String and the matching SpecificAcidNames enum value. */ private static HashMap modifiedAcidNames = new HashMap(); // NucleotidSequences constructors /** * Creates a NucleotidSequences object from two String. * @param sequence : the sequence (5'3') * @param complementary : the complementary sequence (3'5') */ public NucleotidSequences(String sequence, String complementary){ this(sequence, complementary, true); } /** * Creates a NucleotidSequence object from two String. The sequences will be encoded if the boolean * encode is true. * @param sequence : the sequence (5'3') * @param complementary : the complementary sequence (3'5') * @param encode : If the sequences are already encoded, it is false otherwise * the sequences must be encoded and the boolean encode is true; * If the two encoded sequences are not the same length, a SequenceException is thrown. */ private NucleotidSequences(String sequence, String complementary, boolean encode) { String [] sequences; if (encode) { sequences = encodeSequences(sequence, complementary); sequences = correctSequences(sequences[0], sequences[1]); } else { sequences = new String[]{sequence, complementary}; } if (sequences[0].length() != sequences[1].length()){ throw new SequenceException("The sequences have two different lengths. Replace the gaps by the character '-'."); } this.sequence = sequences[0]; this.complementary = sequences[1]; this.duplex = getDuplexFrom(sequences[0], sequences[1]); } /** * Creates a new NucleotidSequences object from a reference nucleotiDSequences object. The sequences * are converted in the hybridization type "hybridization type". the rnaEquivalent or dnaEquivalent object * of the reference NucleotidSequences object are initialised. * @param hybridizationType : hybridization type of the duplex. * @param sequences : the reference nucleotidSequences object. */ protected NucleotidSequences(String hybridizationType, NucleotidSequences sequences){ this.sequence = convertSequence(sequences.sequence, hybridizationType); this.complementary = convertSequence(sequences.complementary, hybridizationType); this.duplex = sequences.duplex; if (hybridizationType.equals("dna")) { this.dnaEquivalent = this; } else if (hybridizationType.equals("rna")) { this.rnaEquivalent = this; } } // public methods /** * This method is called when the same NucleotidSequences is required but with the sequences converted in the new * hybridization type "hybridizationType" * @param hybridizationType : the new hybridization type of the sequences * @return the initialised object rnaEquivalent if the hybridization type is "rna" or the initialised object dnaEquivalent if the hybridization type is "dna". * If the String hybridization is neither "dna" nor "rna", a SequenceException is thrown. */ public NucleotidSequences getEquivalentSequences(String hybridizationType) { if (hybridizationType.equals("dna")) { if (dnaEquivalent == null){ dnaEquivalent = new NucleotidSequences(hybridizationType, this); } return dnaEquivalent; } else if (hybridizationType.equals("rna")) { if (rnaEquivalent == null){ rnaEquivalent = new NucleotidSequences(hybridizationType, this); } return rnaEquivalent; } throw new SequenceException("\n It is impossible to convert this sequences in sequences of type " + hybridizationType + ". MELTING can just convert a DNA sequence into a RNA sequence and a RNA sequence into a DNA sequence."); } /** * encodes the String sequence and complementary of the NucleotidSequences object. * @param sequence : the sequence (5'3') * @param complementary : the complementary sequence (3'5') * @return a String [] which contains the encoded String sequence and complementary of NucleotidSequences. */ public String [] encodeSequences(String sequence, String complementary){ StringBuffer seq = new StringBuffer(); StringBuffer comp = new StringBuffer(); seq.append(sequence); comp.append(complementary); String [] sequences = {encodeSequence(complementary, seq), encodeComplementary(sequence, comp)}; return sequences; } /** * removes the unnecessary "-" in the String sequence and complementary of NucleotidSequences. * @param sequence : the sequence (5'3') * @param complementary : the complementary sequence (3'5') * @return a String [] which contains the String sequence and complementary without unnecessary gaps ("-") */ public String [] correctSequences( String sequence, String complementary){ StringBuffer correctedSequence = new StringBuffer(sequence.length()); StringBuffer correctedComplementary = new StringBuffer(complementary.length()); correctedSequence.append(sequence); correctedComplementary.append(complementary); for (int i = 0; i < correctedSequence.toString().length(); i++){ if (correctedSequence.toString().charAt(i) == '-' && correctedComplementary.toString().charAt(i) == '-'){ correctedSequence.deleteCharAt(i); correctedComplementary.deleteCharAt(i); } } String [] sequences = {correctedSequence.toString(), correctedComplementary.toString()}; return sequences; } /** * This method is called to get the complementary sequence to the sequence String between the positions pos1 and pos2. * @param sequence : substring of one of the sequences (sequence 5'3' or the complementary 3'5') * @param pos1 : starting position of the subsequence in the duplex * @param pos2 : ending position of the subsequence in the duplex * @return the substring between pos1 and pos2 which is the complementary to the sequence String. * If the sequence String is neither a substring of the sequence of NucleotidSequences., nor a substring of * the complementary of NucleotidSequences., a SequenceException is thrown. */ public String getComplementaryTo(String sequence, int pos1, int pos2){ if (sequence.equals(getSequence(pos1, pos2))){ return getComplementary(pos1, pos2); } else if (sequence.equals(getComplementary(pos1, pos2))){ return getSequence(pos1, pos2); } else{ throw new SequenceException("\n There is no complementary sequence registered for the sequence " + sequence + "."); } } /** * this method is called to get the String sequence or complementary of NucleotidSequences. * which contains the pattern "pattern". * @param pattern * @param pos1 : starting position of the pattern in the duplex * @param pos2 : ending position of the pattern in the duplex * @return the complementary String or the sequence String, depending on which of them contains the pattern "pattern" * between the positions pos1 and pos2. It returns null if neither the sequence String, nor the complementary String * contains the pattern "pattern" between pos1 and pos2. */ public String getSequenceContaining(String pattern, int pos1, int pos2){ if (getSequence(pos1, pos2).contains(pattern)){ return getSequence(pos1, pos2); } else if (getComplementary(pos1, pos2).contains(pattern)){ return getComplementary(pos1, pos2); } else{ return null; } } /** * to check if the pattern between the positions pos1 and pos2 in the duplex is a CNG repeat pattern. * A CNG repeat pattern is when the total sequence String is G(CNG)xC where N is a mismatch (N,N) and * x is the number of CNG repeats in the sequence String. * @param pos1 : starting position of the pattern in the duplex * @param pos2 : ending position of the pattern in the duplex * @return true if the pattern between the positions pos1 and pos2 in the duplex is a CNG repeat pattern. */ public boolean isCNGPattern(int pos1, int pos2){ if (pos2 - pos1 + 1 != getDuplexLength() || pos2 - pos1 + 1 < 8 || (pos2 - pos1 - 1)/3 > 7){ return false; } if (duplex.get(0).getTopAcid().equals("G") == false || duplex.get(duplex.size() - 1).getTopAcid().equals("C") == false){ return false; } int index = 1; String CNG = "C" + duplex.get(2).getTopAcid() + "G"; while (index <= getDuplexLength() - 4){ if (getSequence(index, index + 2).equals(CNG) == false){ return false; } else{ index += 3; } } return true; } /** * to check to check if the sequences between the positions pos1 and pos2 in the duplex are perfectly * matching sequences. Two sequences are perfectly matching sequences when all the nucleic acids of each strand * are paired with their complementary base pair. * @param pos1 : starting position of the pattern in the duplex * @param pos2 : ending position of the pattern in the duplex * @return true if the sequences between the positions pos1 and pos2 are perfectly matching sequences. */ public boolean isPerfectMatchSequence(int pos1, int pos2){ if (arePositionsOutOfRange(pos1, pos2)){ return false; } for (int i = pos1; i <= pos2; i++){ if (duplex.get(i).isComplementaryBasePair() == false){ return false; } } return true; } /** * to check if there is at least one dangling end between the positions pos1 and pos2 in the duplex. * A dangling end is when a terminal nucleic acid is un paired. * @param pos1 : starting position of the pattern in the duplex * @param pos2 : ending position of the pattern in the duplex * @return true if there is at least one dangling end between the positions pos1 and pos2 in the duplex */ public boolean isDanglingEnd(int pos1, int pos2){ if ((getSequence(pos1, pos2).contains("-") && getComplementary(pos1, pos2).contains("-")) || (getSequence(pos1, pos2).contains("-") == false && getComplementary(pos1, pos2).contains("-") == false)){ return false; } if (pos1 != 0 && pos2 != getDuplexLength() - 1){ return false; } int numberGapSequence = 0; int numberGapComplementary = 0; for (int i = pos1; i <= pos2; i++){ BasePair pair = duplex.get(i); if (pair.getTopAcid().equals("-")){ numberGapSequence ++; if (pair.isWatsonCrickBottomBase() == false){ return false; } } else if (pair.getBottomAcid().equals("-")){ numberGapComplementary ++; if (pair.isFrequentNucleicAcidTopBase() == false){ return false; } } } if (numberGapSequence < pos2 - pos1 + 1 && numberGapComplementary < pos2 - pos1 + 1){ return false; } return true; } /** * to check if the pattern between the positions pos1 and pos2 in the duplex is only composed of GU base pairs. * @param pos1 : starting position of the pattern in the duplex * @param pos2 : ending position of the pattern in the duplex * @return true if the pattern between the positions pos1 and pos2 in the duplex is only composed of GU base pairs. */ public boolean isGUSequences(int pos1, int pos2){ if (pos2 > getDuplexLength() - 1 || pos1 < 0){ return false; } for (int i = pos1; i <= pos2; i++){ BasePair pair = duplex.get(i); if (pair.isBasePairEqualTo("G", "U") == false){ return false; } } return true; } /** * to check if the base pair at the position pos in the duplex is a mismatch. * A mismatch is when the bases int the base pair (A, T, G, C or U) are not complementary base pairs. * @param pos : the position of the base pair to test in the duplex ArrayList * @return true if the base pair at the positions pos in the duplex is a mismatch. */ public boolean isMismatchPair(int pos){ BasePair pair = duplex.get(pos); if (pair.isComplementaryBasePair() == false && pair.isWatsonCrickBottomBase() && pair.isFrequentNucleicAcidTopBase()){ return true; } return false; } /** * to check if the pattern between the positions pos1 and pos2 in the duplex is a single mismatch, tandem mismatch or internal loop. * There is an internal loop when all the base pairs in the duplex are not complementary. if there are gaps * in the sequences, if no one of the sequences is only composed of gaps (-) between the positions pos1 and pos2 in the duplex, * there is also an internal loop (but asymmetric). * @param pos1 : starting position of the pattern in the duplex * @param pos2 : ending position of the pattern in the duplex * @return true if the pattern between the positions pos1 and pos2 in the duplex is a single mismatch, a tandem mismatch or an internal loop. * Ex : * (A, G) is a single mismatch * (AC, CC) is a tandem mismatch * (ACGTGC, CCTCAT) is a symmetric internal loop * (ACGTGC, CC-CAT) is an asymmetric internal loop */ public boolean isMismatch(int pos1, int pos2){ if (pos2 > getDuplexLength() - 1 || pos1 < 0){ return false; } int numbergapSequence = 0; int numbergapComplementary = 0; for (int i = pos1; i <= pos2; i++){ BasePair pair = duplex.get(i); if (isMismatchPair(i) == false){ if (pair.isUnpaired() == false || (pair.isUnpaired() && (pair.isWatsonCrickBottomBase() == false && pair.isFrequentNucleicAcidTopBase() == false))){ return false; } else if (pair.isUnpaired() && pair.getTopAcid().equals("-")){ numbergapSequence++; } else if (pair.isUnpaired() && pair.getBottomAcid().equals("-")){ numbergapComplementary++; } } } if (numbergapSequence == pos2 - pos1 + 1 || numbergapComplementary == pos2 - pos1 + 1){ return false; } return true; } /** * to check if the pattern between the positions pos1 and pos2 in the duplex is a single or long bulge loop. * There is an bulge loop when one of the strands is only composed of gaps (-) between the positions pos1 and pos2 * int the duplex. * @param pos1 : starting position of the pattern in the duplex * @param pos2 : ending position of the pattern in the duplex * @return true if the pattern between the positions pos1 and pos2 in the duplex is a single or long bulge loop. * Ex : * (T, -) is a single bulge loop (this base pair is not a terminal base pair, otherwise it is a dangling end) * (ACT, ---) is a long bulge loop */ public boolean isBulgeLoop(int pos1, int pos2){ if (arePositionsOutOfRange(pos1, pos2)){ return false; } if ((getSequence(pos1, pos2).contains("-") && getComplementary(pos1, pos2).contains("-")) || (getSequence(pos1, pos2).contains("-") == false && getComplementary(pos1, pos2).contains("-") == false)){ return false; } int numberGapSequence = 0; int numberGapComplementary = 0; for (int i = pos1; i <= pos2; i++){ BasePair pair = duplex.get(i); if (pair.getTopAcid().equals("-")){ numberGapSequence ++; if (pair.isWatsonCrickBottomBase() == false){ return false; } } else if (pair.getBottomAcid().equals("-")){ numberGapComplementary ++; if (pair.isFrequentNucleicAcidTopBase() == false){ return false; } } } if (numberGapSequence < pos2 - pos1 + 1 && numberGapComplementary < pos2 - pos1 + 1){ return false; } return true; } /** * to check if the nucleic acids in the base pair at the position pos in the duplex are existing nucleic acids. (exist in the * existingNucleicAcids of BasePair) * @param pos : position of the nucleic acid in the duplex * @return true if the two nucleic acids are known by MELTING. */ public boolean isRegisteredNucleicAcid(int pos){ if (pos > getDuplexLength() - 1 || pos < 0){ return false; } BasePair pair = duplex.get(pos); if (BasePair.getExistingNucleicAcids().contains(pair.getTopAcid()) == false && BasePair.getExistingNucleicAcids().contains(pair.getBottomAcid()) == false){ return false; } return true; } /** * This method is called to get the name of a specific nucleic acid in the base pair (BasePair object). * @param pair * @return the SpecificAcidNames enum which represents the name of the specific nucleic acid in the base pair. */ public SpecificAcidNames getModifiedAcidName(BasePair pair){ SpecificAcidNames name; if (pair != null && modifiedAcidNames.containsKey(pair.getTopAcid())){ name = modifiedAcidNames.get(pair.getTopAcid()); return name; } else if (pair != null && modifiedAcidNames.containsKey(pair.getBottomAcid())){ name = modifiedAcidNames.get(pair.getBottomAcid()); return name; } return null; } /** * to check if there is at least one pyrimidine in the base pair at the position pos of the duplex ArrayList. * @param pos : position of the base pair in the duplex * @return true if the TopAcid String is a pyrimidine ("C", "T" or "U") or if the BottomAcid String is a pyrimidine. */ public boolean isAPyrimidineInThePosition(int pos){ BasePair pair = duplex.get(pos); if (pair.isTopBasePyrimidine() || pair.isBottomBasePyrimidine()){ return true; } return false; } /** * To check if there is a GG base pair adjacent to a AA base pair or a base pair containing a pyrimidine ("C", "T" or "U"). * @param pos : position of the Crick' pair in the duplex * @return true if there is a GG base pair adjacent to a AA base pair or a base pair containing a pyrimidine ("C", "T" or "U"). */ public boolean isTandemMismatchGGPenaltyNecessary(int pos){ BasePair pair = duplex.get(pos); BasePair secondpair = null; if (pos + 1 > getDuplexLength() - 1){ return false; } else{ secondpair = duplex.get(pos + 1); } if ((pair.isBasePairStrictlyEqualTo("G", "G") && secondpair.isBasePairStrictlyEqualTo("A", "A")) || (secondpair.isBasePairStrictlyEqualTo("G", "G") && pair.isBasePairStrictlyEqualTo("A", "A"))){ return true; } else if ((pair.isBasePairStrictlyEqualTo("G", "G") && isAPyrimidineInThePosition(pos + 1)) || (secondpair.isBasePairStrictlyEqualTo("G", "G") && isAPyrimidineInThePosition(pos))){ return true; } return false; } /** * to check if there is an AG or GA base pair adjacent to an UC or CU base pair or a CC base pair * adjacent to an AA base pair. * @param pos : positions of the Crick's pair in the duplex * @return true if there is an AG or GA base pair adjacent to an UC or CU base pair or a CC base pair * adjacent to an AA base pair. */ public boolean isTandemMismatchDeltaPPenaltyNecessary(int pos){ BasePair pair = duplex.get(pos); BasePair secondpair = null; if (pos + 1 > getDuplexLength() - 1){ return false; } else{ secondpair = duplex.get(pos + 1); } if (pair.isBasePairEqualTo("A", "G") || secondpair.isBasePairEqualTo("A", "G")){ if (pair.isBasePairEqualTo("C", "U") || secondpair.isBasePairEqualTo("C", "U")){ return true; } else if (pair.isBasePairEqualTo("C", "C") || secondpair.isBasePairEqualTo("C", "C")){ return true; } } else if ((pair.isBasePairEqualTo("U", "U") && secondpair.isBasePairEqualTo("A", "A")) || (secondpair.isBasePairEqualTo("U", "U") && pair.isBasePairEqualTo("A", "A"))){ return true; } return false; } /** * to chack if there is no gap (an unpaired nucleic acid) in the duplex between theb positions pos1 and pos2 * @param pos1 : starting position of the subsequence in the duplex * @param pos2 : ending position of the subsequence in the duplex * @return false if one of the sequences composing the duplex contains at least one gap ("-") between the positions pos1 and pos2 */ public boolean isNoGapInSequence(int pos1, int pos2){ if (getSequence(pos1, pos2).contains("-") || getComplementary(pos1, pos2).contains("-")){ return false; } return true; } /** * To check if the String sequence and String complementary are symmetric between the positions pos1 and pos2 * in the duplex ArrayList of the NucleotidSequences object. The two sequences are symmetric if the inverse of one of them * is equal to the other. * @param pos1 : starting position of the subduplex in the duplex ArrayList of NucleotidSequences object. * @param pos2 : ending position of the subduplex in the duplex ArrayList of NucleotidSequences object. * @return true if the String sequence and the String complementary are symmetric between the positions pos1 and pos2 * in the duplex. */ public boolean isSymmetric(int pos1, int pos2){ for (int i = pos1; i < pos2; i++){ if (duplex.get(i).getTopAcid() != duplex.get(pos2 - pos1 - i).getBottomAcid()){ return false; } } return true; } /** * gives the type of the internal loop at the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList of the NucleotidSequences object. * @param pos1 : position preceding the starting position of the internal loop * @param pos2 : position following the ending position of the internal loop * @return String type of the internal loop at the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList. * The type of the internal loop is determined by the number of nucleic acids from the sequence String which are included in the internaql loop * and the number of nucleic acids from the complementary String which are included in the internaql loop * Ex of type of internal loop : "1x2", "2x3", "4x4", .... */ public String getInternalLoopType(int pos1, int pos2){ int internalLoopSize1 = 0; int internalLoopSize2 = 0; for (int i = pos1 + 1; i <= pos2 - 1; i++ ){ BasePair pair = duplex.get(i); if (pair.getTopAcid().equals("-") == false){ internalLoopSize1 ++; } if (pair.getBottomAcid().equals("-") == false){ internalLoopSize2 ++; } } if (isAsymetricInternalLoop(pos1, pos2)){ if (Math.min(internalLoopSize1, internalLoopSize2) == 1 && Math.max(internalLoopSize2, internalLoopSize1) > 2){ return Integer.toString(internalLoopSize1) + "x" + "n_n>2"; } else if ((internalLoopSize1 == 1 && internalLoopSize2 == 2) || (internalLoopSize1 == 2 && internalLoopSize2 == 1) || (internalLoopSize1 == 2 && internalLoopSize2 == 3) || (internalLoopSize1 == 3 && internalLoopSize2 == 2)){ return Integer.toString(Math.min(internalLoopSize1, internalLoopSize2)) + "x" + Integer.toString(Math.max(internalLoopSize1, internalLoopSize2)); } else { return "others_non_2x2"; } } else{ if ((internalLoopSize1 == 2 && internalLoopSize2 == 2) || (internalLoopSize1 == 1 && internalLoopSize2 == 1)){ return Integer.toString(Math.min(internalLoopSize1, internalLoopSize2)) + "x" + Integer.toString(Math.max(internalLoopSize1, internalLoopSize2)); } else { return "others_non_2x2"; } } } /** * This method is called to get the first mismatch of the internal loop at the positions pos1 + 1 and pos2 - 1 * in the duplex ArrayList of the NucleotidSequences object. * @param pos1 : the position preceding the internal loop. * @return String [] containing the first Crick's pair of the internal loop at the positions pos1 + 1 and pos2 - 1. * The nucleic acids in the first base pair of the crick's pair are converted into purine or pyrimidine. * this returned String [] contains the nucleic acids from the sequence String (5'3') and the nucleic acids from * the complementary String (3'5'). * Ex : * internal loop : (ATTGCC, TGCGCG) * The first Crick's pair in the loop : (AT, TG) * The first msimatch in the loop : (T, G) * String [] first mismatch => {RT, YG} */ public String [] getLoopFistMismatch(int pos1){ String mismatch1 = convertToPyr_Pur(duplex.get(pos1).getTopAcid()) + duplex.get(pos1 + 1).getTopAcid(); String mismatch2 = convertToPyr_Pur(duplex.get(pos1).getBottomAcid()) + duplex.get(pos1 + 1).getBottomAcid(); String [] firstMismatch = {mismatch1, mismatch2}; return firstMismatch; } /** * This method is called to get the base pairs adjacent to the single bulge loop (unpaired nucleic acid) at the position pos1 in the duplex ArrayList * @param pos1 : position preceding the unpaired nucleic acid in the single bulge loop. * @return String [] containing the nucleic acids adjacent to the bulge loop from the sequence String (5'3') * and the nucleic acids adjacent to the bulge loop from the complementary String (5'3') */ public String [] getSingleBulgeNeighbors(int pos1){ String NNPair1 = duplex.get(pos1).getTopAcid() + duplex.get(pos1 + 2).getTopAcid(); String NNPair2 = duplex.get(pos1).getBottomAcid() + duplex.get(pos1 + 2).getBottomAcid(); String [] NNPair = {NNPair1, NNPair2}; return NNPair; } /** * to check if the internal loop between the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList * is asymetric. An internal loop is asymetric if one of the strands contains gap(s). * @param pos1 : position preceding the starting position of the internal loop * @param pos2 : position following the ending position of the internal loop * @return true if the internal loop between the positions pos1 + 1 and pos2 - 1 in the duplex ArrayList is asymetric. */ public boolean isAsymetricInternalLoop(int pos1, int pos2){ for (int i= pos1 + 1; i <= pos2 - 1; i++){ BasePair pair = duplex.get(i); if (pair.isUnpaired()){ return true; } } return false; } /** * This method is called to get a substring of the sequence String between the positions pos1 and pos2 in the duplex. * This substring is converted in the type precised by the hybridizationType String. * @param pos1 : starting position of the subsequence * @param pos2 : ending position of the subsequence * @param hybridizationType : type of sequence ("dna" or "rna") * @return substring of the sequence String between pos1 and pos2 in the new type precised by the hybridizationType String */ public String getSequence(int pos1, int pos2, String hybridizationType){ return convertSequence(getSequence(pos1, pos2), hybridizationType); } /** * This method is called to get a substring of the complementary String between the positions pos1 and pos2 in the duplex. * This substring is converted in the type precised by the hybridizationType String. * @param pos1 : starting position of the subsequence * @param pos2 : ending position of the subsequence * @param hybridizationType : type of sequence ("dna" or "rna") * @return substring of the complementary String between pos1 and pos2 in the new type precised by the hybridizationType String */ public String getComplementary(int pos1, int pos2, String hybridizationType){ return convertSequence(getComplementary(pos1, pos2), hybridizationType); } /** * computes the number of nucleic acids in the internal loop between the positions pos1 + 1 and * pos2 - 1 in the duplex ArrayList of the NucleotidSequences object. * @param pos1 : position preceding the starting position of the internal loop * @param pos2 : position following the ending position of the internal loop * @return int number nucleic acids in the internal loop at the positions pos1 + 1 : pos2 - 1 in the duplex ArrayList. */ public int computesInternalLoopLength (int pos1, int pos2){ int loop = 2 * (pos2 - pos1 - 1); for (int i = pos1 + 1; i <= pos2 - 1; i++){ BasePair pair = duplex.get(i); if (pair.isUnpaired()){ loop--; } if (pair.isUnpaired()){ loop--; } } return loop; } /** * This method is called to get the duplex of NucleotidSequences. * @return the duplex ArrayList containing BasePair objects. */ public ArrayList getDuplex() { return duplex; } /** * To get the orientation of the subsequence sequence. * @param sequence : a substring of sequence String or complementary String. * @param pos1 : the starting position of the substring in the sequence String or complementary String * @param pos2 : the ending position of the substring in the sequence String or complementary String * @return String "5'3'" if the substring sequence is a substring of the sequence (5'3') or String "3'5'" * if the substring sequence is a substring of the complementary sequence (3'5'). * If the substring is neither a substring of the sequence, nor a substring of the complementary sequence * a SequenceException is thrown. */ public String getSequenceSens(String sequence, int pos1, int pos2){ if (sequence.equals(getSequence(pos1, pos2))){ return "5'3'"; } else if (sequence.equals(getComplementary(pos1, pos2))){ return "3'5'"; } else { throw new SequenceException("\n We don't recognize the structure " + getSequence(pos1, pos2)); } } /** * computes the percentage of GC base pairs in the duplex of NucleotidSequences. * @return double percentage of GC base pairs in the duplex. */ public double computesPercentGC(){ double numberGC = 0.0; for (int i = 0; i < getDuplexLength();i++){ BasePair pair = duplex.get(i); if (pair.isBasePairEqualTo("G", "C")){ numberGC++; } } return numberGC / (double)getDuplexLength() * 100.0; } /** * Computes the percentage of mismatching base pairs in the duplex of NucleotidSequences. * @return double percentage of mismatching base pairs in the duplex */ public double computesPercentMismatching(){ double numberMismatching = 0.0; for (int i = 0; i < getDuplexLength();i++){ BasePair pair = duplex.get(i); if (pair.isComplementaryBasePair() == false){ numberMismatching++; } } return numberMismatching / (double)getDuplexLength() * 100.0; } /** * To check if there is at least one GC base pair in the duplex of NucleotidSequences. * @return true if at least one GC base pair exists in the duplex. */ public boolean isOneGCBasePair(){ for (int i = 0; i < getDuplexLength();i++){ BasePair pair = duplex.get(i); if (pair.isBasePairEqualTo("G", "C")){ return true; } } return false; } /** * This method is called to get the length of the ArrayList duplex of NucleotidSequences. * @return int length which represents the length of the nucleic acid duplex. */ public int getDuplexLength(){ return duplex.size(); } /** * This method is called to get the encoded sequence String of NucleotidSequences. * @return String sequence of NucleotidSequences. */ public String getSequence() { return getSequence(0, getDuplexLength() - 1); } /** * This method is called to get the encoded complementary String of NucleotidSequences. * @return String complementary of NucleotidSequences. */ public String getComplementary() { return getComplementary(0, getDuplexLength() - 1); } /** * This method is called to get a substring between two positions of the sequence String. * @param pos1 : starting position of the subsequence * @param pos2 : ending position of the subsequence * @return the sequence substring between pos1 and pos2. * If pos1 and pos2 are out of the duplex length range, a SequenceException is thrown. */ public String getSequence(int pos1, int pos2){ if (arePositionsOutOfRange(pos1, pos2)){ throw new SequenceException("\n The length of the duplex has to be inferior to " + (pos2 + 1) + " and superior to 0."); } int [] positions = convertAcidPositionsIntoStringPositions(pos1, pos2); pos1 = positions[0]; pos2 = positions[1]; return sequence.substring(pos1, pos2); } /** * This method is called to get a substring between two positions of the complementary String. * @param pos1 : starting position of the subsequence * @param pos2 : ending position of the subsequence * @return the complementary substring between pos1 and pos2. * If pos1 and pos2 are out of the duplex length range, a SequenceException is thrown. */ public String getComplementary(int pos1, int pos2){ if (pos1 < 0 || pos2 > getDuplexLength() - 1){ throw new SequenceException("\n The length of the duplex has to be inferior to " + (pos2 + 1) + " and superior to 0."); } int [] positions = convertAcidPositionsIntoStringPositions(pos1, pos2); pos1 = positions[0]; pos2 = positions[1]; return complementary.substring(pos1, pos2); } /** * to get the two nucleic acids which are from the sequence (5'3') in the Crick's pair at the position "pos" in the duplex. * @param pos : position of the crick's pair in the duplex. * @return a substring of the sequence String which represents the nucleic acids from the sequence (5'3') in the crick'base pair at the position * pos. */ public String getSequenceNNPair(int pos){ return getSequence(pos, pos+1); } /** * to get the two nucleic acids which are from the complementary sequence (3'5') in the Crick's pair at the position "pos" in the duplex. * @param pos : position of the crick's pair in the duplex. * @return a substring of the complementary String which represents the nucleic acids from the complementary sequence (3'5') in the crick'base pair at the position * pos. */ public String getComplementaryNNPair(int pos){ return getComplementary(pos, pos+1); } /** * to get the two unlocked nucleic acids which are from the sequence (5'3') in the Crick's pair at the position "pos" in the duplex. * @param pos : position of the crick's pair in the duplex. * @return a substring of the sequence String which represents the unlocked nucleic acids from the sequence (5'3') in the crick'base pair at the position * pos. */ public String getSequenceNNPairUnlocked(int pos){ return getSequence(pos, pos+1).replace("L", "").replace(" ", ""); } /** * to get the two unlocked nucleic acids which are from the complementary sequence (3'5') in the Crick's pair at the position "pos" in the duplex. * @param pos : position of the crick's pair in the duplex. * @return a substring of the complementary String which represents the unlocked nucleic acids from the complementary sequence (3'5') in the crick'base pair at the position * pos. */ public String getComplementaryNNPairUnlocked(int pos){ return getComplementary(pos, pos + 1).replace("L", "").replace(" ", ""); } /** * to get the two nucleic acids from each sequence in the Crick's pair at the position "pos" in the duplex. we convert the hydroxyadenine (A*) into an adenine (A). * @param pos : position of the crick's pair in the duplex. * @return a String [] containing the substrings which represent the nucleic acids from each sequence in the crick'base pair at the position * pos. The hydroxyadenine is replaced by an adenine. */ public String[] getNNPairWithoutHydroxyA(int pos) { String[] pair1 = removeHydroxyA(getDuplex().get(pos).getTopAcid(), getDuplex().get(pos).getBottomAcid()); String[] pair2 = removeHydroxyA(getDuplex().get(pos+1).getTopAcid(), getDuplex().get(pos+1).getBottomAcid()); return new String[] { pair1[0] + pair2[0], pair1[1] + pair2[1] }; } /** * calculates the number of base pairs (base1, base2) at the postions pos1 and pos2 in the duplex of NucleotidSequences. * @param base1 * @param base2 * @param pos1 : starting position of the subsequence in the duplex of NucleotidSequences. * @param pos2 : ending position of the subsequence in the duplex of NucleotidSequences. * @return int number of base pairs (base1, base2) at the postions pos1 and pos2 in the duplex of NucleotidSequences. */ public double calculateNumberOfTerminal(String base1, String base2, int pos1, int pos2){ return calculateNumberOfTerminal(base1, base2, this.duplex, pos1, pos2); } /** * calculates the number of terminal 5'T3'A in the subduplex between pos1 and pos2 * @param pos1 : starting position of the subsequence in the duplex of NucleotidSequences. * @param pos2 : ending position of the subsequence in the duplex of NucleotidSequences. * @return int number of terminal 5'T3'A in the subduplex between pos1 and pos2. 5'A/3'T means that at the position * pos1, the base pair is (T,A) and at the position pos2, the base pair is (A,T). */ public double getNumberTerminal5TA(int pos1, int pos2){ double number5TA = 0; BasePair firstTerminalBasePair = duplex.get(pos1); BasePair lastTerminalBasePair = duplex.get(pos2); if (firstTerminalBasePair.isBasePairStrictlyEqualTo("T", "A")){ number5TA ++; } if (lastTerminalBasePair.isBasePairStrictlyEqualTo("A", "T")){ number5TA ++; } return number5TA; } /** * find the real starting and ending positions of the duplex. The real starting and ending positions * of the duplex are the first and last positions in the duplex where the nucleic acids are paired. * @return int [] containing the first and last positions in the duplex where the nucleic acids are paired. */ public int [] removeTerminalUnpairedNucleotides(){ int indexStart = 0; while (indexStart <= getDuplexLength() - 1){ BasePair pair = duplex.get(indexStart); if (pair.isUnpaired()){ indexStart ++; } else { break; } } if (indexStart >= getDuplexLength() - 1){ throw new SequenceException("/n There is no possible hybridization with the sequences " + this.sequence + " and " + this.complementary + "."); } int indexEnd = getDuplexLength() - 1; while (indexEnd >= 0){ BasePair pair = duplex.get(getDuplexLength() - indexEnd - 1); if (pair.isUnpaired()){ indexEnd --; } else { break; } } if (indexEnd <= 0){ throw new SequenceException("/n There is no possible hybridization with the sequences " + this.sequence + " and " + this.complementary + "."); } int [] positions = {indexStart, indexEnd}; return positions; } /** * To check if the base pair at the position pos in the duplex is (base1, base2) or (base2, base1). * @param base1 * @param base2 * @param pos : position of the base pair in the duplex * @return true if the tuple (TopAcid, BottomAcid) of BasePair at the position pos in the duplex ArrayList * is (base1, base2) or (base2, base1). */ public boolean isBasePair(String base1, String base2, int pos){ BasePair pair = duplex.get(pos); if (pair.isBasePairEqualTo(base1, base2)){ return true; } return false; } // private methods /** * encodes the complementary of NucleotidSequences. * @param sequence : the sequence (5'3') * @param Buffer comp : the complementary sequence (3'5') to encode * @return the encoded complementary String */ private String encodeComplementary(String sequence, StringBuffer comp){ int pos = 0; while (pos < sequence.length()){ String acid = getNucleicAcid(sequence, pos); if (acid != null){ if (acid.equals("X_T") || acid.equals("X_C")){ comp.insert(pos," "); comp.insert(pos + 1, " "); comp.insert(pos + 2, " "); } else if (acid.length() > 1){ if (acid.charAt(1) == 'L'){ comp.insert(pos + 1," "); } else if(acid.equals("A*")){ comp.insert(pos + 1," "); } } pos += acid.length(); } else { pos ++; } } return comp.toString(); } /** * encodes the sequence of NucleotidSequences. * @param complementary : the complementary sequence (3'5') * @param Buffer seq : the sequence (5'3') to encode * @return the encoded sequence String */ private String encodeSequence(String complementary, StringBuffer seq){ int pos = 0; while (pos < complementary.length()){ String acid = getNucleicAcid(complementary, pos); if (acid != null){ if (acid.equals("X_T") || acid.equals("X_C")){ seq.insert(pos," "); seq.insert(pos + 1, " "); seq.insert(pos + 2, " "); } else if (acid.length() > 1){ if (acid.charAt(1) == 'L'){ seq.insert(pos + 1," "); } else if (acid.equals("A*")){ seq.insert(pos + 1," "); } } pos += acid.length(); } else{ pos ++; } } return seq.toString(); } /** * To check if two positions are in the duplex length range. * @param pos1 : starting position in the duplex * @param pos2 : ending position in the duplex * @return true if at least one of the positions is out of the duplex length range. */ private boolean arePositionsOutOfRange(int pos1, int pos2){ if (pos1 < 0 || pos2 > getDuplexLength() - 1){ return true; } return false; } /** * To get the positions of the nucleic acid or the subsequence in the String sequence (or String complementary). * @param pos1 : starting position of the subsequence in the duplex * @param pos2 : ending position of the subsequence in the duplex * @return int [] positions which contains the starting and ending positions in the sequence String * (or complementary String). */ private int [] convertAcidPositionsIntoStringPositions(int pos1, int pos2){ pos1 = this.duplex.get(pos1).getPosition(); pos2 = this.duplex.get(pos2).getPosition() + this.duplex.get(pos2).getLengthAcid(); int [] positions = {pos1, pos2}; return positions; } /** * converts a sequence String into a new type (hybridizationType) of sequence. * @param sequence : sequence to convert in a new type. ("dna" or "rna") * @param hybridizationType : type of the sequence ("dna" or "rna") * @return String converted sequence. if the hybridizationType String is "rna", the * sequence String is converted into a RNA sequence and if the hybridizationType String * is "dna", the sequence String is converted into a RNA sequence. * If the hybridizationType String is neither "rna", nor "dna", a SequenceException is thrown. */ private String convertSequence(String sequence, String hybridizationType){ char acidToRemplace; char remplacingAcid; if (hybridizationType.equals("dna")){ remplacingAcid = 'T'; acidToRemplace = 'U'; } else if (hybridizationType.equals("rna")) { remplacingAcid = 'U'; acidToRemplace = 'T'; } else { throw new SequenceException("\n It is impossible to convert this sequences in sequences of type " + hybridizationType + ". MELTING can just convert a DNA sequence into a RNA sequence and a RNA sequence into a DNA sequence."); } String newSequence = sequence.replace(acidToRemplace, remplacingAcid); return newSequence; } // public static methods /** * This method is called to get the duplex of NucleotidSequences. * @param sequence : sequence (5'3') * @param complementary : complementary sequence (3'5') * @return the duplex of NucleotidSequences. */ public static ArrayList getDuplexFrom(String sequence, String complementary){ ArrayList duplex = new ArrayList(); int pos = 0; while (pos < sequence.length()){ BasePair pair = getBasePair(sequence, complementary, pos); duplex.add(pair); pos += pair.getLengthAcid(); } return duplex; } /** * decodes the String sequence and complementary of NucleotidSequences. * @param sequence : sequence (5'3') * @param complementary : complementary sequence (3'5') * @return a String [] object containing the decoded String sequence and complementary of NucleotidSequences. */ public static String [] decodeSequences(String sequence, String complementary){ StringBuffer seq = new StringBuffer(); StringBuffer comp = new StringBuffer(); seq.append(sequence); comp.append(complementary); String [] sequences = {decodeSequence(sequence), decodeSequence(complementary)}; return sequences; } /** * creates a NucleotidSequences with two symmetric sequences String created from the * seq1 String an seq2 String. * @param seq1 : sequence (5'3') * @param seq2 : complementary sequence (3'5') * @return NucleotidSequences whith the sequence String symmetric to the complementary String. */ public static NucleotidSequences buildSymetricSequences(String seq1, String seq2){ StringBuffer symetricSequence = new StringBuffer(seq1.length()); symetricSequence.append(seq1.substring(0, 2)); symetricSequence.append(seq2.substring(1, 2)); symetricSequence.append(seq2.substring(0,1)); StringBuffer symetricComplementary = new StringBuffer(seq1.length()); symetricComplementary.append(seq2.substring(0, 2)); symetricComplementary.append(seq1.substring(1, 2)); symetricComplementary.append(seq1.substring(0, 1)); return new NucleotidSequences(symetricSequence.toString(), symetricComplementary.toString()); } /** * creates the inverse String of the sequence * @param sequence to inverse * @return String which is the inverse of the sequence */ public static String getInversedSequence(String sequence){ StringBuffer newSequence = new StringBuffer(sequence.length()); for (int i = 0; i < sequence.length(); i++){ newSequence.append(sequence.charAt(sequence.length() - i - 1)); } return newSequence.toString(); } /** * To check if a sequence is self complementary. A self complementary sequence is a * sequence which can get bound or hybridized to itself. * @param sequence * @return true if the sequence is self complementary. */ public static boolean isSelfComplementarySequence(String sequence){ String seq = removeDanglingEnds(sequence); BasePair pair = new BasePair(0); for (int i = 0; i < seq.length() - 1; i++){ pair.setTopAcid(seq.substring(i, i + 1)); pair.setBottomAcid(seq.substring(seq.length() - i - 1, seq.length() - i)); if (pair.isComplementaryBasePair() == false){ return false; } } return true; } /** * converts a sequence into a String composed of purine and pyrimidine. * A and G are purines (represented by "R" in the new sequence String), C, T and U are * pyrimidines (represented by "Y" in the new sequence String) * @param sequence to convert in purine-pyrimidine sequence. * @return the new sequence converted into a String composed of purines ("R") and pyrimidines ("Y"). * If the sequence String is not only composed of - (gap), A, T, U, G and C, a SequenceExceptions is thrown. */ public static String convertToPyr_Pur(String sequence){ StringBuffer newSeq = new StringBuffer(sequence.length()); for (int i = 0; i <= sequence.length() - 1; i++){ switch (sequence.charAt(i)) { case 'A': newSeq.append('R'); break; case 'G': newSeq.append('R'); break; case 'U': newSeq.append('Y'); break; case 'T': newSeq.append('Y'); break; case 'C': newSeq.append('Y'); break; case '-': newSeq.append('-'); break; default: throw new SequenceException("\n There are non Watson-Crick base pairs in the sequence " + sequence + ". MELTING needs Watson-Crick base pairs to convert them into purine/pyrimidine base pairs (A, T, G, C, U)."); } } return newSeq.toString(); } /** * This method is called to get the modifiedAcidNames of NucleotidSequences. * @return the public static modifiedAcidNames of NucleotidSequences. */ public static HashMap getModifiedAcidNames() { return modifiedAcidNames; } /** * initialises the modifiedAcidNames of NucleotidSequences. */ public static void initialiseModifiedAcidHashmap(){ modifiedAcidNames.put("I", SpecificAcidNames.inosine); modifiedAcidNames.put("AL", SpecificAcidNames.lockedNucleicAcid); modifiedAcidNames.put("TL", SpecificAcidNames.lockedNucleicAcid); modifiedAcidNames.put("CL", SpecificAcidNames.lockedNucleicAcid); modifiedAcidNames.put("GL", SpecificAcidNames.lockedNucleicAcid); modifiedAcidNames.put("A*", SpecificAcidNames.hydroxyadenine); modifiedAcidNames.put("X_C", SpecificAcidNames.azobenzene); modifiedAcidNames.put("X_T", SpecificAcidNames.azobenzene); } /** * This method is called when we want to get the complementary of NucleotidSequences with the * type of hybridization "hybridization". * @param sequence * @param hybridization : type of hybridization * @return String which represents the complementary sequence (3'5') with the specified nature.(rna, dna) */ public static String getComplementarySequence(String sequence, String hybridization){ StringBuffer complementary = new StringBuffer(sequence.length()); for (int i = 0; i < sequence.length(); i++){ switch(sequence.charAt(i)){ case 'A': if (hybridization.equals("dnadna") || hybridization.equals("rnadna")){ complementary.append('T'); } else if (hybridization.equals("rnarna") || hybridization.equals("mrnarna") || hybridization.equals("rnamrna") || hybridization.equals("dnarna")){ complementary.append('U'); } break; case 'T': if (i != 0){ if (sequence.charAt(i - 1) != '_'){ complementary.append('A'); } } else{ complementary.append('A'); } break; case 'C': if (i != 0){ if (sequence.charAt(i - 1) != '_'){ complementary.append('G'); } } else{ complementary.append('G'); } break; case 'G': complementary.append('C'); break; case 'U': complementary.append('A'); break; case '-': complementary.append('-'); break; } } return complementary.toString(); } /** * Checks if the String sequence is composed of nucleic acids known by MELTING. * @param sequence * @return false if one of the nucleic acids is not known by MELTING. (not registered in the ArrayList existingNucleicAcids of the * BasePair class). * If the length of the sequence String is 0, a SequenceException is thrown. */ public static boolean checkSequence(String sequence){ int position = 0; if (sequence.length() == 0){ throw new SequenceException("\n There is no 5'3' sequence. It has to be entered with the option " + OptionManagement.sequence); } while (position < sequence.length()){ String acid = getNucleicAcid(sequence, position); if (acid == null){ return false; } position += acid.length(); } return true; } /** * this method is called to get the sens of the dangling end for the sequences seq1 and seq2 * @param seq1 : String terminal pattern of the sequence (5'3') * @param seq2 : String terminal pattern of the complementary sequence (3'5') * @return String "5" if the dangling end (the unpaired nucleic acid) is a 5' dangling end and String "3" * if the dangling end is a 3' dangling end. * If both seq1 and seq2 contain "-", or if neither the sequence seq1 nor the sequence seq2 contains dangling ends * (or gaps for the complementary sequence), a SequenceException is thrown. */ public static String getDanglingSens(String seq1, String seq2){ if (seq1.length() == 0){ return "3"; } else if (seq2.length() == 0){ return "5"; } else if (seq2.charAt(0) == '-'){ return "5"; } else if (seq1.charAt(0) == '-'){ return "3"; } else if (seq2.charAt(seq2.length() - 1) == '-'){ return "3"; } else if (seq1.charAt(seq1.length() - 1) == '-'){ return "5"; } else if (seq1.contains("-") == false && seq2.contains("-") == false){ return null; } throw new SequenceException("\n We cannot determine the sens of the dangling end " + seq1 + "/" + seq2 + "."); } // private static methods /** * Creates an ArrayList which contains a list of nucleic acids String from the existingNucleicAcids ArrayList of the BasePair class * Each nucleic acid String can match the first nucleic acid of the seq String. * @param seq * @return an ArrayList containing the existing nucleic acids which can match the first nucleic acid of the seq String. * If the ArrayList size is null and there is no existing nucleic acid which can match the first nucleic acid of the seq String, * a SequenceException is thrown. */ private static ArrayList getListMatchingNucleicAcids(String seq) { ArrayList possibleNucleicAcids = new ArrayList(); for (int i = 0; i < BasePair.getExistingNucleicAcids().size(); i++){ if (seq.startsWith(BasePair.getExistingNucleicAcids().get(i))){ possibleNucleicAcids.add(BasePair.getExistingNucleicAcids().get(i)); } } if (possibleNucleicAcids.size() == 0 && seq.charAt(0) != ' '){ throw new SequenceException("\n Some nucleic acids are unknown in the sequence " + seq + ". MELTING can recognize A, T, G, C, U, X_C, X_T, A*, Al, Tl, Gl, Cl. Check the manual for further information."); } return possibleNucleicAcids; } /** * extracts the longer nucleic acid String from an ArrayList. * @param possibleNucleicAcids : listing all the existing nucleic acids which can match the nucleic acid we want to extract * from a String * @return the longer nucleic acid String of the ArrayList possibleNucleicAcids. */ private static String extractNucleicAcidFrom(ArrayList possibleNucleicAcids){ int lengthAcid = 0; String acid = null; for (int i = 0; i < possibleNucleicAcids.size() ; i++){ if (possibleNucleicAcids.get(i).length() > lengthAcid){ lengthAcid = possibleNucleicAcids.get(i).length(); acid = possibleNucleicAcids.get(i); } } return acid; } /** * This method is called to get the nucleic acid at the position "pos" in the sequence "sequence" * @param sequence : represents one of the sequence or a substring of the sequence * @param pos : The nucleic acid position in the sequence * @return nucleic acid String at the position "pos" in the sequence String. If the nucleic acid * is not known or registered, this method return null. */ private static String getNucleicAcid(String sequence, int pos){ String seq = sequence.substring(pos); ArrayList possibleNucleicAcids = getListMatchingNucleicAcids(seq); if (possibleNucleicAcids.size() == 0){ return null; } else { String acid = extractNucleicAcidFrom(possibleNucleicAcids); return acid; } } /** * decodes the String "sequence". * @param sequence * @return the decoded String "sequence". */ private static String decodeSequence(String sequence){ String newSequence = sequence.replaceAll("X_[TC]", "X").replaceAll(" ", ""); return newSequence; } /** * removes the dangling ends and terminal gaps in the String sequence. * @param sequence : the sequence with dangling ends and gaps to remove * @return String sequence without dangling ends and terminal gaps. * If the new sequence String has a length inferior or equal to 0, a SequenceException is thrown. */ private static String removeDanglingEnds(String sequence){ StringBuffer newSequence = new StringBuffer(); newSequence.append(sequence); int startIndex = 0; while (startIndex <= sequence.length() - 1){ if (sequence.charAt(startIndex) == '-'){ newSequence.deleteCharAt(0); newSequence.deleteCharAt(newSequence.toString().length() - 1); startIndex ++; } else{ break; } } int endIndex = sequence.length() - 1; while (endIndex >=0){ if (sequence.charAt(endIndex) == '-'){ newSequence.deleteCharAt(newSequence.toString().length() - 1); newSequence.deleteCharAt(0); endIndex --; } else{ break; } } if (newSequence.toString().length() == 0){ throw new SequenceException("\n There is no possible hybridization with this sequence "+ sequence +"."); } return newSequence.toString(); } /** * This method is called to get the BasePair object from the String sequence and complementary at the position pos in the duplex * @param sequence : sequence (5'3') * @param complementary : complementary sequence (3'5') * @param pos : position in the sequence where is the base pair. * @return BasePair which represents the nucleic acid base pair at the position pos in the duplex * If neither the nucleic acid from the sequence (5'3') nor the nucleic acid from the complementary sequence (3'5') * is known (acid1 == null and acid2 == null), a SequenceException is thrown. */ private static BasePair getBasePair(String sequence, String complementary, int pos){ BasePair acid = new BasePair(pos); String acid1 = getNucleicAcid(sequence, pos); String acid2 = getNucleicAcid(complementary, pos); if (acid1 == null && acid2 == null){ throw new SequenceException("\n The nucleic acids at the position " + pos + " are unknown in the duplex " + sequence + "/" + complementary + ". MELTING can recognize A, T, G, C, U, X_C, X_T, A*, Al, Tl, Gl, Cl. Check the manual for further information."); } else if (acid1 == null){ acid1 = sequence.substring(pos, pos + acid2.length()); } else if (acid2 == null){ acid2 = complementary.substring(pos, pos + acid1.length()); } acid.setTopAcid(acid1); acid.setBottomAcid(acid2); return acid; } /** * To convert the hydroxyadenine (A*) into an adenine (A) in the acid1 String and acid2 String. * @param acid1 : nucleic acid String from the sequence (5'3') * @param acid2 : nucleic acid String from the complementary sequence (3'5') * @return String [] containing the acid1 String and acid2 String with the hydroxyadenine replaced by adenine. */ private static String[] removeHydroxyA(String acid1, String acid2) { if (acid1.equals("A*")) { return new String[]{"A", "T"}; } if (acid2.equals("A*")) { return new String[]{"T", "A"}; } return new String[]{acid1, acid2}; } /** * calculates the number of base pair (base1, base2) and (base2, base1) at the positions pos1 and pos2 in the duplex ArrayList. * @param base1 * @param base2 * @param duplex * @param pos1 : starting position of the subsequence in the duplex ArrayList. * @param pos2 : ending position of the subsequence in the duplex ArrayList. * @return int number of base pairs (base1, base2) and (base2, base1) at the positions pos1 and pos2 of the duplex ArrayList. */ private static double calculateNumberOfTerminal(String base1, String base2, ArrayList duplex, int pos1, int pos2){ double numberOfTerminal = 0.0; BasePair firstTerminalBasePair = duplex.get(pos1); BasePair lastTerminalBasePair = duplex.get(pos2); if (firstTerminalBasePair.isBasePairEqualTo(base1, base2)){ numberOfTerminal++; } if (lastTerminalBasePair.isBasePairEqualTo(base1, base2)){ numberOfTerminal++; } return numberOfTerminal; } } MELTING5.2.0/src/melting/sequences/BasePair.java0000644000175000017500000002603312371207646020636 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.sequences; import java.util.ArrayList; /** This class represents a base pair of nucleic acids. The instance variables are : * int position : the position of the base pair in the sequence. * String topAcid : the nucleic acid from the sequence (5'3'). * String bottomAcid : the nucleic acid from the complementary sequence (3'5'). * private static ArrayList existingNucleicAcids : the list registering all the possible nucleic acids * known by MELTING. * */ public class BasePair { // Instance variables /** * String topAcid : the nucleic acid from the sequence (5'3'). */ private String topAcid; /** * String bottomAcid : the nucleic acid from the complementary sequence (3'5'). */ private String bottomAcid; /** * int position : the position of the base pair in the sequence. */ private int position; /** *private static ArrayList existingNucleicAcids : the list registering all the possible nucleic acids * known by MELTING. */ private static ArrayList existingNucleicAcids = new ArrayList(); // BasePair constructor /** * To create a BasePair, we need to give the position in the sequence where starts the String TopAcid or BottomAcid. * @param pos : the position of the base pair in the sequence. It is the starting position of the String * TopAcid or BottomAcid in the String sequence. */ public BasePair (int pos){ this.position = pos; } // public methods /** * This method is called to get the nucleic acid "TopAcid" of BasePair. * @return String TopAcid : The nucleic acid "TopAcid" of BasePair.. It represents the * nucleic acid from the sequence (5'3'). */ public String getTopAcid() { return topAcid; } /** * To change the TopAcid Value of BasePair.. * */ public void setTopAcid(String topAcid) { this.topAcid = topAcid; } /** * This method is called to get the nucleic acid "BottomAcid" of BasePair.. * @return String TopAcid : The nucleic acid "BottomAcid" of BasePair. It represents the * nucleic acid from the complementary sequence (3'5'). */ public String getBottomAcid() { return bottomAcid; } /** * To change the BottomAcid Value of BasePair. * */ public void setBottomAcid(String bottomAcid) { this.bottomAcid = bottomAcid; } /** * To check if the two nucleic acids in the base pair are complementary. * @return true if the TopAcid and BottomAcid are complementary. There is complementarity if * the two acids (TopAcid, BottomAcid) of the base pair are (A,T), (T,A), (A,U), (U,A), (C,G) or (G,C). */ public boolean isComplementaryBasePair(){ if (topAcid.length() != 1 || bottomAcid.length() != 1){ return false; } else { char acid1 = topAcid.charAt(0); char acid2 = bottomAcid.charAt(0); switch(acid1){ case 'A': if (acid2 == 'T' || acid2 == 'U'){ return true; } return false; case 'T': if (acid2 == 'A'){ return true; } return false; case 'G': if (acid2 == 'C'){ return true; } return false; case 'C': if (acid2 == 'G'){ return true; } return false; case 'U': if (acid2 == 'A'){ return true; } return false; default: return false; } } } /** * To check if the two nucleic acids in the base pair are complementary when one of them is a locked nucleic acid. * @return true if the TopAcid and BottomAcid are complementary. There is complementarity if * the two acids (TopAcid, BottomAcid) of the base pair are (AL,T), (TL,A), (CL,G) or (GL,C). */ public boolean isComplementaryLockedPair(){ if (topAcid.equals("AL")) { if (bottomAcid.equals("T")) { return true; } return false; } else if (topAcid.equals("TL")) { if (bottomAcid.equals("A")) { return true; } return false; } else if (topAcid.equals("CL")) { if (bottomAcid.equals("G")) { return true; } return false; } else if (topAcid.equals("GL")) { if (bottomAcid.equals("C")) { return true; } return false; } else if (topAcid.equals("T")) { if (bottomAcid.equals("AL")) { return true; } return false; } else if (topAcid.equals("A")) { if (bottomAcid.equals("TL")) { return true; } return false; } else if (topAcid.equals("G")) { if (bottomAcid.equals("CL")) { return true; } return false; } else if (topAcid.equals("C")) { if (bottomAcid.equals("GL")) { return true; } return false; } else{ return false; } } /** * Check if the Nucleic acid TopAcid is a frequent nucleic acid. * @return true if the TopAcid of BasePair is a frequent nucleic acid. A frequent * nucleic acid is A, T, U, G or C. */ public boolean isFrequentNucleicAcidTopBase(){ if (topAcid.length() != 1){ return false; } else{ char base = topAcid.charAt(0); switch (base) { case 'A': return true; case 'T': return true; case 'C': return true; case 'G': return true; case 'U': return true; default: return false; } } } /** * Check if the Nucleic acid BottomAcid is a frequent nucleic acid. * @return true if the BottomAcid of BasePair is a frequent nucleic acid. A frequent * nucleic acid is A, T, U, G or C. */ public boolean isWatsonCrickBottomBase(){ if (bottomAcid.length() != 1){ return false; } else{ char base = bottomAcid.charAt(0); switch (base) { case 'A': return true; case 'T': return true; case 'C': return true; case 'G': return true; case 'U': return true; default: return false; } } } /** * Check if the nucleic acid represented by TopAcid is a pyrimidine. * @return true if the TopAcid of BasePair is a pyrimidine. C, T and U are pyrimidines. */ public boolean isTopBasePyrimidine(){ if (topAcid.length() != 1){ return false; } else { char base = topAcid.charAt(0); switch (base) { case 'A': return false; case 'T': return true; case 'C': return true; case 'U': return true; case 'G': return false; default: return false; } } } /** * Check if the nucleic acid represented by BottomAcid is a pyrimidine. * @return true if the BottomAcid of BasePair is a pyrimidine. C, T and U are pyrimidines. */ public boolean isBottomBasePyrimidine(){ if (bottomAcid.length() != 1){ return false; } else { char base = bottomAcid.charAt(0); switch (base) { case 'A': return false; case 'T': return true; case 'C': return true; case 'U': return true; case 'G': return false; default: return false; } } } /** * Check if the two nucleic acids of the base pair are (base1, base2) or (base2, base1). * @param base1 : first base (the nucleic acid is represented by a String) * @param base2 : second base (the nucleic acid is represented by a String) * @return true if (TopAcid, BottomAcid) is equal to (base1, base2) or (base2, base1). */ public boolean isBasePairEqualTo(String base1, String base2){ if ((topAcid.equals(base1) && bottomAcid.equals(base2)) || (topAcid.equals(base2) && bottomAcid.equals(base1))){ return true; } return false; } /** * Check if the two nucleic acids of the base pair are (base1, base2). * @param base1 : first base (the nucleic acid is represented by a String) * @param base2 : second base (the nucleic acid is represented by a String) * @return true if (TopAcid, BottomAcid) is strictly equal to (base1, base2). */ public boolean isBasePairStrictlyEqualTo(String base1, String base2){ if (topAcid.equals(base1) && bottomAcid.equals(base2)){ return true; } return false; } /** * This method is called to get the length of the nucleic acid. * @return int length : The maximum length between the TopAcid length and the BottomAcid length. */ public int getLengthAcid(){ if (topAcid == null && bottomAcid == null){ return 0; } else if (topAcid == null){ return bottomAcid.length(); } else if (bottomAcid == null){ return topAcid.length(); } else{ return Math.max(topAcid.length(), bottomAcid.length()); } } /** * To check if the nucleic acids in the base pair are paired. * @return true if the nucleic acids in the base pair are paired. When a nucleic acid is unpaired, there is a gap * in the duplex represented by "-". Consequently, the nucleic acids are paired in BasePair if TopAcid * and bottomAcid are not equal to "-". */ public boolean isUnpaired(){ if (topAcid.equals("-") || bottomAcid.equals("-")){ return true; } return false; } // Public static methods /** * initialises the existingNucleicAcids of BasePair. */ public static void initialiseNucleicAcidList(){ existingNucleicAcids.add("A"); existingNucleicAcids.add("T"); existingNucleicAcids.add("U"); existingNucleicAcids.add("G"); existingNucleicAcids.add("C"); existingNucleicAcids.add("I"); existingNucleicAcids.add("-"); existingNucleicAcids.add("A*"); existingNucleicAcids.add("AL"); existingNucleicAcids.add("TL"); existingNucleicAcids.add("GL"); existingNucleicAcids.add("CL"); existingNucleicAcids.add("UL"); existingNucleicAcids.add("X_C"); existingNucleicAcids.add("X_T"); } /** * This method is called to get the existingNucleicAcids of BasePair. * @return ArrayList existingNucleicAcids of BasePair. */ public static ArrayList getExistingNucleicAcids() { return existingNucleicAcids; } /** * This method is called to get the position of BasePair in the duplex. * @return int position of the BasePair object. */ public int getPosition() { return position; } } MELTING5.2.0/src/melting/exceptions/0000755000175000017500000000000012371207646016467 5ustar marinemarineMELTING5.2.0/src/melting/exceptions/NucleicAcidNotKnownException.java0000644000175000017500000000326712371207646025062 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.exceptions; /** * This class represents an exception for a nucleic acid which is not known by Melting. * It extends RuntimeException. */ public class NucleicAcidNotKnownException extends RuntimeException { // Instance variables private static final long serialVersionUID = 8913295672203816812L; // Inherited constructors public NucleicAcidNotKnownException() { super(); } public NucleicAcidNotKnownException(String message, Throwable cause) { super(message, cause); } public NucleicAcidNotKnownException(Throwable cause) { super(cause); } public NucleicAcidNotKnownException(String message){ super(message); } } MELTING5.2.0/src/melting/exceptions/NoExistingMethodException.java0000644000175000017500000000324012371207646024440 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.exceptions; /** * This class represents an exception for a method or model which doesn't exist. * It extends RuntimeException. */ public class NoExistingMethodException extends RuntimeException { // Instance variables private static final long serialVersionUID = 4480352056557369137L; // Inherited constructors public NoExistingMethodException() { super(); } public NoExistingMethodException(String message, Throwable cause) { super(message, cause); } public NoExistingMethodException(Throwable cause) { super(cause); } public NoExistingMethodException(String message){ super(message); } } MELTING5.2.0/src/melting/exceptions/OptionSyntaxError.java0000644000175000017500000000315412371207646023026 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.exceptions; /** * This class represents an exception raised by an option syntax error. * It extends RuntimeException. */ public class OptionSyntaxError extends RuntimeException { // Instance variables private static final long serialVersionUID = -68893338772781425L; // Inherited constructors public OptionSyntaxError() { super(); } public OptionSyntaxError(String message, Throwable cause) { super(message, cause); } public OptionSyntaxError(Throwable cause) { super(cause); } public OptionSyntaxError(String message){ super(message); } } MELTING5.2.0/src/melting/exceptions/SequenceException.java0000644000175000017500000000314112371207646022760 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.exceptions; /** * This class represents a problem within the sequences. * It extends RuntimeException. */ public class SequenceException extends RuntimeException { // Instance variables private static final long serialVersionUID = -7494134302550466479L; // Inherited constructors public SequenceException() { super(); } public SequenceException(String message, Throwable cause) { super(message, cause); } public SequenceException(Throwable cause) { super(cause); } public SequenceException(String message){ super(message); } } MELTING5.2.0/src/melting/exceptions/MethodNotApplicableException.java0000644000175000017500000000326212371207646025072 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.exceptions; /** * This class represents an exception for a method or model which is not applicable. * It extends RuntimeException. */ public class MethodNotApplicableException extends RuntimeException { // Instance variables private static final long serialVersionUID = 7901928613998187436L; // Inherited constructors public MethodNotApplicableException(String message){ super(message); } public MethodNotApplicableException() { super(); } public MethodNotApplicableException(String message, Throwable cause) { super(message, cause); } public MethodNotApplicableException(Throwable cause) { super(cause); } } MELTING5.2.0/src/melting/exceptions/ThermodynamicParameterError.java0000644000175000017500000000323712371207646025015 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.exceptions; /** * This class represents a problem with the thermodynamic parameters. * It extends RuntimeException. */ public class ThermodynamicParameterError extends RuntimeException { // Instance variables private static final long serialVersionUID = -8458644289304464405L; // Inherited constructors public ThermodynamicParameterError() { super(); } public ThermodynamicParameterError(String message, Throwable cause) { super(message, cause); } public ThermodynamicParameterError(Throwable cause) { super(cause); } public ThermodynamicParameterError(String message){ super(message); } } MELTING5.2.0/src/melting/exceptions/FileException.java0000644000175000017500000000316112371207646022071 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.exceptions; /** * This class represents an exception raised by a parameters file or another Melting file. * It extends RuntimeException. */ public class FileException extends RuntimeException { // Instance variables private static final long serialVersionUID = -8477108314961282300L; // Inherited constructors public FileException() { super(); } public FileException(String message, Throwable cause) { super(message, cause); } public FileException(Throwable cause) { super(cause); } public FileException(String message){ super(message); } } MELTING5.2.0/src/melting/exceptions/NoExistingOutputFileException.java0000644000175000017500000000326112371207646025323 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.exceptions; /** * This class represents an exception for an output file which doesn't exist. * It extends RuntimeException. */ public class NoExistingOutputFileException extends RuntimeException { // Instance variables private static final long serialVersionUID = 8580334876179097236L; // Inherited constructors public NoExistingOutputFileException() { super(); } public NoExistingOutputFileException(String message, Throwable cause) { super(message, cause); } public NoExistingOutputFileException(Throwable cause) { super(cause); } public NoExistingOutputFileException(String message){ super(message); } } MELTING5.2.0/src/melting/configuration/0000755000175000017500000000000012371207646017155 5ustar marinemarineMELTING5.2.0/src/melting/configuration/MethodText.java0000644000175000017500000000421312371207646022105 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package melting.configuration; /** * The text representations corresponding to a method used in melting * temperature computation. They are: * - The full name of the method (e.g., 'Hicks and Santalucia (2004)') * - The command-line flag corresponding to the method (e.g., 'san04'). * * @author John Gowers */ public class MethodText { /** * The full name of the method. */ private String methodName; /** * The command-line flag corresponding to the method. */ private String methodCommandLineFlag; /** * Sets up the method name and command line flag. * @param methodName The full name of the method. * @param methodCommandLineFlag The command-line flag corresponding to * the method. */ public MethodText(String methodName, String methodCommandLineFlag) { this.methodName = methodName; this.methodCommandLineFlag = methodCommandLineFlag; } /** * Gets the method name. * @return The full name of the method. */ public String getMethodName() { return methodName; } /** * Gets the method command line flag. * @return The command line flag corresponding to this method. */ public String getMethodCommandLineFlag() { return methodCommandLineFlag; } } MELTING5.2.0/src/melting/configuration/OptionManagement.java0000644000175000017500000011435712371207646023300 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.configuration; import melting.Environment; import melting.Helper; import melting.Main; import melting.MeltingFormatter; import melting.exceptions.FileException; import melting.exceptions.NoExistingOutputFileException; import melting.exceptions.OptionSyntaxError; import melting.sequences.BasePair; import melting.sequences.NucleotidSequences; import java.io.*; import java.util.ArrayList; import java.util.HashMap; import java.util.Iterator; import java.util.Map; import java.util.logging.*; /** * This class contains all the methods necessary to manage the options entered by the user. * It registers also all the possible options names, Melting version number, pathway of the * data files, default options, meltingLogger Logger, etc... */ public class OptionManagement { // Instance variables /** * Option name for the melting help documentation. */ public static final String meltingHelp = "-h"; /** * Alternative option name for the melting help documentation. */ public static final String meltingHelpAlt = "-?"; /** * Option name for the melting legal information. */ public static final String legalInformation = "-L"; /** * Option name for the default melting data files pathway. */ public static final String dataPathway = "-p"; /** * Option name for the current melting version number. */ public static final String versionNumber = "-V"; /** * Option name for the choice of computation method (approximative "-A" or nearest neighbor "-NN"). */ public static final String globalMethod = "-mode"; /** * Option name for the choice of approximative computation method. */ public static final String approximativeMode = "-am"; /** * Option name for the choice of nearest neighbor computation method. */ public static final String NNMethod = "-nn"; /** * Option name for the choice of single mismatch computation method. */ public static final String singleMismatchMethod = "-sinMM"; /** * Option name for the choice of GU base pairs computation method. */ public static final String wobbleBaseMethod = "-GU"; /** * Option name for the choice of tandem mismatches computation method. */ public static final String tandemMismatchMethod = "-tan"; /** * Option name for the choice of internal loop computation method. */ public static final String internalLoopMethod = "-intLP"; /** * Option name for the choice of single dangling end computation method. */ public static final String singleDanglingEndMethod = "-sinDE"; /** * Option name for the choice of double dangling end computation method. */ public static final String doubleDanglingEndMethod = "-secDE"; /** * Option name for the choice of long dangling end computation method. */ public static final String longDanglingEndMethod = "-lonDE"; /** * Option name for the choice of single bulge loop computation method. */ public static final String singleBulgeLoopMethod = "-sinBU"; /** * Option name for the choice of long bulge loop computation method. */ public static final String longBulgeLoopMethod = "-lonBU"; /** * Option name for the choice of CNG repeats computation method. */ public static final String CNGMethod = "-CNG"; /** * Option name for the choice of inosine computation method. */ public static final String inosineMethod = "-ino"; /** * Option name for the choice of hydroxyadenine computation method. */ public static final String hydroxyadenineMethod = "-ha"; /** * Option name for the choice of azobenzene computation method. */ public static final String azobenzeneMethod = "-azo"; /** * Option name for the choice of locked nucleic acid computation method. */ public static final String lockedAcidMethod = "-lck"; /** * Option name for the choice of tandem locked nucleic acid computation method. */ public static final String tandemLockedAcidMethod = "-tanLck"; /** * Option name for the choice of locked nucleic acid with single mismatch computation method. */ public static final String lockedAcidSingleMismatchMethod = "-sinMMLck"; /** * Option name for the sequence (5'3'). Mandatory */ public static final String sequence = "-S"; /** * Option name for the complementary sequence (3'5'). Not always mandatory. */ public static final String complementarySequence = "-C"; /** * Option name for the different ion and agent concentrations (mol/L). Mandatory */ public static final String solutioncomposition = "-E"; /** * Option name for the oligomer concentration (mol/L). Mandatory */ public static final String nucleotides = "-P"; /** * Option name for the type of hybridization. Mandatory */ public static final String hybridization = "-H"; /** * Option name for the choice of ion correction method. */ public static final String ionCorrection = "-ion"; /** * Option name for the choice of sodium equivalence method. */ public static final String NaEquivalentMethod = "-naeq"; /** * Option name for the choice of DMSO correction computation method. */ public static final String DMSOCorrection = "-DMSO"; /** * Option name for the choice of formamide correction computation method. */ public static final String formamideCorrection = "-for"; /** * Option name to activate the verbose mode. */ public static final String verboseMode = "-v"; /** * Option name for the threshold value. */ public static final String threshold = "-T"; /** * Option name for the data file pathway. */ public static final String NN_Path = "-NNPath"; /** * Option name to print the melting results in an output file. */ public static final String outPutFile = "-O"; /** * Option name to precise the self complementarity of the sequences. */ public static final String selfComplementarity = "-self"; /** * Option name for the oligomer concentration correction factor. */ public static final String factor = "-F"; /** * Logger meltingLogger : Logger object to print the Melting warning, severe or/and info messages */ private static final Logger meltingLogger = Logger.getLogger("melting"); /** * ArrayList registerPatternModels : contains the option names to choose a pattern model. */ private static final ArrayList registerPatternModels = new ArrayList(); /** * ArrayList registerMeltingVariables : contains the option names to choose the private static instance variables values of the OptionManagement * object. (data file pathways, threshold value, etc...). */ private static final ArrayList registerMeltingVariables = new ArrayList(); /** * ArrayList registerEnvironmentOptions : contains the option names to choose the Melting environment (type of hybridization, sequences, concentrations, etc...). */ private static final ArrayList registerEnvironmentOptions = new ArrayList(); /** * String version : current Melting version number. */ private static final String version = "5.2.0"; /** * String dataPathwayValue : default Melting data file pathway. (files containing * the thermodynamic parameters.) */ public static String dataPathwayValue = (System.getenv("NN_PATH") != null)?System.getenv("NN_PATH"):".."+File.separatorChar+"Data"; /** * int thresholdValue : the threshold value. It is the maximum oligonucleotides length for which we * will use the nearest neighbor computation. */ private static int thresholdValue = 60; /** * int factorValue : default oligomer concentration factor value */ private static int factorValue = 4; /** * HashMap DNADefaultOptions : contains the default options if the type of hybridization is "dnadna" */ private HashMap DNADefaultOptions = new HashMap(); /** * HashMap RNADefaultOptions : contains the default options if the type of hybridization is "rnarna" */ private HashMap RNADefaultOptions = new HashMap(); /** * HashMap hybridDefaultOptions : contains the default options if the type of hybridization is "dnarna" or "rnadna" */ private HashMap hybridDefaultOptions = new HashMap(); /** * HashMap mRNADefaultOptions : contains the default options if the type of hybridization is "mrnarna" or "rnamrna" */ private HashMap mRNADefaultOptions = new HashMap(); // OptionManagement constructor /** * creates an OptionManagement object. initialises the default options, variables, etc. */ public OptionManagement(){ initialisesDNADefaultOptions(); initialiseRNADefaultOptions(); initialiseHybridDefaultOptions(); initialiseMRNADefaultOptions(); initialiseMeltingVariables(); initialiseRegisterPatternModels(); initialiseRegisterEnvironmentOptions(); } // private methods /** * Initialises the registerPatternModels of OptionManagement. */ private void initialiseRegisterPatternModels(){ registerPatternModels.add(NNMethod); registerPatternModels.add(singleMismatchMethod); registerPatternModels.add(wobbleBaseMethod); registerPatternModels.add(tandemMismatchMethod); registerPatternModels.add(internalLoopMethod); registerPatternModels.add(singleDanglingEndMethod); registerPatternModels.add(doubleDanglingEndMethod); registerPatternModels.add(longDanglingEndMethod); registerPatternModels.add(singleBulgeLoopMethod); registerPatternModels.add(longBulgeLoopMethod); registerPatternModels.add(CNGMethod); registerPatternModels.add(inosineMethod); registerPatternModels.add(hydroxyadenineMethod); registerPatternModels.add(azobenzeneMethod); registerPatternModels.add(lockedAcidMethod); registerPatternModels.add(tandemLockedAcidMethod); registerPatternModels.add(lockedAcidSingleMismatchMethod); } /** * Initialises the registerEnvironmentOptions of OptionManagement. */ private void initialiseRegisterEnvironmentOptions(){ registerEnvironmentOptions.add(solutioncomposition); registerEnvironmentOptions.add(globalMethod); registerEnvironmentOptions.add(approximativeMode); registerEnvironmentOptions.add(NaEquivalentMethod); registerEnvironmentOptions.add(sequence); registerEnvironmentOptions.add(complementarySequence); registerEnvironmentOptions.add(nucleotides); registerEnvironmentOptions.add(hybridization); registerEnvironmentOptions.add(ionCorrection); registerEnvironmentOptions.add(DMSOCorrection); registerEnvironmentOptions.add(formamideCorrection); } /** * Initialises the registerMeltingVariables of OptionManagement. */ private void initialiseMeltingVariables(){ registerMeltingVariables.add(NN_Path); registerMeltingVariables.add(threshold); registerMeltingVariables.add(factor); } /** * initialises the DNADefaultOptions of OptionManagement. */ private void initialisesDNADefaultOptions() { this.DNADefaultOptions.put(NNMethod, "all97"); this.DNADefaultOptions.put(singleMismatchMethod, "allsanpey"); this.DNADefaultOptions.put(tandemMismatchMethod, "allsanpey"); this.DNADefaultOptions.put(internalLoopMethod, "san04"); this.DNADefaultOptions.put(singleDanglingEndMethod, "bom00"); this.DNADefaultOptions.put(doubleDanglingEndMethod, "sugdna02"); this.DNADefaultOptions.put(singleBulgeLoopMethod, "tan04"); this.DNADefaultOptions.put(longDanglingEndMethod, "sugdna02"); this.DNADefaultOptions.put(longBulgeLoopMethod, "san04"); this.DNADefaultOptions.put(approximativeMode, "wetdna91"); this.DNADefaultOptions.put(DMSOCorrection, "ahs01"); this.DNADefaultOptions.put(formamideCorrection, "bla96"); this.DNADefaultOptions.put(inosineMethod, "san05"); this.DNADefaultOptions.put(hydroxyadenineMethod, "sug01"); this.DNADefaultOptions.put(azobenzeneMethod, "asa05"); this.DNADefaultOptions.put(lockedAcidMethod, "owc11"); this.DNADefaultOptions.put(tandemLockedAcidMethod, "owc11"); this.DNADefaultOptions.put(lockedAcidSingleMismatchMethod, "owc11"); this.DNADefaultOptions.put(NaEquivalentMethod, "ahs01"); } /** * initialises the RNADefaultOptions of OptionManagement. */ private void initialiseRNADefaultOptions() { this.RNADefaultOptions.put(NNMethod, "xia98"); this.RNADefaultOptions.put(singleMismatchMethod, "zno07"); this.RNADefaultOptions.put(wobbleBaseMethod, "ser12"); this.RNADefaultOptions.put(tandemMismatchMethod, "tur06"); this.RNADefaultOptions.put(internalLoopMethod, "tur06"); this.RNADefaultOptions.put(singleBulgeLoopMethod, "tur06"); this.RNADefaultOptions.put(longBulgeLoopMethod, "tur06"); this.RNADefaultOptions.put(CNGMethod, "bro05"); this.RNADefaultOptions.put(approximativeMode, "wetrna91"); this.RNADefaultOptions.put(inosineMethod, "zno07"); this.RNADefaultOptions.put(NaEquivalentMethod, "ahs01"); this.RNADefaultOptions.put(DMSOCorrection, "ahs01"); this.RNADefaultOptions.put(formamideCorrection, "bla96"); this.RNADefaultOptions.put(singleDanglingEndMethod, "ser08"); this.RNADefaultOptions.put(doubleDanglingEndMethod, "ser06"); this.RNADefaultOptions.put(longDanglingEndMethod, "sugrna02"); } /** * initialises the hybridDefaultOptions of OptionManagement. */ private void initialiseHybridDefaultOptions() { this.hybridDefaultOptions.put(NNMethod, "sug95"); this.hybridDefaultOptions.put(singleMismatchMethod, "wat11"); this.hybridDefaultOptions.put(approximativeMode, "wetdnarna91"); this.hybridDefaultOptions.put(NaEquivalentMethod, "ahs01"); this.hybridDefaultOptions.put(DMSOCorrection, "ahs01"); this.hybridDefaultOptions.put(formamideCorrection, "bla96"); } /** * initialises the mRNADefaultOptions of OptionManagement. */ private void initialiseMRNADefaultOptions() { this.mRNADefaultOptions.put(NNMethod, "tur06"); this.mRNADefaultOptions.put(NaEquivalentMethod, "ahs01"); this.mRNADefaultOptions.put(DMSOCorrection, "ahs01"); this.mRNADefaultOptions.put(formamideCorrection, "bla96"); } /** * to check if the argument 'option' entered by the user is an option value. * @param option * @return true if the argument 'option' entered by the user is an option value. * Ex : "-nn" => isAnOptionValue("-nn") = false * Ex : "san04" => isAnOptionValue("san04") = true */ private boolean isAnOptionValue(String option){ if (option.length() == 0){ return false; } if (option.charAt(0) != '-'){ return true; } return false; } /** * changes the default Threshold value, correction factor value and/or data file pathway value if the user wants to. * @param args : contains the options entered by the user * If there is an error in the options syntax, a OptonSyntaxError is thrown. */ private void setOptionValues(String [] args){ boolean isNecessaryToSetOptionsValues = true; if (args.length == 1){ isNecessaryToSetOptionsValues = false; } if (isNecessaryToSetOptionsValues){ for (int i = 0;i < args.length ; i++){ String option = args[i]; if (i == args.length - 1){ isNecessaryToSetOptionsValues = false; break; } String value = args[i+1]; if (isAnOptionValue(option) == false){ if (option.equals(NN_Path)){ if (isAnOptionValue(value)){ dataPathwayValue = value; if (!new File(dataPathwayValue).exists()){ throw new OptionSyntaxError("\n Cannot find where the thermodynamic parameters are located. "+NN_Path+" was:"+dataPathwayValue+". Please set " + "a valid "+NN_Path+" option (path to the folder containing thermodynamic parameters)"); } } else { throw new OptionSyntaxError("\n I don't understand the option " + option + " " + value + "."); } } } else if (option.equals(threshold)){ if (isAnOptionValue(value)){ if (Integer.getInteger(value) != null && Integer.parseInt(value) >= 0) { thresholdValue = Integer.parseInt(value); } else { throw new OptionSyntaxError("\n The threshold (option " + threshold + ") must be a strictly positive numeric value."); } } else { throw new OptionSyntaxError("\n I don't understand the option " + option + " " + value + "."); } } else if (option.equals(factor)){ if (isAnOptionValue(value)){ if (Integer.getInteger(value) != null && (Integer.parseInt(value) == 1 || Integer.parseInt(value) == 4)) { factorValue = Integer.parseInt(value); } else { throw new OptionSyntaxError("\n The correction factor (option " + factor + ") must be 1, 2 or 4."); } } else { throw new OptionSyntaxError("\n I don't understand the option " + option + " " + value + "."); } } } } } /** * displays Melting help documentation. * If a FileNotFoundException or a IOException is caught, a FileException is thrown. */ public void readMeltingHelp(){ try { InputStream help = Main.class.getResourceAsStream("help.txt"); BufferedReader buffer = new BufferedReader(new InputStreamReader(help)); String line = buffer.readLine(); while (line != null){ meltingLogger.log(Level.INFO, line); line = buffer.readLine(); } buffer.close(); } catch (FileNotFoundException e) { throw new FileException("\n The help file doesn't exist. Check if the melting help file is src/melting/help.txt", e); } catch (IOException e) { throw new FileException("\n The help file can't be read or can't be closed. Check src/melting/help.txt.", e); } } /** * displays Melting legal information. */ private void readLegalInformation(){ StringBuffer legalInformation = new StringBuffer(); legalInformation.append(" Melting 5 is copyright (C) 2009 by Nicolas Le Novère and Marine Dumousseau\n\n"); legalInformation.append(" This program is free software; you can redistribute it\n"); legalInformation.append(" and/or modify it under the terms of the GNU General Public\n"); legalInformation.append(" License as published by the Free Software Foundation;\n"); legalInformation.append(" either version 2 of the License, or (at your option) any\n"); legalInformation.append(" later version.\n"); legalInformation.append(" This program is distributed in the hope that it will be\n"); legalInformation.append(" useful, but WITHOUT ANY WARRANTY; without even the implied\n"); legalInformation.append(" warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR\n"); legalInformation.append(" PURPOSE. See the GNU General Public License for more\n"); legalInformation.append(" details.\n\n"); legalInformation.append(" You should have received a copy of the GNU General Public\n"); legalInformation.append(" License along with this program; if not, write to the Free\n"); legalInformation.append(" Software Foundation, Inc., 59 Temple Place, Suite 330,\n"); legalInformation.append(" Boston, MA 02111-1307 USA\n\n"); legalInformation.append(" Nicolas Le Novère and Marine Dumousseau, Computational Biology, EMBL-EBI\n"); legalInformation.append(" Hinxton CB10 1SD United-Kingdom\n"); legalInformation.append(" lenov@ebi.ac.uk\n"); meltingLogger.log(Level.INFO, legalInformation.toString()); } /** * to check if all mandatory options are present and valid. (hybridization type, ion concentrations, sequence (5'3'), oligomer concentration and sometimes the * complementary sequence (3'5')) * @param optionSet : contains the options (default options and options entered by the user) * @return true if all mandatory options are present and valid. * If one of the required options is not valid, an OptionSynthaxError is thrown. */ private boolean hasRequiredOptions(HashMap optionSet){ boolean needComplementaryInput = false; if (optionSet.containsKey(hybridization) == false || optionSet.containsKey(nucleotides) == false || optionSet.containsKey(sequence) == false){ return false; } try { double val = Double.parseDouble(optionSet.get(nucleotides)); if (val <= 0){ throw new OptionSyntaxError("\n The oligomer concentration (entered with the option " + nucleotides + ") must be strictly positive."); } } catch (NumberFormatException e) { throw new OptionSyntaxError("\n The oligomer concentration (entered with the option " + nucleotides + ") must be a numeric value.", e); } String value = optionSet.get(sequence).toUpperCase(); BasePair.initialiseNucleicAcidList(); if (NucleotidSequences.checkSequence(value)){ if ((value.contains("I") && optionSet.get(selfComplementarity).equals("false")) || value.contains("A*")){ needComplementaryInput = true; } } else { throw new OptionSyntaxError("\n The sequence (entered with the option " + sequence + ") contains some characters we can't understand."); } if (checkConcentrations(optionSet.get(solutioncomposition)) == false) { throw new OptionSyntaxError("\n There is one syntax mistake in the ion and denaturing agent concentrations. Check the option" + solutioncomposition + "."); } if(optionSet.containsKey(complementarySequence)){ if (NucleotidSequences.checkSequence(optionSet.get(OptionManagement.complementarySequence)) == false){ throw new OptionSyntaxError("\n The complementary sequence (entered with the option " + complementarySequence + ") contains some characters we can't understand."); } } else if (needComplementaryInput && optionSet.containsKey(complementarySequence) == false){ return false; } else if (optionSet.containsKey(complementarySequence) == false && needComplementaryInput == false){ if (NucleotidSequences.isSelfComplementarySequence(optionSet.get(OptionManagement.sequence).toUpperCase()) || optionSet.get(selfComplementarity).equals("true")){ optionSet.put(selfComplementarity, "true"); optionSet.put(factor, "1"); String seq2 = NucleotidSequences.getInversedSequence(optionSet.get(sequence)); optionSet.put(complementarySequence, seq2); } else { String seq2 = NucleotidSequences.getComplementarySequence(optionSet.get(sequence), optionSet.get(hybridization)); optionSet.put(complementarySequence, seq2); } } return true; } /** * to check if all the ion and agent concentrations entered by the user are valid. (positive numeric values) * @param solutionComposition : different ion and agent concentrations * @return true if all the ion and agent concentrations entered by the are valid. * If at least one of the concentrations is not valid, an OptionSynthaxException is thrown. * If a NumberFormatException is caught, an OptionSynthaxError is thrown. */ private boolean checkConcentrations(String solutionComposition){ String [] solution = solutionComposition.split(":"); if (solution == null){ throw new OptionSyntaxError("\n There is a syntax error in the option value of " + solutioncomposition + "."); } for (int i = 0; i < solution.length; i++){ String [] couple = solution[i].split("="); if (couple == null){ throw new OptionSyntaxError("\n There is a syntax error in the option value of " + solutioncomposition + "."); } String concentration = solution[i].split("=")[1]; double val = Double.parseDouble(concentration); try { if (val < 0){ throw new OptionSyntaxError("\n Each concentration entered with the option " + solutioncomposition + "must be positive."); } } catch (NumberFormatException e) { throw new OptionSyntaxError("\n Each concentration entered with the option " + solutioncomposition + " must be a numeric value.", e); } } return true; } /** * puts the default options in a new HashMap depending on the type of hybridization entered by the user. * @param args : contains the options entered by the user. * @return HasMap containing the default options. The default options depend on the type of hybridization entered by the user. * If the type of hybridization is missing, an OptionSyntaxError is thrown. */ private HashMap initialiseDefaultOptions(String [] args){ HashMap optionSet = new HashMap (); String hybrid = ""; for (int i = 0; i < args.length; i++){ if (args[i].equals(OptionManagement.hybridization)){ if (i != args.length - 1 && isAnOptionValue(args[i + 1])){ hybrid = args[i + 1]; break; } } } if (hybrid.equals("dnadna")) { optionSet.putAll(DNADefaultOptions); } else if (hybrid.equals("rnarna")) { optionSet.putAll(RNADefaultOptions); } else if (hybrid.equals("rnadna") || hybrid.equals("dnarna")) { optionSet.putAll(hybridDefaultOptions); } else if (hybrid.equals("mrnarna") || hybrid.equals("rnamrna")) { optionSet.putAll(mRNADefaultOptions); } else { throw new OptionSyntaxError("\n The hybridization type is required. It can be dnadna, rnarna, rnadna (dnarna) or mrnarna (rnamrna)."); } optionSet.put(solutioncomposition, "Na=0:Mg=0:K=0:Tris=0:dNTP=0:DMSO=0:formamide=0"); if (!new File(dataPathwayValue).exists()){ throw new OptionSyntaxError("\n Cannot find where the thermodynamic parameters are located. Actual NN_PATH:"+dataPathwayValue+". Please set " + "the NN_PATH environment variable (path to the folder containing thermodynamic parameters)"); } optionSet.put(NN_Path, dataPathwayValue); optionSet.put(threshold, Integer.toString(thresholdValue)); optionSet.put(factor, Integer.toString(factorValue)); optionSet.put(globalMethod, "def"); optionSet.put(selfComplementarity, "false"); return optionSet; } /** * initialises the meltingLogger. */ public void initialiseLogger(){ StreamHandler handler = new StreamHandler(System.out, new MeltingFormatter()); meltingLogger.setUseParentHandlers(false); meltingLogger.addHandler(handler); meltingLogger.setLevel(Level.INFO); } /** * the verbose mode introduction. (Melting introduction) * @return String containing the melting introduction for the verbose mode. */ private String getVerbose(){ StringBuffer verboseValue = new StringBuffer(); verboseValue.append("******************************************************************************\n"); verboseValue.append("melting " + version + "\n"); verboseValue.append("This program computes for a nucleotide probe, the enthalpy, the entropy \n"); verboseValue.append("and the melting temperature of the binding to its complementary template. \n"); verboseValue.append("Four types of hybridisation are possible: DNA/DNA, DNA/RNA, RNA/RNA and 2-O-methyl RNA/RNA. \n"); verboseValue.append("Copyright (C) Nicolas Le Novère and Marine Dumousseau 2009 \n \n"); verboseValue.append("******************************************************************************\n"); return verboseValue.toString(); } /** * collects the options entered by the user and stocks them in a HashMap. * @param args : contains the options entered by the user. * @return HasMap containing the options entered by the user. * If one of the options is invalid, an OptionsSyntaxError is thrown. * If one of the Melting required options is missing, an OptionsSyntaxError is thrown. */ private HashMap collectOptions(String [] args){ boolean isOutputFile = false; if (args.length < 2){ throw new OptionSyntaxError("\n Some required options are missing. Check the manual for further information about MELTING options."); } initialiseLogger(); setOptionValues(args); HashMap optionSet = initialiseDefaultOptions(args); for (int i = 0;i <= args.length - 1; i++){ String option = args[i]; String value = ""; if (i + 1 <= args.length - 1){ value = args[i+1]; } boolean isAnValue = isAnOptionValue(option); if (i > 0){ if (args[i - 1].equals(OptionManagement.sequence) || args[i - 1].equals(OptionManagement.complementarySequence)){ isAnValue = true; } } if (isAnValue == false){ if (option.equals(OptionManagement.verboseMode)){ meltingLogger.setLevel(Level.FINE); Handler[] handlers = meltingLogger.getHandlers(); for ( int index = 0; index < handlers.length; index++ ) { if (isOutputFile && handlers[index] instanceof FileHandler){ handlers[index].setLevel( Level.FINE ); } else if (isOutputFile == false){ handlers[index].setLevel( Level.FINE ); } } } else if (option.equals(OptionManagement.outPutFile)){ isOutputFile = true; if (isAnOptionValue(value)){ try { Handler[] handlers = meltingLogger.getHandlers(); for ( int index = 0; index < handlers.length; index++ ) { handlers[index].setLevel( Level.OFF ); } FileHandler fileHandler = new FileHandler(value); fileHandler.setLevel(meltingLogger.getLevel()); fileHandler.setFormatter(new MeltingFormatter()); meltingLogger.addHandler(fileHandler); } catch (SecurityException e) { throw new NoExistingOutputFileException("\n We cannot output the results in a file. Check the option " + outPutFile, e); } catch (IOException e) { throw new NoExistingOutputFileException("\n We cannot output the results in a file. Check the option " + outPutFile, e); } } else{ throw new OptionSyntaxError("I don't understand the option " + option + " " + value + ". We need a file name after the option " + outPutFile); } } else if (option.equals(OptionManagement.selfComplementarity)){ optionSet.put(option, "true"); optionSet.put(factor, "1"); } else if (registerEnvironmentOptions.contains(option)){ if (option.equals(approximativeMode)){ optionSet.put(globalMethod, "A"); if (isAnOptionValue(value)){ optionSet.put(option, value); } } else if (isAnOptionValue(value) || option.equals(OptionManagement.sequence) || option.equals(OptionManagement.complementarySequence)){ optionSet.put(option, value); } else{ throw new OptionSyntaxError("\n I don't understand the option " + option + " " + value + "."); } } else if (registerMeltingVariables.contains(option) == false && registerPatternModels.contains(option)){ if (option.equals(NNMethod)){ optionSet.put(globalMethod, "NN"); if (isAnOptionValue(value)){ optionSet.put(option, value); } } else if (isAnOptionValue(value)){ if (Helper.useOtherDataFile(value) && Helper.extractsOptionMethodName(value).length() == 0){ String newValue = optionSet.get(option) + value; optionSet.put(option, newValue); } else { optionSet.put(option, value); } } else{ throw new OptionSyntaxError("\n I don't understand the option " + option + " " + value + "."); } } else if (registerMeltingVariables.contains(option) == false){ throw new OptionSyntaxError("\n I don't understand the option " + option + " " + value + "."); } } } if (hasRequiredOptions(optionSet) == false){ throw new OptionSyntaxError("\n To compute, MELTING need at less the hybridization type " + "(option " + hybridization + "), the nucleic acid concentration (option " + nucleotides + ") and the sequence (option " + sequence + "). If there " + "are inosine bases in the sequence, a complementary sequence is required (option" + complementarySequence + ")."); } meltingLogger.log(Level.FINE, getVerbose()); return optionSet; } // public methods /** * This method is called to get the DNADefaultOptions of OptionManagement. * @return the DNADefaultOptions of OptionManagement. */ public HashMap getDNADefaultOptions() { return DNADefaultOptions; } /** * This method is called to get the RNADefaultOptions of OptionManagement. * @return the RNADefaultOptions of OptionManagement. */ public HashMap getRNADefaultOptions() { return RNADefaultOptions; } /** * This method is called to get the hybridDefaultOptions of OptionManagement. * @return the hybridDefaultOptions of OptionManagement. */ public HashMap getHybridDefaultOptions() { return hybridDefaultOptions; } /** * This method is called to get the mRNADefaultOptions of OptionManagement. * @return the mRNADefaultOptions HashMap of the OptionManagement object. */ public HashMap getMRNADefaultOptions() { return mRNADefaultOptions; } /** * to check if the user just wants to know some information about melting. (help documentation, legal information, data file pathway or Melting version number) * @param args : contains the options entered by the user * @return true if the user wants to know some information about melting. */ public boolean isMeltingInformationOption(String [] args){ for (int i = 0;i < args.length; i++){ String option = args[i]; if (isAnOptionValue(option) == false){ if (option.equals(meltingHelp) || option.equals(meltingHelpAlt)){ return true; } else if (option.equals(legalInformation)){ return true; } else if (option.equals(dataPathway)){ return true; } else if (option.equals(versionNumber)){ return true; } } } return false; } /** * if at least one of the options entered by the user is an option to display some information about Melting, * the requested information is displayed. * @param args : contains the option entered by the user */ public void readOptions(String [] args){ setOptionValues(args); initialiseLogger(); for (int i = 0;i < args.length; i++){ String option = args[i]; if (isAnOptionValue(option) == false){ if (option.equals(meltingHelp) || option.equals(meltingHelpAlt)){ readMeltingHelp(); } else if (option.equals(legalInformation)){ readLegalInformation(); } else if (option.equals(dataPathway)){ meltingLogger.log(Level.INFO, "\n The current data files are in "+ dataPathwayValue + "."); } else if (option.equals(versionNumber)){ meltingLogger.log(Level.INFO, "\n This MELTING program is the version "+ version + "."); } } } } /** * collects the options entered by the user and creates an Environment from them. * @param args : contains the options entered by the user * @return Environment initialized with the default options and the options entered by the user. */ public Environment createEnvironment(String [] args){ HashMap optionDictionnary = collectOptions(args); Environment environment = new Environment(optionDictionnary); OptionManagement.logMessage("\n Environment : "); Iterator> entry = environment.getConcentrations().entrySet().iterator(); while (entry.hasNext()){ Map.Entry couple = entry.next(); String ion = couple.getKey(); Double concentration = couple.getValue(); OptionManagement.logMessage(ion + " = " + concentration + " mol / L"); } OptionManagement.logMessage("hybridization type : " + environment.getHybridization()); OptionManagement.logMessage("probe concentration : " + environment.getNucleotides() + "mol/L"); OptionManagement.logMessage("correction factor F : " + environment.getFactor()); if (environment.isSelfComplementarity()){ OptionManagement.logMessage("self complementarity "); } else{ OptionManagement.logMessage("no self complementarity "); } OptionManagement.logMessage("sequence : " + environment.getSequences().getSequence()); OptionManagement.logMessage("complementary sequence : " + environment.getSequences().getComplementary()); return environment; } /** * Logs an error to the melting logger. * @param errorText The text of the error. */ public static void logError(String errorText) { meltingLogger.log(Level.SEVERE, errorText); } /** * Logs an error message to the melting logger, along with the error itself. * @param errorText The text of the error. * @param throwable The error itself. */ public static void logError(String errorText, Throwable throwable) { meltingLogger.log(Level.SEVERE, errorText, throwable); } /** * Logs a warning to the melting logger. * @param warningText The text of the warning. */ public static void logWarning(String warningText) { meltingLogger.log(Level.WARNING, warningText); } /** * Logs information to the melting logger. * @param infoText The information to log. */ public static void logInfo(String infoText) { meltingLogger.log(Level.INFO, infoText); } /** * Logs a message to the melting logger. * @param messageText The text of the message. */ public static void logMessage(String messageText) { meltingLogger.log(Level.FINE, messageText); } /** * Logs the name of a method to the melting logger. * @param methodName The method name. */ public static void logMethodName(String methodName) { logMessage(" from " + methodName + "."); } /** * Logs a file name to the melting logger. * @param fileName The file name to log. */ public static void logFileName(String fileName) { logMessage("\n File name : " + fileName); } /** * Logs a temperature equation to the melting logger. * @param temperatureEquation The temperature equation to log. */ public static void logTemperatureEquation(String temperatureEquation) { logMessage("Temperature equation: "); logMessage(temperatureEquation); } } MELTING5.2.0/src/melting/configuration/RegisterMethods.java0000644000175000017500000012373412371207646023142 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.configuration; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.approximativeMethods.*; import melting.exceptions.MethodNotApplicableException; import melting.exceptions.NoExistingMethodException; import melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection; import melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection; import melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection; import melting.ionCorrection.mixedNaMgCorrections.Owczarzy08MixedNaMgCorrection; import melting.ionCorrection.mixedNaMgCorrections.Tan07MixedNaMgCorrection; import melting.ionCorrection.sodiumCorrections.*; import melting.ionCorrection.sodiumEquivalence.Ahsen01_NaEquivalent; import melting.ionCorrection.sodiumEquivalence.Mitsuhashi96NaEquivalent; import melting.ionCorrection.sodiumEquivalence.Peyret00_NaEquivalent; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.MeltingComputationMethod; import melting.methodInterfaces.PatternComputationMethod; import melting.methodInterfaces.SodiumEquivalentMethod; import melting.methodInterfaces.NamedMethod; import melting.nearestNeighborModel.NearestNeighborMode; import melting.otherCorrections.dmsoCorrections.Ahsen01DMSOCorrection; import melting.otherCorrections.dmsoCorrections.Cullen76DMSOCorrection; import melting.otherCorrections.dmsoCorrections.Escara80DMSOCorrection; import melting.otherCorrections.dmsoCorrections.Musielski81DMSOCorrection; import melting.otherCorrections.formamideCorrections.Blake96FormamideCorrection; import melting.otherCorrections.formamideCorrections.FormamideLinearMethod; import melting.patternModels.InternalLoops.Santalucia04InternalLoop; import melting.patternModels.InternalLoops.Turner06InternalLoop; import melting.patternModels.InternalLoops.Znosko071x2Loop; import melting.patternModels.cngPatterns.Broda05CNGRepeats; import melting.patternModels.cricksPair.*; import melting.patternModels.longBulge.Santalucia04LongBulgeLoop; import melting.patternModels.longBulge.Turner99_06LongBulgeLoop; import melting.patternModels.longDanglingEnds.Sugimoto02DNADanglingEnd; import melting.patternModels.longDanglingEnds.Sugimoto02RNADanglingEnd; import melting.patternModels.secondDanglingEnds.Serra05DoubleDanglingEnd; import melting.patternModels.secondDanglingEnds.Serra06DoubleDanglingEnd; import melting.patternModels.singleBulge.Santalucia04SingleBulgeLoop; import melting.patternModels.singleBulge.Serra07SingleBulgeLoop; import melting.patternModels.singleBulge.Tanaka04SingleBulgeLoop; import melting.patternModels.singleBulge.Turner99_06SingleBulgeLoop; import melting.patternModels.singleDanglingEnds.Bommarito00SingleDanglingEnd; import melting.patternModels.singleDanglingEnds.Serra06_08SingleDanglingEnd; import melting.patternModels.singleMismatch.AllawiSantaluciaPeyret97_98_99mm; import melting.patternModels.singleMismatch.Watkins11mm; import melting.patternModels.singleMismatch.Turner06mm; import melting.patternModels.singleMismatch.Znosko07mm; import melting.patternModels.singleMismatch.Znosko08mm; import melting.patternModels.specificAcids.*; import melting.patternModels.tandemMismatches.AllawiSantaluciaPeyret97_98_99tanmm; import melting.patternModels.tandemMismatches.Turner99_06tanmm; import melting.patternModels.wobble.Santalucia05Inosine; import melting.patternModels.wobble.Serra12Wobble; import melting.patternModels.wobble.Turner99Wobble; import melting.patternModels.wobble.Znosko07Inosine; import java.util.ArrayList; import java.util.HashMap; import java.util.Map; /** * This class registers all the methods and models implemented by Melting. */ public class RegisterMethods { // Instance variables /** * HasMap NaEqMethod : contains all the methods for sodium equivalence. */ private static HashMap> NaEqMethod = new HashMap>(); /** * HasMap approximativeMethod : contains all the methods for approximative computation. */ private static HashMap> approximativeMethod = new HashMap>(); /** * HasMap cricksMethod : contains all the methods for Crick's pair computation. */ private static HashMap> cricksMethod = new HashMap>(); /** * HasMap meltingComputationMethods : contains all the methods for enthalpy, entropy and melting temperature computation. */ private static HashMap> meltingComputationMethods = new HashMap>(); /** * HasMap singleMismatchMethod : contains all the methods for single mismatch computation. */ private static HashMap> singleMismatchMethod = new HashMap>(); /** * HasMap tandemMismatchMethod : contains all the methods for tandem mismatches computation. */ private static HashMap> tandemMismatchMethod = new HashMap>(); /** * HasMap wobbleMethod : contains all the methods for GU base pair computation. */ private static HashMap> wobbleMethod = new HashMap>(); /** * HasMap internalLoopMethod : contains all the methods for internal loop computation. */ private static HashMap> internalLoopMethod = new HashMap>(); /** * HasMap singleBulgeLoopMethod : contains all the methods for single bulge loop computation. */ private static HashMap> singleBulgeLoopMethod = new HashMap>(); /** * HasMap longBulgeLoopMethod : contains all the methods for long bulge loop computation. */ private static HashMap> longBulgeLoopMethod = new HashMap>(); /** * HasMap singleDanglingEndMethod : contains all the methods for single dangling end computation. */ private static HashMap> singleDanglingEndMethod = new HashMap>(); /** * HasMap doubleDanglingEndMethod : contains all the methods for double dangling end computation. */ private static HashMap> doubleDanglingEndMethod = new HashMap>(); /** * HasMap longDanglingEndMethod : contains all the methods for long dangling end computation. */ private static HashMap> longDanglingEndMethod = new HashMap>(); /** * HasMap inosineMethod : contains all the methods for inosine computation. */ private static HashMap> inosineMethod = new HashMap>(); /** * HasMap CNGRepeatsMethod : contains all the methods for CNG repeats computation. */ private static HashMap> CNGRepeatsMethod = new HashMap>(); /** * HasMap azobenzeneMethod : contains all the methods for azobenzene computation. */ private static HashMap> azobenzeneMethod = new HashMap>(); /** * HasMap lockedAcidMethod : contains all the methods for locked nucleic acid computation. */ private static HashMap> lockedAcidMethod = new HashMap>(); /** * HasMap lockedAcidMethod : contains all the methods for tandem locked nucleic acid computation. */ private static HashMap> tandemLockedAcidMethod = new HashMap>(); /** * HasMap lockedAcidMethod : contains all the methods for single mismatches and locked nucleic acid computation. */ private static HashMap> lockedAcidSingleMismatchMethod = new HashMap>(); /** * HasMap hydroxyadenosineMethod : contains all the methods for hydroxyadenine computation. */ private static HashMap> hydroxyadenosineMethod = new HashMap>(); /** * HasMap PatternModel : contains all the methods for the different pattern computation. */ private static HashMap>> PatternModel = new HashMap>>(); /** * HasMap ionCorrection : contains all the methods for the ion correction. */ private static HashMap> ionCorrection = new HashMap>(); /** * HasMap DMSOCorrection : contains all the methods for the DMSO correction. */ private static HashMap> DMSOCorrection = new HashMap>(); /** * HasMap formamideCorrection : contains all the methods for the formamide correction. */ private static HashMap> formamideCorrection = new HashMap>(); /** * HasMap otherCorrection : contains all the methods for the temperature correction. */ private static HashMap>> otherCorrection = new HashMap>>(); // RegisterMethods constructor /** * creates a RegisterMethods object with the different initialised HasMaps. */ public RegisterMethods(){ initialiseApproximativeMethods(); initialiseMeltingComputationMethods(); initialiseCricksMethods(); initialiseNaEqMethods(); initialiseSingleMismatchMethods(); initialiseTandemMismatchMethods(); initialiseWobbleMismatchMethods(); initialiseInternalLoopMethods(); initialiseSingleBulgeLoopMethods(); initialiseLongBulgeLoopMethods(); initialiseSingleDanglingEndMethods(); initialiseDoubleDanglingEndMethods(); initialiseLongDanglingEndMethods(); initialiseCNGRepeatsMethods(); initialiseInosineMethods(); initialiseAzobenzeneMethods(); initialiseHydroxyadenosineMethods(); initialiseLockedAcidMethods(); initialiseTandemLockedAcidMethods(); initialiseLockedAcidSingleMismatchMethods(); initialisePatternModels(); initialiseIonCorrectionMethod(); initialiseDMSOCorrectionMethod(); initialiseFormamideCorrectionMethod(); initialiseOtherCorrectionMethod(); } // private methods /** * initialises the NaEqMethod of RegisterMethods. */ private void initialiseNaEqMethods(){ NaEqMethod.put("ahs01", Ahsen01_NaEquivalent.class); NaEqMethod.put("pey00", Peyret00_NaEquivalent.class); NaEqMethod.put("mit96", Mitsuhashi96NaEquivalent.class); } /** * initialises the meltingComputationMethods of RegisterMethods. */ private void initialiseMeltingComputationMethods(){ meltingComputationMethods.put("A", ApproximativeMode.class); meltingComputationMethods.put("NN", NearestNeighborMode.class); meltingComputationMethods.put("def", null); } /** * initialises the approximativeMethod of RegisterMethods. */ private void initialiseApproximativeMethods(){ approximativeMethod.put("ahs01", Ahsen01.class); approximativeMethod.put("che93", MarmurChester62_93.class); approximativeMethod.put("che93corr", MarmurChester62_93_corr.class); approximativeMethod.put("schdot", MarmurSchildkrautDoty.class); approximativeMethod.put("owe69", Owen69.class); approximativeMethod.put("san98", Santalucia98.class); approximativeMethod.put("wetdna91", WetmurDNA91.class); approximativeMethod.put("wetrna91", WetmurRNA91.class); approximativeMethod.put("wetdnarna91", WetmurDNARNA91.class); } /** * initialises the cricksMethod of RegisterMethods. */ private void initialiseCricksMethods(){ cricksMethod.put("all97", AllawiSantalucia97.class); cricksMethod.put("bre86", Breslauer86.class); cricksMethod.put("fre86", Freier86.class); cricksMethod.put("san04", Santalucia04.class); cricksMethod.put("san96", Santalucia96.class); cricksMethod.put("sug95", Sugimoto95.class); cricksMethod.put("sug96", Sugimoto96.class); cricksMethod.put("tan04", Tanaka04.class); cricksMethod.put("tur06", Turner06.class); cricksMethod.put("xia98", Xia98.class); } /** * initialises the singleMismatchMethod of RegisterMethods. */ private void initialiseSingleMismatchMethods(){ singleMismatchMethod.put("allsanpey", AllawiSantaluciaPeyret97_98_99mm.class); singleMismatchMethod.put("wat11", Watkins11mm.class); singleMismatchMethod.put("zno07", Znosko07mm.class); singleMismatchMethod.put("zno08", Znosko08mm.class); singleMismatchMethod.put("tur06", Turner06mm.class); } /** * initialises the tandemMismatchMethod of RegisterMethods. */ private void initialiseTandemMismatchMethods(){ tandemMismatchMethod.put("allsanpey", AllawiSantaluciaPeyret97_98_99tanmm.class); tandemMismatchMethod.put("tur06", Turner99_06tanmm.class); } /** * initialises the wobbleMethod of RegisterMethods. */ private void initialiseWobbleMismatchMethods(){ wobbleMethod.put("tur99", Turner99Wobble.class); wobbleMethod.put("ser12", Serra12Wobble.class); } /** * initialises the internalLoopMethod of RegisterMethods. */ private void initialiseInternalLoopMethods(){ internalLoopMethod.put("tur06", Turner06InternalLoop.class); internalLoopMethod.put("san04", Santalucia04InternalLoop.class); internalLoopMethod.put("zno07", Znosko071x2Loop.class); } /** * initialises the singleBulgeLoopMethod of RegisterMethods. */ private void initialiseSingleBulgeLoopMethods(){ singleBulgeLoopMethod.put("tur06", Turner99_06SingleBulgeLoop.class); singleBulgeLoopMethod.put("san04", Santalucia04SingleBulgeLoop.class); singleBulgeLoopMethod.put("ser07", Serra07SingleBulgeLoop.class); singleBulgeLoopMethod.put("tan04", Tanaka04SingleBulgeLoop.class); } /** * initialises the longBulgeLoopMethod of RegisterMethods. */ private void initialiseLongBulgeLoopMethods(){ longBulgeLoopMethod.put("tur06", Turner99_06LongBulgeLoop.class); longBulgeLoopMethod.put("san04", Santalucia04LongBulgeLoop.class); } /** * initialises the singleDanglingEndMethod of RegisterMethods. */ private void initialiseSingleDanglingEndMethods(){ singleDanglingEndMethod.put("bom00", Bommarito00SingleDanglingEnd.class); singleDanglingEndMethod.put("ser08", Serra06_08SingleDanglingEnd.class); singleDanglingEndMethod.put("sugdna02", Sugimoto02DNADanglingEnd.class); singleDanglingEndMethod.put("sugrna02", Sugimoto02RNADanglingEnd.class); } /** * initialises the doubleDanglingEndMethod of RegisterMethods. */ private void initialiseDoubleDanglingEndMethods(){ doubleDanglingEndMethod.put("ser05", Serra05DoubleDanglingEnd.class); doubleDanglingEndMethod.put("ser06", Serra06DoubleDanglingEnd.class); doubleDanglingEndMethod.put("sugdna02", Sugimoto02DNADanglingEnd.class); doubleDanglingEndMethod.put("sugrna02", Sugimoto02RNADanglingEnd.class); } /** * initialises the longDanglingEndMethod of RegisterMethods. */ private void initialiseLongDanglingEndMethods(){ longDanglingEndMethod.put("sugdna02", Sugimoto02DNADanglingEnd.class); longDanglingEndMethod.put("sugrna02", Sugimoto02RNADanglingEnd.class); } /** * initialises the CNGRepeatsMethod of RegisterMethods. */ private void initialiseCNGRepeatsMethods(){ CNGRepeatsMethod.put("bro05", Broda05CNGRepeats.class); } /** * initialises the inosineMethod of RegisterMethods. */ private void initialiseInosineMethods(){ inosineMethod.put("san05", Santalucia05Inosine.class); inosineMethod.put("zno07", Znosko07Inosine.class); } /** * initialises the azobenzeneMethod of RegisterMethods. */ private void initialiseAzobenzeneMethods(){ azobenzeneMethod.put("asa05", Asanuma05Azobenzene.class); } /** * initialises the lockedAcidMethod of RegisterMethods. */ private void initialiseLockedAcidMethods(){ lockedAcidMethod.put("mct04", McTigue04LockedAcid.class); lockedAcidMethod.put("owc11", Owczarzy11LockedAcid.class); } /** * initialises the tandemLockedAcidMethod of RegisterMethods. */ private void initialiseTandemLockedAcidMethods(){ tandemLockedAcidMethod.put("owc11", Owczarzy11TandemLockedAcid.class); } /** * initialises the lockedAcidSigleMismatchMethod of RegisterMethods. */ private void initialiseLockedAcidSingleMismatchMethods(){ lockedAcidSingleMismatchMethod.put("owc11", Owczarzy11SingleMismatchLockedAcid.class); } /** * initialises the hydroxyadenineMethod of RegisterMethods. */ private void initialiseHydroxyadenosineMethods(){ hydroxyadenosineMethod.put("sug01", Sugimoto01Hydroxyadenine.class); } /** * initialises the ionCorrectionMethod of RegisterMethods. */ private void initialiseIonCorrectionMethod(){ ionCorrection.put("ahs01", Ahsen01SodiumCorrection.class); ionCorrection.put("kam71", FrankKamenetskii71SodiumCorrection.class); ionCorrection.put("marschdot", MarmurSchildkrautDoty98_62SodiumCorrection.class); ionCorrection.put("owc1904", Owczarzy04SodiumCorrection19.class); ionCorrection.put("owc2004", Owczarzy04SodiumCorrection20.class); ionCorrection.put("owc2104", Owczarzy04SodiumCorrection21.class); ionCorrection.put("owc2204", Owczarzy04SodiumCorrection22.class); ionCorrection.put("san96", Santalucia96SodiumCorrection.class); ionCorrection.put("san04", Santalucia98_04SodiumCorrection.class); ionCorrection.put("schlif", SchildkrautLifson65SodiumCorrection.class); ionCorrection.put("tanna06", Tan06SodiumCorrection.class); ionCorrection.put("tanna07", Tan07SodiumCorrection.class); ionCorrection.put("wet91", Wetmur91SodiumCorrection.class); ionCorrection.put("owcmg08", Owczarzy08MagnesiumCorrection.class); ionCorrection.put("tanmg06", Tan06MagnesiumCorrection.class); ionCorrection.put("tanmg07", Tan07MagnesiumCorrection.class); ionCorrection.put("owcmix08", Owczarzy08MixedNaMgCorrection.class); ionCorrection.put("tanmix07", Tan07MixedNaMgCorrection.class); } /** * initialises the DMSOCorrectionMethod of RegisterMethods. */ private void initialiseDMSOCorrectionMethod(){ DMSOCorrection.put("ahs01", Ahsen01DMSOCorrection.class); DMSOCorrection.put("cul76", Cullen76DMSOCorrection.class); DMSOCorrection.put("esc80", Escara80DMSOCorrection.class); DMSOCorrection.put("mus81", Musielski81DMSOCorrection.class); } /** * initialises the formamideCorrectionMethod of RegisterMethods. */ private void initialiseFormamideCorrectionMethod(){ formamideCorrection.put("lincorr", FormamideLinearMethod.class); formamideCorrection.put("bla96", Blake96FormamideCorrection.class); } /** * initialises the otherCorrectionMethod of RegisterMethods. */ private void initialiseOtherCorrectionMethod(){ otherCorrection.put(OptionManagement.DMSOCorrection, DMSOCorrection); otherCorrection.put(OptionManagement.formamideCorrection, formamideCorrection); } /** * initialises the patternModels of RegisterMethods. */ private void initialisePatternModels(){ PatternModel.put(OptionManagement.azobenzeneMethod, azobenzeneMethod); PatternModel.put(OptionManagement.CNGMethod, CNGRepeatsMethod); PatternModel.put(OptionManagement.doubleDanglingEndMethod, doubleDanglingEndMethod); PatternModel.put(OptionManagement.hydroxyadenineMethod, hydroxyadenosineMethod); PatternModel.put(OptionManagement.inosineMethod, inosineMethod); PatternModel.put(OptionManagement.internalLoopMethod, internalLoopMethod); PatternModel.put(OptionManagement.lockedAcidMethod, lockedAcidMethod); PatternModel.put(OptionManagement.tandemLockedAcidMethod, tandemLockedAcidMethod); PatternModel.put(OptionManagement.lockedAcidSingleMismatchMethod, lockedAcidSingleMismatchMethod); PatternModel.put(OptionManagement.longBulgeLoopMethod, longBulgeLoopMethod); PatternModel.put(OptionManagement.longDanglingEndMethod, longDanglingEndMethod); PatternModel.put(OptionManagement.NNMethod, cricksMethod); PatternModel.put(OptionManagement.singleBulgeLoopMethod, singleBulgeLoopMethod); PatternModel.put(OptionManagement.singleDanglingEndMethod, singleDanglingEndMethod); PatternModel.put(OptionManagement.singleMismatchMethod, singleMismatchMethod); PatternModel.put(OptionManagement.tandemMismatchMethod, tandemMismatchMethod); PatternModel.put(OptionManagement.wobbleBaseMethod, wobbleMethod); } /** * This method is called to get the appropriate HashMap of RegisterMethods. It registers all * the possible method names for the model 'optionName'. * @param optionName : method or model name * @return the appropriate HashMap of the RegisterMethods object. It registers all * the possible method names for the model 'optionName'. * If the option name doesn't exist, a NoExistingMethodException is thrown. * Ex : "-nn" => it is a crick's pair model => return the cricksMethod HasMap of the RegisteredMethods object. */ private HashMap> getPartialCalculMethodHashMap(String optionName){ if (PatternModel.get(optionName) == null){ throw new NoExistingMethodException("\n No method is implemented for the option " + optionName + "."); } return PatternModel.get(optionName); } // public methods /** * This method is called to get the PatternComputationMethod which represents the method 'methodName' * entered with the option 'optionName'. * @param optionName : option name * @param methodName : method or model name * @return PatternComputationMethod object which represents the method 'methodName' * entered with the option 'optionName'. * If there is no PatternComputationMethod for the method 'methodName' entered with the option 'optionName', * a NoExistingMethodException is thrown. * If a InstantiationException or a IllegalAccessException is caught, a NoExistingMethodException is thrown. */ public PatternComputationMethod getPatternComputationMethod(String optionName, String methodName){ if (methodName != null){ PatternComputationMethod method; try { if (Helper.useOtherDataFile(methodName)){ methodName = Helper.extractsOptionMethodName(methodName); } if (getPartialCalculMethodHashMap(optionName).get(methodName) == null){ throw new NoExistingMethodException("\n We don't know the method " + methodName); } method = getPartialCalculMethodHashMap(optionName).get(methodName).newInstance(); return method; } catch (InstantiationException e) { throw new NoExistingMethodException("\n The calcul method is not implemented yet. Check the option " + optionName, e); } catch (IllegalAccessException e) { throw new NoExistingMethodException("\n The calcul method is not implemented yet. Check the option " + optionName, e); } } return null; } /** * This method is called to get the SodiumEquivalentMethod which represents the method or model * for the sodium equivalence in the HashMap 'optionSet'. * @param optionSet : contains the options (default options and options entered by the user) * @return SodiumEquivalentMethod object which represents the method or model * for the sodium equivalence in the HashMap 'optionSet'. * If there is no SodiumEquivalentMethod for the method 'methodName' entered with the option 'optionName', * a NoExistingMethodException is thrown. * If a InstantiationException or a IllegalAccessException is caught, a NoExistingMethodException is thrown. * If the method is not applicable with the options present in 'optionSet', a MethodNotApplicableException */ public SodiumEquivalentMethod getNaEqMethod (HashMap optionSet){ String methodName = optionSet.get(OptionManagement.NaEquivalentMethod); if (methodName == null){ throw new NoExistingMethodException("\n No method is implemented for the option " + OptionManagement.NaEquivalentMethod + "."); } SodiumEquivalentMethod method; try { if (NaEqMethod.get(methodName) == null){ throw new NoExistingMethodException("\n We don't know the method " + methodName); } method = NaEqMethod.get(methodName).newInstance(); if (method.isApplicable(optionSet)) { return method; } else { throw new MethodNotApplicableException("\n The sodium equivalent method (option " + OptionManagement.NaEquivalentMethod + ") is not applicable with this environment."); } } catch (InstantiationException e) { throw new NoExistingMethodException("\n The sodium equivalence method is not implemented yet. Check the option " + OptionManagement.NaEquivalentMethod, e); } catch (IllegalAccessException e) { throw new NoExistingMethodException("\n The sodium equivalence method is not implemented yet. Check the option " + OptionManagement.NaEquivalentMethod, e); } } /** * This method is called to get the CorrectionMethod which represents the method or model * used for the ion correction in the environment 'environment'. * If no ion correction method is specified by the user, the ion correction will be selected * depending on the algorithm from Owczarzy et al. (2008) * @param environment * @return CorrectionMethod object which represents the method or model * used for the ion correction in the environment 'environment'. * If there is no SodiumEquivalentMethod for the method 'methodName' entered with the option 'optionName', * a NoExistingMethodException is thrown. * If a InstantiationException or a IllegalAccessException is caught, a NoExistingMethodException is thrown. */ public CorrectionMethod getIonCorrectionMethod (Environment environment){ if (environment.getOptions().containsKey(OptionManagement.ionCorrection)){ String methodName = environment.getOptions().get(OptionManagement.ionCorrection); if (methodName == null){ throw new NoExistingMethodException("\n No method is implemented for the option " + OptionManagement.ionCorrection + "."); } CorrectionMethod method; try { if (ionCorrection.get(methodName) == null){ throw new NoExistingMethodException("\n We don't know the method " + methodName); } method = ionCorrection.get(methodName).newInstance(); if (method.isApplicable(environment)) { return method; } else { throw new MethodNotApplicableException("\n The ion correction method (option " + OptionManagement.ionCorrection + ") is not applicable with this environment."); } } catch (InstantiationException e) { throw new NoExistingMethodException("\n The ion correction method is not implemented yet. Check the option " + OptionManagement.ionCorrection, e); } catch (IllegalAccessException e) { throw new NoExistingMethodException("\n The ion correction method is not implemented yet. Check the option " + OptionManagement.ionCorrection, e); } } else{ // Algorithm from Owczarzy et al. 2008 double monovalent = environment.getNa() + environment.getK() + environment.getTris() / 2; // sodium corrections for DNA/RNA duplexes if (environment.getHybridization().equals("dnarna") || environment.getHybridization().equals("rnadna")){ return new Wetmur91SodiumCorrection(); } else if (environment.getHybridization().equals("dnadna") == false && environment.getHybridization().equals("rnarna") == false && environment.getHybridization().equals("mrnarna") == false && environment.getHybridization().equals("rnamrna") == false){ throw new NoExistingMethodException("\n There is no existing ion correction method (option " + OptionManagement.ionCorrection + ") for this type of hybridization."); } // Magnesium correction if (monovalent == 0){ if (environment.getHybridization().equals("dnadna")){ return new Owczarzy08MagnesiumCorrection(); } else if (environment.getHybridization().equals("rnarna") || environment.getHybridization().equals("mrnarna") || environment.getHybridization().equals("rnamrna")){ return new Tan07MagnesiumCorrection(); } } else { double Mg = environment.getMg() - environment.getDNTP(); double ratio = Math.sqrt(Mg) / monovalent; // Sodium correction if (ratio < 0.22){ environment.setMg(0.0); if (environment.getHybridization().equals("dnadna")){ return new Owczarzy04SodiumCorrection22(); } else if (environment.getHybridization().equals("rnarna") || environment.getHybridization().equals("mrnarna") || environment.getHybridization().equals("rnamrna")){ return new Tan07SodiumCorrection(); } } else{ // Mixed Na Mg correction if (ratio < 6.0){ if (environment.getHybridization().equals("dnadna")){ return new Owczarzy08MixedNaMgCorrection(); } else if (environment.getHybridization().equals("rnarna") || environment.getHybridization().equals("mrnarna") || environment.getHybridization().equals("rnamrna")){ return new Tan07MixedNaMgCorrection(); } } // Magnesium correction else { if (environment.getHybridization().equals("dnadna")){ return new Owczarzy08MagnesiumCorrection(); } else if (environment.getHybridization().equals("rnarna") || environment.getHybridization().equals("mrnarna") || environment.getHybridization().equals("rnamrna")){ return new Tan07MagnesiumCorrection(); } } } } return null; } } /** * This method is called to get the MeltingComputationMethod which represents the method or model * for the enthalpy, entropy and melting temperature computation in the HashMap 'optionSet'. * @param optionSet : contains the options (default options and options entered by the user) * @return MeltingComputationMethod object which represents the method or model * for the enthalpy, entropy and melting temperature computation in the HashMap 'optionSet'. * If there is no SodiumEquivalentMethod for the method 'methodName' entered with the option 'optionName', * a NoExistingMethodException is thrown. * If a InstantiationException or a IllegalAccessException is caught, a NoExistingMethodException is thrown. * If the method is not applicable with the options present in 'optionSet', a MethodNotApplicableException */ public MeltingComputationMethod getMeltingComputationMethod(HashMap optionSet){ String methodName = optionSet.get(OptionManagement.globalMethod); if (methodName == null){ throw new NoExistingMethodException("\n No method is implemented for the option " + OptionManagement.globalMethod + "."); } MeltingComputationMethod method = null; if (meltingComputationMethods.get(methodName) == null){ int thres = Integer.parseInt(optionSet.get(OptionManagement.threshold)); String seq = optionSet.get(OptionManagement.sequence); String seq2 = optionSet.get(OptionManagement.complementarySequence); int duplexLength = Math.min(seq.length(),seq2.length()); if (duplexLength > thres){ methodName = optionSet.get(OptionManagement.approximativeMode); try { if (approximativeMethod.get(methodName) == null){ throw new NoExistingMethodException("\n We don't know the method " + methodName); } method = approximativeMethod.get(methodName).newInstance(); method.setUpVariables(optionSet); } catch (InstantiationException e) { throw new NoExistingMethodException("\n The approximative method is not implemented yet. Check the option " + OptionManagement.approximativeMode, e); } catch (IllegalAccessException e) { throw new NoExistingMethodException("\n The approximative method is not implemented yet. Check the option " + OptionManagement.approximativeMode, e); } } else { method = new NearestNeighborMode(); method.setUpVariables(optionSet); } } else if (methodName.equals("A")){ methodName = optionSet.get(OptionManagement.approximativeMode); try { if (approximativeMethod.get(methodName) == null){ throw new NoExistingMethodException("\n We don't know the method " + methodName); } method = approximativeMethod.get(methodName).newInstance(); method.setUpVariables(optionSet); } catch (InstantiationException e) { throw new NoExistingMethodException("\n The approximative method is not implemented yet. Check the option " + OptionManagement.approximativeMode, e); } catch (IllegalAccessException e) { throw new NoExistingMethodException("\n The approximative method is not implemented yet. Check the option " + OptionManagement.approximativeMode, e); } } else { method = new NearestNeighborMode(); method.setUpVariables(optionSet); } if (method.isApplicable() && method != null) { return method; } else { throw new MethodNotApplicableException("\n The melting temperature calcul method (option " + OptionManagement.globalMethod + ") is not applicable with this environment."); } } /** * This method is called to get the CorrectionMethod which represents the method 'methodName' * entered with the option 'optionName'. * @param optionName : option name * @param methodName : method or model name * @return CorrectionMethod object which represents the method 'methodName' * entered with the option 'optionName'. * If there is no PatternComputationMethod for the method 'methodName' entered with the option 'optionName', * a NoExistingMethodException is thrown. * If a InstantiationException or a IllegalAccessException is caught, a NoExistingMethodException is thrown. */ public CorrectionMethod getCorrectionMethod (String optionName, String methodName){ if (methodName == null){ throw new NoExistingMethodException("\n No method is implemented for the option " + OptionManagement.DMSOCorrection + "or" + OptionManagement.formamideCorrection + "."); } CorrectionMethod method; try { if (otherCorrection.get(optionName).get(methodName) == null){ throw new NoExistingMethodException("\n We don't know the method " + methodName); } method = otherCorrection.get(optionName).get(methodName).newInstance(); return method; } catch (InstantiationException e) { throw new NoExistingMethodException("\n The ion correction method is not implemented yet. Check the option " + OptionManagement.ionCorrection, e); } catch (IllegalAccessException e) { throw new NoExistingMethodException("\n The ion correction method is not implemented yet. Check the option " + OptionManagement.ionCorrection, e); } } /** * corrects the melting temperature if other agents are present in the solution (formamide, DMSO, ...) * @param environment * @return ThermoResult which contains the corrected melting temperature. */ public ThermoResult computeOtherMeltingCorrections(Environment environment){ if (environment.getDMSO() > 0){ CorrectionMethod DMSOCorrection = getCorrectionMethod(OptionManagement.DMSOCorrection, environment.getOptions().get(OptionManagement.DMSOCorrection)); if (DMSOCorrection == null){ throw new NoExistingMethodException("\n There is no implemented DMSO correction."); } else if (DMSOCorrection.isApplicable(environment)){ environment.setResult(DMSOCorrection.correctMeltingResults(environment)); } else { throw new MethodNotApplicableException("\n The DMSO correction is not applicable with this environment (option " + OptionManagement.DMSOCorrection + ")."); } } if (environment.getFormamide() > 0){ CorrectionMethod formamideCorrection = getCorrectionMethod(OptionManagement.formamideCorrection, environment.getOptions().get(OptionManagement.formamideCorrection)); if (formamideCorrection == null){ throw new NoExistingMethodException("\n There is no implemented formamide correction."); } else if (formamideCorrection.isApplicable(environment)){ environment.setResult(formamideCorrection.correctMeltingResults(environment)); } else { throw new MethodNotApplicableException("\n The formamide correction is not applicable with this environment (option " + OptionManagement.formamideCorrection + ")."); } } return environment.getResult(); } /** * Represents a particular type of method (e.g., approximative method, * double dangling end method, Mg/Na mix correction method). This enum * provides a (Java) method to get a list of all the (thermodynamic) methods * of that type. */ public enum MethodType { NA_EQUATION(NaEqMethod), APPROXIMATIVE(approximativeMethod), CRICKS(cricksMethod), SINGLE_MISMATCH(singleMismatchMethod), TANDEM_MISMATCH(tandemMismatchMethod), WOBBLE(wobbleMethod), INTERNAL_LOOP(internalLoopMethod), SINGLE_BULGE_LOOP(singleBulgeLoopMethod), LONG_BULGE_LOOP(longBulgeLoopMethod), SINGLE_DANGLING_END(singleDanglingEndMethod), DOUBLE_DANGLING_END(doubleDanglingEndMethod), LONG_DANGLING_END(longDanglingEndMethod), INOSINE(inosineMethod), CNG_REPEATS(CNGRepeatsMethod), AZOBENZENE(azobenzeneMethod), LOCKED_ACID(lockedAcidMethod), TANDEM_LOCKED_ACID(tandemLockedAcidMethod), LOCKED_ACID_SINGLE_MISMATCH(lockedAcidSingleMismatchMethod), HYDROXYADENOSINE(hydroxyadenosineMethod), ION_CORRECTION(ionCorrection), DMSO_CORRECTION(DMSOCorrection), FORMAMIDE_CORRECTION(formamideCorrection), OTHER_CORRECTION(otherCorrection); /** * Hashmap registering all the methods of that type. */ private HashMap> namedMethodsMap; /** * Fills in the named methods map with values from one of the hash maps in * the RegisterMethods class. * @param methodsMap The hash map containing the different methods. */ @SuppressWarnings({"unchecked", "rawtypes"}) MethodType(HashMap methodsMap) { namedMethodsMap = new HashMap>(); namedMethodsMap.putAll(methodsMap); } /** * Gets a list of the text representations of methods of this type. * @return A list of the full names and argument codes for all the methods * of this type. */ public ArrayList getMethodTextList() { ArrayList methodTextList = new ArrayList(); for (Map.Entry> methodEntry : namedMethodsMap.entrySet()) { String methodCommandLineFlag = methodEntry.getKey(); String methodName; if (NamedMethod.class.isAssignableFrom(methodEntry.getValue())) { Class methodClass = methodEntry.getValue(); methodName = getName(methodClass); if (methodName != null) { methodTextList.add(new MethodText(methodName, methodCommandLineFlag)); } else { OptionManagement.logWarning("We were unable to access the class."); } } else { OptionManagement.logWarning("A method is not named and has been" + " left out."); } } return methodTextList; } /** * Gets the full name of a method implementing the * {@link ../methodInterfaces/namedInterface NamedInterface} * interface. * @param methodClass The Java class for that method. * @return The full name of the method. */ private String getName(Class methodClass) { String methodName; // Instantiate the class, and then call its getName method. try { methodName = methodClass.newInstance().getName(); } catch (InstantiationException exception) { methodName = null; } catch (IllegalAccessException exception) { methodName = null; } return methodName; } } /** * Instance of the new enum, for access to non-final hashmaps. */ private MethodType methodType; /** * Gets an instance of the MethodType enum from the current * instance of RegisterMethods. * @return An instance of the MethodType enum, with non-final * values filled in. */ public MethodType getMethodType() { return methodType; } /** * Creates an instance of the MethodType enum, initialized with * all the (non-final) methods from the RegisterMethods class. * @return An instance of the MethodType enum, with non-final * values filled in. */ public static MethodType makeMethodList() { RegisterMethods registerMethods = new RegisterMethods(); return registerMethods.getMethodType(); } } MELTING5.2.0/src/melting/FileReader.java0000644000175000017500000000633612371207646017163 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting; import java.io.File; import java.io.IOException; import java.util.HashMap; import javax.xml.parsers.ParserConfigurationException; import javax.xml.parsers.SAXParser; import javax.xml.parsers.SAXParserFactory; import melting.exceptions.FileException; import melting.handlers.DataHandler; import org.xml.sax.SAXException; /** * This class is useful to parse the xml files containing the thermodynamic parameters and load the data (stock them in a map). */ public class FileReader { // Instance variables /** * HashMap> loadedData : contains the parsed parameter file names. * Each parsed file name is associate with a map containing the different parameters collected from the file. */ private static HashMap> loadedData = new HashMap>(); // public static methods /** * This method is called to get the loadedData of FileReader. * @return the loadedData of FileReader. */ public static HashMap> getLoadedData() { return loadedData; } /** * stocks the thermodynamic parameters from the file in a HashMap. * @param File file : file containing the thermodynamic parameters to load. * @return HashMap map containing the file parameters. * @throws ParserConfigurationException * @throws SAXException * If an IOException is catch, a FileException is thrown. */ public static HashMap readFile(File file) throws ParserConfigurationException, SAXException { if (loadedData.containsKey(file.getName())){ return loadedData.get(file.getName()); } else { SAXParser saxParser = SAXParserFactory.newInstance().newSAXParser(); try { DataHandler dataHandler = new DataHandler(); saxParser.parse(file, dataHandler); loadedData.put(file.getName(), dataHandler.getMap()); return dataHandler.getMap(); } catch (IOException e) { throw new FileException("The file " + file.getName() + " can't be found.", e); } catch (SAXException e) { throw new FileException("The file " + file.getName() + " can't be parsed.", e); } } } } MELTING5.2.0/src/melting/ionCorrection/0000755000175000017500000000000012371207646017123 5ustar marinemarineMELTING5.2.0/src/melting/ionCorrection/magnesiumCorrections/0000755000175000017500000000000012371207646023323 5ustar marinemarineMELTING5.2.0/src/melting/ionCorrection/magnesiumCorrections/Owczarzy08MagnesiumCorrection.java0000644000175000017500000001144112371207646032065 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.magnesiumCorrections; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the magnesium correction model owc08. It implements the CorrectionMethod interface * * Richard Owczarzy, Bernardo G Moreira, Yong You, Mark A Behlke, Joseph A walder, "Predicting stability of DNA duplexes in solutions * containing magnesium and monovalent cations", 2008, Biochemistry, 47, 5336-5353. */ public class Owczarzy08MagnesiumCorrection implements CorrectionMethod, NamedMethod { // Instance variables protected double a = 3.92 / 100000; protected double b = -9.11 / 1000000; protected double c = 6.26 / 100000; protected double d = 1.42 / 100000; protected double e = -4.82 / 10000; protected double f = 5.25 / 10000; protected double g = 8.31 / 100000; /** * temperature formula */ protected static String temperatureCorrection = "1 / Tm(Mg) = 1 / Tm(Na = 1M) + a +b x ln(Mg) + Fgc x (c + d x ln(Mg)) + 1 / (2 x (duplexLength - 1)) x (e + f x ln(Mg) + g x (ln(mg)))^2"; /** * Full name of the method. */ private static String methodName = "Owczarzy et al. (2008)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { boolean isApplicable = true; if (environment.getMg() == 0){ OptionManagement.logWarning("\n The magnesium concentration must be a positive numeric value."); isApplicable = false; } else if (environment.getMg() < 0.0005 || environment.getMg() > 0.6){ OptionManagement.logWarning("\n The magnesium correction of Owczarzy et al. " + "(2008) is accurate in the magnesium concentration range of 0.5mM to 600mM."); } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The magnesium correction of Owczarzy et al. " + "(2008) is originally established for DNA duplexes."); } return isApplicable; } public ThermoResult correctMeltingResults(Environment environment) { double Tm = correctTemperature(environment); environment.setResult(Tm); return environment.getResult(); } // protected methods /** * corrects the computed melting temperature depending on the environment. * @param environment * @return double corrected melting temperature */ protected double correctTemperature(Environment environment) { OptionManagement.logMessage("\n The magnesium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); OptionManagement.logMessage("where : "); OptionManagement.logMessage("b = " + this.b); OptionManagement.logMessage("c = " + this.c); OptionManagement.logMessage("e = " + this.e); OptionManagement.logMessage("f = " + this.f); displayVariable(); double Mg = environment.getMg() - environment.getDNTP(); double square = Math.log(Mg) * Math.log(Mg); double Fgc = environment.getSequences().computesPercentGC() / 100.0; double TmInverse = 1.0 / (environment.getResult().getTm() + 273.15) + this.a +this.b * Math.log(Mg) + Fgc * (this.c + this.d * Math.log(Mg)) + 1.0 / (2.0 * ((double)environment.getSequences().getDuplexLength() - 1.0)) * (this.e + this.f * Math.log(Mg) + this.g * square); return (1.0 / TmInverse) - 273.15; } /** * logs the a, d and g variables. */ protected void displayVariable(){ OptionManagement.logMessage("a = " + this.a); OptionManagement.logMessage("d = " + this.d); OptionManagement.logMessage("g = " + this.g); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/magnesiumCorrections/Tan07MagnesiumCorrection.java0000644000175000017500000001101312371207646030751 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.magnesiumCorrections; import melting.Environment; import melting.configuration.OptionManagement; import melting.correctionMethods.EntropyCorrection; import melting.methodInterfaces.NamedMethod; /** * This class represents the magnesium correction model tanmg07. It extends EntropyCorrection. * * Zhi-Jie Tan and Shi-Jie Chen," RNA helix stability in Mixed Na+/Mg2+ solutions", 2007, * Biophysical Journal, 92, 3615-3632. */ public class Tan07MagnesiumCorrection extends EntropyCorrection implements NamedMethod { // Instance variables /** * String entropyCorrection : formula for the entropy correction */ protected static String entropyCorrection = "delta S(Mg) = delta S(Na = 1M) - 3.22 x (duplexLength - 1) x g"; protected static String aFormula = "a2 = -0.6 / duplexLength + 0.025 x ln(Mg) + 0.0068 x ln(Mg)^2"; protected static String bFormula = "b2 = ln(Mg) + 0.38 x ln(Mg)^2"; /** * String gFormula : function associated with the electrostatic folding free energy per base stack. */ protected static String gFormula = "g2 = a2 + b2 / (duplexLength^2)"; /** * Full name of the method. */ private static String methodName = "Zhi-Jie Tan and Shi-Jie Chen (2007)"; // CorrectionMethod interface implementation @Override public boolean isApplicable(Environment environment) { boolean isApplicable = super.isApplicable(environment); if (environment.getMg() == 0){ OptionManagement.logWarning("\n The magnesium concentration must be a positive numeric value."); isApplicable = false; } else if (environment.getMg() < 0.1 && environment.getMg() > 0.3){ OptionManagement.logWarning("\n The magnesium correction of Zhi-Jie Tan et al. (2007)" + "is reliable for magnseium concentrations between 0.1M and 0.3M."); } if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The magnesium correction of Zhi-Jie Tan et al. (2007) is originally established for " + "RNA duplexes."); } return isApplicable; } // Inherited method @Override protected double correctEntropy(Environment environment){ OptionManagement.logMessage("\n The magnesium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(entropyCorrection); double entropy = -3.22 * ((double)environment.getSequences().getDuplexLength() - 1) * computeFreeEnergyPerBaseStack(environment); return entropy; } // public static method /** * represents the function associated with the electrostatic folding free energy per base stack. * @param environment * @return double g2 which represents the result of the function associated with the electrostatic folding free energy per base stack. */ public static double computeFreeEnergyPerBaseStack(Environment environment){ OptionManagement.logMessage("where : "); OptionManagement.logMessage(gFormula); OptionManagement.logMessage(aFormula); OptionManagement.logMessage(bFormula); double Mg = environment.getMg() - environment.getDNTP(); double duplexLength = (double)environment.getSequences().getDuplexLength(); double square = Math.log(Mg) * Math.log(Mg); double a = -0.6 / duplexLength + 0.025 * Math.log(Mg) + 0.0068 * square; double b = Math.log(Mg) + 0.38 * square; double g = a + b / (duplexLength * duplexLength); return g; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/magnesiumCorrections/Tan06MagnesiumCorrection.java0000644000175000017500000001144112371207646030755 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.magnesiumCorrections; import melting.Environment; import melting.configuration.OptionManagement; import melting.correctionMethods.EntropyCorrection; import melting.methodInterfaces.NamedMethod; /** * This class represents the magnesium correction model tanmg06. It extends EntropyCorrection. * * Zhi-Jie Tan and Shi-Jie Chen, "Nucleic acid helix stability: effects of Salt concentration, * cation valence and size, and chain length", 2006, Biophysical Journal, 90, 1175-1190. */ public class Tan06MagnesiumCorrection extends EntropyCorrection implements NamedMethod { // Instance variables /** * String entropyCorrection : formula for the entropy correction */ protected static String entropyCorrection = "delta S(Mg) = delta S(Na = 1M) - 3.22 x (duplexLength - 1) x g"; protected static String aFormula = "a2 = 0.02 x ln(Mg) + 0.0068 x ln(Mg)^2"; protected static String bFormula = "b2 = 1.18 x ln(Mg) + 0.344 * ln(Mg)^2"; /** * String gFormula : function associated with the electrostatic folding free energy per base stack. */ protected static String gFormula = "g2 = a2 + b2 / (duplexLength^2)"; /** * Full name of the method. */ private static String methodName = "Zhi-Jie Tan and Shi-Jie Chen (2006)"; // CorrectionMethod interface implementation @Override public boolean isApplicable(Environment environment) { boolean isApplicable = super.isApplicable(environment); if (environment.getMg() == 0){ OptionManagement.logWarning("\n The magnesium concentration must be a positive numeric value."); isApplicable = false; } else if (environment.getMg() < 0.0001 && environment.getMg() > 1){ OptionManagement.logWarning("\n The magnesium correction of Zhi-Jie Tan et al. (2006)" + "is reliable for magnesium concentrations between 0.001M and 1M."); } if (environment.getSequences().getDuplexLength() < 6){ OptionManagement.logWarning("\n The magnesium correction of Zhi-Jie Tan et al. (2006)" + "is valid for oligonucleotides with a number of base pairs superior or equal to 6."); } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The magnesium correction of Zhi-Jie Tan et al. (2006) is originally established for " + "DNA duplexes."); } return isApplicable; } // Inherited method @Override protected double correctEntropy(Environment environment){ OptionManagement.logMessage("\n The magnesium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(entropyCorrection); double entropy = -3.22 * ((double)environment.getSequences().getDuplexLength() - 1) * computeFreeEnergyPerBaseStack(environment); return entropy; } // public static method /** * represents the function associated with the electrostatic folding free energy per base stack. * @param environment * @return double g2 which represents the result of the function associated with the electrostatic folding free energy per base stack. */ public static double computeFreeEnergyPerBaseStack(Environment environment){ OptionManagement.logMessage("where : "); OptionManagement.logMessage(gFormula); OptionManagement.logMessage(aFormula); OptionManagement.logMessage(bFormula); double Mg = environment.getMg() - environment.getDNTP(); double duplexLength = (double)environment.getSequences().getDuplexLength(); double square = Math.log(Mg) * Math.log(Mg); double a = 0.02 * Math.log(Mg) + 0.0068 * square; double b = 1.18 * Math.log(Mg) + 0.344 * square; double g = a + b / (duplexLength * duplexLength); return g; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumEquivalence/0000755000175000017500000000000012371207646022605 5ustar marinemarineMELTING5.2.0/src/melting/ionCorrection/sodiumEquivalence/SodiumEquivalent.java0000644000175000017500000000550112371207646026747 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumEquivalence; import java.text.NumberFormat; import java.util.HashMap; import melting.configuration.OptionManagement; import melting.methodInterfaces.SodiumEquivalentMethod; /** * This class represents the methods to compute a sodium equivalence. It implements the SodiumEquivalentMethod interface. */ public abstract class SodiumEquivalent implements SodiumEquivalentMethod{ // SodiumEquivalentMethod interface implementation public boolean isApplicable(HashMap options) { String hybridization = options.get(OptionManagement.hybridization); if (hybridization.equals("dnadna") == false){ OptionManagement.logWarning("\n The current equations to have the sodium equivalent" + "concentration are established for DNA duplexes."); } return true; } // public method /** * This method is called to get a sodium equivalent concentration when other cations are present. * @param Na : sodium concentration * @param Mg : magnesium concentration * @param K : potassium concentration * @param Tris : Tris buffer concentration * @param dNTP : dNTP concentration * @param b : a formula parameter depending on the model. * @return double NaEq : the sodium equivalent concentration which takes in account the other cation concentrations. */ public double getSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP, double b) { OptionManagement.logMessage("\n Other cations than Na+ are present in the solution, we can use a sodium equivalence : "); double NaEq = Na + K + Tris / 2 + b * Math.sqrt(Mg - dNTP); NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); OptionManagement.logMessage("\n NaEq = " + format.format(NaEq) + " M."); return NaEq; } } MELTING5.2.0/src/melting/ionCorrection/sodiumEquivalence/Peyret00_NaEquivalent.java0000644000175000017500000000456212371207646027543 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumEquivalence; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the model for a sodium equivalence pey00. It extends SodiumEquivalent. * * Peyret N., 2000, "Prediction of nucleic acid hybridization : parameters and algorithms." * Ph.D Thesis, Section .5.4.2, 128, Wayne State University, Detroit, MI. */ public class Peyret00_NaEquivalent extends SodiumEquivalent implements NamedMethod { // Instance variables private static double parameter = 3.3; /** * String NaCorrection : formula to compute a sodium equivalence. */ private static String NaCorrection = "NaEquivalent = Na + K + Tris / 2 + 3.3 x sqrt(Mg - dNTP)"; /** * Full name of the method. */ private static String methodName = "Peyret (2000)"; // SodiumEquivalentMethod interface implementation public double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP) { double NaEq = super.getSodiumEquivalent(Na, Mg, K, Tris, dNTP, parameter); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(NaCorrection); return NaEq; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumEquivalence/Ahsen01_NaEquivalent.java0000644000175000017500000000500112371207646027317 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumEquivalence; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the model for a sodium equivalence ahs01. It extends SodiumEquivalent. * * Nicolas Von Ahsen, Carl T Wittwer and Ekkehard Schutz, "Oligonucleotide * melting temperatures under PCR conditions : deoxynucleotide Triphosphate * and Dimethyl sulfoxide concentrations with comparison to alternative empirical * formulas", 2001, Clinical Chemistry, 47, 1956-1961. */ public class Ahsen01_NaEquivalent extends SodiumEquivalent implements NamedMethod { // Instance variables private static double parameter = 3.79; /** * String NaCorrection : formula to compute a sodium equivalence. */ private static String NaCorrection = "NaEquivalent = Na + K + Tris / 2 + 3.79 x sqrt(Mg - dNTP)"; /** * Full name of the method. */ private static String methodName = "Ahsen, Wittzer and Schutz (2001)"; // SodiumEquivalentMethod interface implementation public double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP) { double NaEq = super.getSodiumEquivalent(Na, Mg, K, Tris, dNTP, parameter); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(NaCorrection); return NaEq; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumEquivalence/Mitsuhashi96NaEquivalent.java0000644000175000017500000000456512371207646030274 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumEquivalence; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the model for a sodium equivalence mit96. It extends SodiumEquivalent. * * Mitsuhashi M., 1996, "Technical report: Part 1. Basic requirements for designing optimal * oligonucleotide probe sequences.", J. Clin. Lab. Anal, 10, 277-284. */ public class Mitsuhashi96NaEquivalent extends SodiumEquivalent implements NamedMethod { // Instance variables private static double parameter = 4; /** * String NaCorrection : formula to compute a sodium equivalence. */ private static String NaCorrection = "NaEquivalent = Na + K + Tris / 2 + 4 x sqrt(Mg - dNTP)"; /** * Full name of the method. */ private static String methodName = "Mitsuhashi (1996)"; // SodiumEquivalentMethod interface implementation public double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP) { double NaEq = super.getSodiumEquivalent(Na, Mg, K, Tris, dNTP, parameter); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(NaCorrection); return NaEq; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/mixedNaMgCorrections/0000755000175000017500000000000012371207646023207 5ustar marinemarineMELTING5.2.0/src/melting/ionCorrection/mixedNaMgCorrections/Owczarzy08MixedNaMgCorrection.java0000644000175000017500000000633712371207646031645 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.mixedNaMgCorrections; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.ionCorrection.magnesiumCorrections.Owczarzy08MagnesiumCorrection; import melting.methodInterfaces.NamedMethod; /** * This class represents the mixed (Na,Mg) correction model owcmix08. It extends Owczarzy08MagnesiumCorrection. * * Richard Owczarzy, Bernardo G Moreira, Yong You, Mark A * Behlke, Joseph A walder, "Predicting stability of DNA duplexes in solutions * containing magnesium and monovalent cations", 2008, Biochemistry, 47, 5336-5353. */ public class Owczarzy08MixedNaMgCorrection extends Owczarzy08MagnesiumCorrection implements NamedMethod { // Instance variables private static String aFormula = "a = -0.6 / duplexLength + 0.025 x ln(Mg) + 0.0068 x ln(Mg)^2"; private static String dFormula = "d = ln(Mg) + 0.38 x ln(Mg)^2"; private static String gFormula = "g = a + b / (duplexLength^2)"; /** * Full name of the method. */ private static String methodName = "Owczarzy et al. (2008)"; // CorrectionMethod interface implementation @Override public ThermoResult correctMeltingResults(Environment environment) { double monovalent = environment.getNa() + environment.getK() + environment.getTris() / 2; double square = Math.log(monovalent) * Math.log(monovalent); double cube = Math.log(monovalent) * Math.log(monovalent) * Math.log(monovalent); this.a = 3.92 / 100000 * (0.843 - 0.352 * Math.sqrt(monovalent) * Math.log(monovalent)); this.d = 1.42 / 100000 * (1.279 - 4.03 / 1000 * Math.log(monovalent) - 8.03 / 1000 * square); this.g = 8.31 / 100000 * (0.486 - 0.258 * Math.log(monovalent) + 5.25 / 1000 * cube); double Tm = super.correctTemperature(environment); environment.setResult(Tm); return environment.getResult(); } // Inherited method @Override protected void displayVariable(){ OptionManagement.logMessage(aFormula); OptionManagement.logMessage(dFormula); OptionManagement.logMessage(gFormula); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/mixedNaMgCorrections/Tan07MixedNaMgCorrection.java0000644000175000017500000001257512371207646030537 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.mixedNaMgCorrections; import melting.Environment; import melting.configuration.OptionManagement; import melting.correctionMethods.EntropyCorrection; import melting.ionCorrection.magnesiumCorrections.Tan06MagnesiumCorrection; import melting.ionCorrection.magnesiumCorrections.Tan07MagnesiumCorrection; import melting.ionCorrection.sodiumCorrections.Tan06SodiumCorrection; import melting.ionCorrection.sodiumCorrections.Tan07SodiumCorrection; import melting.methodInterfaces.NamedMethod; /** * This class represents the mixed (Na,Mg) correction model tanmix07. It extends EntropyCorrection. * * Zhi-Jie Tan and Shi-Jie Chen, "RNA helix stability in Mixed Na+/Mg2+ * solutions", 2007, Biophysical Journal, 92, 3615-3632. */ public class Tan07MixedNaMgCorrection extends EntropyCorrection implements NamedMethod { // Instance variables /** * String entropyCorrection : formula for the entropy correction */ protected static String entropyCorrection = "delta S(Na, Mg) = delta S(Na = 1M) - 3.22 x ((duplexLength - 1) x (x1 x g1 + x2 x g2) + g12)"; /** * String x1Formula : formula representing the fractional contribution of Na+ ions */ protected static String x1Formula = "x1 = Na / (Na + (8.1 - 32.4 / duplexLength) x (5.2 - ln(Na)) x Mg)"; /** * String x2Formula : formula representing the fractional contribution of Mg2+ ions */ protected static String x2Formula = "x2 = 1 - x1"; /** * String gFormula : function associated with the electrostatic folding free energy per base stack. */ protected static String gFormula = "g12 = -0.6 x x1 x x2 x ln(Na) x ln((1 / x1 - 1) x Na) / duplexLength"; /** * Full name of the method. */ private static String methodName = "Zhi-Jie Tan and Shi-Jie Chen (2007)"; // CorrectionMethod interface implementation @Override public boolean isApplicable(Environment environment) { boolean isApplicable = super.isApplicable(environment); if (environment.getMg() == 0){ OptionManagement.logWarning(" \n The magnesium concentration must be a positive numeric value."); isApplicable = false; } else if (environment.getMg() < 0.1 && environment.getMg() > 0.3){ OptionManagement.logWarning("\n The mixed Na/Mg correction of Zhi-Jie Tan et al. (2007)" + "is reliable for magnesium concentrations between 0.1M and 0.3M."); } if (environment.getNa() < 0 && environment.getNa() > 1){ OptionManagement.logWarning("\n The mixed Na/Mg correction of Zhi-Jie Tan et al. (2007)" + "is reliable for sodium concentrations between 0M and 1M."); } if (environment.getHybridization().equals("rnarna") == false || environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The magnesium correction of Zhi-Jie Tan et al. (2007)is originally established for " + "RNA or DNA duplexes."); } return isApplicable; } // Inherited method @Override protected double correctEntropy(Environment environment){ OptionManagement.logMessage("\n The magnesium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(entropyCorrection); double Na = environment.getNa(); double Mg = environment.getMg() - environment.getDNTP(); double duplexLength = (double)environment.getSequences().getDuplexLength(); double x1 = Na / (Na + (8.1 - 32.4 / duplexLength) * (5.2 - Math.log(Na)) * Mg); double x2 = 1 - x1; double g12 = -0.6 * x1 * x2 * Math.log(Na) * Math.log((1 / x1 - 1) * Na) / duplexLength; double g1 = 0; double g2 = 0; if (environment.getHybridization().equals("rnarna")){ g1 = Tan07SodiumCorrection.calculateFreeEnergyPerBaseStack(environment); g2 = Tan07MagnesiumCorrection.computeFreeEnergyPerBaseStack(environment); } else if (environment.getHybridization().equals("dnadna")){ g1 = Tan06SodiumCorrection.calculateFreeEnergyPerBaseStack(environment); g2 = Tan06MagnesiumCorrection.computeFreeEnergyPerBaseStack(environment); } double entropy = -3.22 * ((duplexLength - 1) * (x1 * g1 + x2 * g2) + g12); OptionManagement.logMessage("and where : "); OptionManagement.logMessage(gFormula); OptionManagement.logMessage(x1Formula); OptionManagement.logMessage(x2Formula); return entropy; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/0000755000175000017500000000000012371207646022636 5ustar marinemarineMELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/Tan06SodiumCorrection.java0000644000175000017500000001126012371207646027602 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.correctionMethods.EntropyCorrection; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model tanna06. It extends EntropyCorrection. * * Zhi-Jie Tan and Shi-Jie Chen, "Nucleic acid helix stability: effects of Salt concentration, * cation valence and size, and chain length", 2006, Biophysical Journal, 90, 1175-1190. */ public class Tan06SodiumCorrection extends EntropyCorrection implements NamedMethod { // Instance variables /** * String entropyCorrection : formula for the entropy correction. */ private static String entropyCorrection = "delta S(Na) = delta S(Na = 1M) - 3.22 x (duplexLength - 1) x g"; private static String aFormula = "a1 = -0.07 x ln(Na) + 0.012 x ln(Mg)^2"; private static String bFormula = "b1 = 0.013 x ln(Mg)^2"; /** * String gFormula : function associated with the electrostatic folding free energy per base stack. */ private static String gFormula = "g1 = a1 + b1 / duplexLength"; /** * Full name of the method. */ private static String methodName = "Zhi-Jie Tan et al. (2006)"; // CorrectionMethod interface implementation @Override public boolean isApplicable(Environment environment) { boolean isApplicable = super.isApplicable(environment); double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be a positive numeric value."); isApplicable = false; } else if (NaEq < 0.001 && NaEq > 1){ OptionManagement.logWarning("\n The sodium correction of Zhi-Jie Tan et al. (2006)" + "is reliable for sodium concentrations between 0.001M and 1M."); } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Zhi-Jie Tan et al. (2006) is originally established for " + "DNA duplexes."); } return isApplicable; } @Override public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(entropyCorrection); double NaEq = Helper.computesNaEquivalent(environment); environment.setNa(NaEq); return super.correctMeltingResults(environment); } // Inherited method @Override protected double correctEntropy(Environment environment){ double entropy = -3.22 * ((double)environment.getSequences().getDuplexLength() - 1.0) * calculateFreeEnergyPerBaseStack(environment); return entropy; } // public static method /** * represents the function associated with the electrostatic folding free energy per base stack. * @param environment * @return double g2 which represents the result of the function associated with the electrostatic folding free energy per base stack. */ public static double calculateFreeEnergyPerBaseStack(Environment environment){ OptionManagement.logMessage("where : "); OptionManagement.logMessage(gFormula); OptionManagement.logMessage(aFormula); OptionManagement.logMessage(bFormula); double Na = environment.getNa(); double square = Math.log(Na) * Math.log(Na); double a = -0.07 * Math.log(Na) + 0.012 * square; double b = 0.013 * square; double g = a + b / (double)environment.getSequences().getDuplexLength(); return g; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/Owczarzy04SodiumCorrection22.java0000644000175000017500000000700412371207646031053 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model owc2204. It implements the CorrectionMethod interface. * * Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph * A.Walder, "Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures", * Biochemistry, 2004, 43, 3537-3554. */ public class Owczarzy04SodiumCorrection22 implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction. */ private static String temperatureCorrection = "1 / Tm(Na) = 1 / Tm(Na = 1M) + (4.29 * Fgc - 3.95) x 1 / 100000 x ln(Na) + 9.40 x 1 / 1000000 x ln(Na)^2"; /** * Full name of the method. */ private static String methodName = "Owczarzy et al. (2004) (22)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { boolean isApplicable = true; double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be strictly positive."); isApplicable = false; } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Owczarzy et al. (2004) 22 is originally established for " + "DNA duplexes."); } return isApplicable; } public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); double NaEq = Helper.computesNaEquivalent(environment); double Fgc = environment.getSequences().computesPercentGC() / 100.0; double square = Math.log(NaEq) * Math.log(NaEq); double TmInverse = 1.0 / (environment.getResult().getTm() + 273.15) + (4.29 * Fgc - 3.95) * 1.0 / 100000.0 * Math.log(NaEq) + 9.40 * 1.0 / 1000000.0 * square; environment.setResult((1.0 / TmInverse) - 273.15); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } ././@LongLink0000000000000000000000000000015100000000000011562 Lustar rootrootMELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/MarmurSchildkrautDoty98_62SodiumCorrection.javaMELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/MarmurSchildkrautDoty98_62SodiumCorrection.0000644000175000017500000000726112371207646033047 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model marschdot. It implements the CorrectionMethod interface. * * Blake, R. D., and Delcourt, S. G. (1998) Thermal stability of DNA, * Nucleic Acids Res. 26, 3323-3332 and corrigendum. * * Marmur, J., and Doty, P. (1962) Determination of the base * composition of deoxyribonucleic acid from its thermal denaturation * temperature, J. Mol. Biol. 5, 109-118. */ public class MarmurSchildkrautDoty98_62SodiumCorrection implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction. */ private static String temperatureCorrection = "Tm(Na) = Tm(Na = 1M) + (8.75 - 2.83 x Fgc) x ln(Na)"; /** * Full name of the method. */ private static String methodName = "Marmur, Schildkraut and Doty" + "(1962, 1988)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { boolean isApplicable = true; double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be a positive numeric value."); isApplicable = false; } else if (NaEq < 0.069 || NaEq > 1.02){ OptionManagement.logWarning("\n The sodium correction of Marmur Schildkraut and Doty (1962, 1998)" + " is originally established for sodium concentrations between 0.069 and 1.02M."); } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Marmur Schildkraut and Doty (1962, 1998) is originally established for " + "DNA duplexes."); } return isApplicable; } public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); double NaEq = Helper.computesNaEquivalent(environment); double Fgc = environment.getSequences().computesPercentGC() / 100.0; double Tm = environment.getResult().getTm() + (8.75 - 2.83 * Fgc) * Math.log(NaEq); environment.setResult(Tm); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/Owczarzy04SodiumCorrection20.java0000644000175000017500000000662612371207646031062 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model owc2004. It implements the CorrectionMethod interface. * * Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph * A.Walder, "Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures", * Biochemistry, 2004, 43, 3537-3554. */ public class Owczarzy04SodiumCorrection20 implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction. */ private static String temperatureCorrection = "1 / Tm(Na) = 1 / Tm(Na = 1M) + (3.85 x Fgc - 6.18) x 1 / 100000 x ln(Na)"; /** * Full name of the method. */ private static String methodName = "Owczarzy et al. (2004) (20)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { boolean isApplicable = true; double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be strictly positive."); isApplicable = false; } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Owczarzy et al. (2004) 20 is originally established for " + "DNA duplexes."); } return isApplicable; } public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); double NaEq = Helper.computesNaEquivalent(environment); double Fgc = environment.getSequences().computesPercentGC() / 100.0; double TmInverse = 1.0 / (environment.getResult().getTm() + 273.15) + (3.85 * Fgc - 6.18) * 1 / 100000 * Math.log(NaEq); environment.setResult((1.0 / TmInverse) - 273.15); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/Santalucia96SodiumCorrection.java0000644000175000017500000000631512371207646031162 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model san96. It implements the CorrectionMethod interface. * * SantaLucia et al.(1996). Biochemistry 35 : 3555-3562 */ public class Santalucia96SodiumCorrection implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction. */ private static String temperatureCorrection = "Tm(Na) = Tm(Na = 1M) + 12.5 x log10(Na)"; /** * Full name of the method. */ private static String methodName = "Santalucia et al. (1996)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { boolean isApplicable = true; double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be a positive numeric value."); isApplicable = false; } else if (NaEq < 0.1){ OptionManagement.logWarning("\n The sodium correction of Santalucia et al. (1996) is not reliable for " + "sodium concentrations inferior to 0.1M."); } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Santalucia et al. (1996) is originally established for " + "DNA duplexes."); } return isApplicable; } public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); double NaEq = Helper.computesNaEquivalent(environment); double Tm = environment.getResult().getTm() + 12.5 * Math.log10(NaEq); environment.setResult(Tm); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/FrankKamenetskii71SodiumCorrection.java0000644000175000017500000000675712371207646032327 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model kam71. It implements the CorrectionMethod interface. * * Frank-Kamenetskii, M. D. (1971) Simplification of the empirical * relationship between melting temperature of DNA, its GC content * and concentration of sodium ions in solution, Biopolymers 10, * 2623-2624. */ public class FrankKamenetskii71SodiumCorrection implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction. */ private static String temperatureCorrection = "Tm(Na) = Tm(Na = 1M) + (7.95 - 3.06 x Fgc) x ln(Na)"; /** * Full name of the method. */ private static String methodName = "Frank-Kamenetskii (1971)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { boolean isApplicable = true; double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be a positive numeric value."); isApplicable = false; } else if (NaEq < 0.069 || NaEq > 1.02){ OptionManagement.logWarning("\n The sodium correction of Frank Kamenetskii (1971)" + " is originally established for sodium concentrations between 0.069 and 1.02M."); } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Frank Kamenetskii (1971) is originally established for " + "DNA duplexes."); } return isApplicable; } public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); double NaEq = Helper.computesNaEquivalent(environment); double Fgc = environment.getSequences().computesPercentGC() / 100.0; double Tm = environment.getResult().getTm() + (7.95 - 3.06 * Fgc) * Math.log(NaEq); environment.setResult(Tm); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/Ahsen01SodiumCorrection.java0000644000175000017500000000632512371207646030117 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.configuration.OptionManagement; import melting.correctionMethods.EntropyCorrection; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model ahs01. It extends EntropyCorrection. * * Nicolas Von Ahsen, Carl T Wittwer and Ekkehard Schutz, "Oligonucleotide * melting temperatures under PCR conditions : deoxynucleotide Triphosphate * and Dimethyl sulfoxide concentrations with comparison to alternative empirical * formulas", 2001, Clinical Chemistry, 47, 1956-1961. */ public class Ahsen01SodiumCorrection extends EntropyCorrection implements NamedMethod { // Instance variables /** * String entropyCorrection : formula for the entropy correction. */ private static String entropyCorrection = "delat S(Na) = delta S(Na = 1M) + 0.847 x (duplexLength - 1) x log10(Na)"; /** * Full name of the method. */ private static String methodName = "Ahsen et al. (2001)"; // CorrectionMethod interface implementation @Override public boolean isApplicable(Environment environment) { boolean isApplicable = super.isApplicable(environment); double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be strictly positive."); isApplicable = false; } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Ahsen et al. (2001) is originally established for " + "DNA duplexes."); } return isApplicable; } // Inherited method @Override protected double correctEntropy(Environment environment){ OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(entropyCorrection); double entropy = 0.847 * ((double)environment.getSequences().getDuplexLength() - 1.0) * Math.log10(environment.getNa()); return entropy; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/SchildkrautLifson65SodiumCorrection.java0000644000175000017500000000652112371207646032521 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model schlif. It implements the CorrectionMethod interface. * * Schildkraut, C., and Lifson, S. (1965) Dependence of the melting temperature of DNA on salt concentration, Biopolymers 3, 195-208. */ public class SchildkrautLifson65SodiumCorrection implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction. */ private static String temperatureCorrection = " Tm(Na) = Tm(Na = 1M) + 16.6 x log10(Na)"; /** * Full name of the method. */ private static String methodName = "Schildkraut and Lifson (1965)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { boolean isApplicable = true; double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be a positive numeric value."); isApplicable = false; } else if (NaEq < 0.07 || NaEq > 0.12){ OptionManagement.logWarning("\n The sodium correction of Schildkraut Lifson (1965) is applicable for " + "sodium concentrations between 0.01 and 0.2 M."); } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Schildkraut Lifson (1965) is originally established for " + "DNA duplexes in Escherichia Coli."); } return isApplicable; } public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); double NaEq = Helper.computesNaEquivalent(environment); double Tm = environment.getResult().getTm() + 16.6 * Math.log10(NaEq); environment.setResult(Tm); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/Tan07SodiumCorrection.java0000644000175000017500000001117712371207646027612 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.correctionMethods.EntropyCorrection; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model tanna07. It extends EntropyCorrection.. * * Zhi-Jie Tan and Shi-Jie Chen," RNA helix stability in Mixed Na+/Mg2+ solutions", 2007, * Biophysical Journal, 92, 3615-3632. */ public class Tan07SodiumCorrection extends EntropyCorrection implements NamedMethod { // Instance variables /** * String entropyCorrection : formula for the entropy correction. */ private static String entropyCorrection = "delta S(Na) = delta S(Na = 1M) - 3.22 x (duplexLength - 1) x g"; private static String aFormula = "a1 = -0.075 x ln(Na) + 0.012 x ln(Mg)^2"; private static String bFormula = "b1 = 0.018 x ln(Mg)^2"; /** * String gFormula : function associated with the electrostatic folding free energy per base stack. */ private static String gFormula = "g1 = a1 + b1 / duplexLength"; /** * Full name of the method. */ private static String methodName = "Zhi-Jie Tan et al. (2007)"; // CorrectionMethod interface implementation @Override public boolean isApplicable(Environment environment) { boolean isApplicable = super.isApplicable(environment); double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be a positive numeric value."); isApplicable = false; } else if (NaEq < 0.003 && NaEq > 1){ OptionManagement.logWarning("\n The sodium correction of Zhi-Jie Tan et al. (2007)" + "is reliable for sodium concentrations between 0.003M and 1M."); } if (environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The sodium correction of Zhi-Jie Tan et al. (2007) is originally established for " + "RNA duplexes."); } return isApplicable; } @Override public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(entropyCorrection); double NaEq = Helper.computesNaEquivalent(environment); environment.setNa(NaEq); return super.correctMeltingResults(environment); } // Inherited method @Override protected double correctEntropy(Environment environment){ double entropy = -3.22 * ((double)environment.getSequences().getDuplexLength() - 1.0) * calculateFreeEnergyPerBaseStack(environment); return entropy; } // public static method /** * represents the function associated with the electrostatic folding free energy per base stack. * @param environment * @return double g2 which represents the result of the function associated with the electrostatic folding free energy per base stack. */ public static double calculateFreeEnergyPerBaseStack(Environment environment){ OptionManagement.logMessage("where : "); OptionManagement.logMessage(gFormula); OptionManagement.logMessage(aFormula); OptionManagement.logMessage(bFormula); double Na = environment.getNa(); double square = Math.log(Na) * Math.log(Na); double a = -0.075 * Math.log(Na) + 0.012 * square; double b = 0.018 * square; double g = a + b / (double)environment.getSequences().getDuplexLength(); return g; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/Owczarzy04SodiumCorrection19.java0000644000175000017500000000650212371207646031063 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model owc1904. It implements the CorrectionMethod interface. * * Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph * A.Walder, "Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures", * Biochemistry, 2004, 43, 3537-3554. */ public class Owczarzy04SodiumCorrection19 implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction. */ private static String temperatureCorrection = "Tm(Na) = Tm(Na = 1M) + (-3.22 x Fgc - 6.39) x ln(Na)"; /** * Full name of the method. */ private static String methodName = "Owczarzy et al. (2004) (19)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { boolean isApplicable = true; double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be strictly positive."); isApplicable = false; } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Owczarzy et al. (2004) 19 is originally established for " + "DNA duplexes."); } return isApplicable; } public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); double NaEq = Helper.computesNaEquivalent(environment); double Fgc = environment.getSequences().computesPercentGC() / 100.0; double Tm = environment.getResult().getTm() + (-3.22 * Fgc + 6.39) * Math.log(NaEq); environment.setResult(Tm); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/Santalucia98_04SodiumCorrection.java0000644000175000017500000000763112371207646031471 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.correctionMethods.EntropyCorrection; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model san04. It extends EntropyCorrection. * * John Santalucia, Jr., "A unified view of polymer, dumbbell, and oligonucleotide DNA nearest-neighbor * thermodynamics.", 1998, Proc. Natl. Acad. Sci. USA, 95, 1460-1465 * * Santalucia et al (2004). Annu. Rev. Biophys. Biomol. Struct 33 : 415-440 */ public class Santalucia98_04SodiumCorrection extends EntropyCorrection implements NamedMethod { // Instance variables /** * String entropyCorrection : formula for the entropy correction. */ private static String entropyCorrection = "delta S(Na) = delta S(Na = 1M) + 0.368 * (duplexLength - 1) x ln(Na)"; /** * Full name of the method. */ private static String methodName = "SantaLucia et al. (1998, 2004)"; // CorrectionMethod interface implementation @Override public boolean isApplicable(Environment environment) { boolean isApplicable = super.isApplicable(environment); double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be a positive numeric value."); isApplicable = false; } else if (NaEq < 0.05 || NaEq > 1.1){ OptionManagement.logWarning("\n The sodium correction of Santalucia et al. (1998 - 2004) is only reliable for " + "sodium concentrations between 0.015M and 1.1M."); } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Santalucia et al. (1998 - 2004) is originally established for " + "DNA duplexes."); } if (environment.getSequences().getDuplexLength() > 16){ OptionManagement.logWarning("\n The sodium correction of Santalucia et al. (1998 - 2004) begins to break down for " + "DNA duplexes longer than 16 bp."); } return isApplicable; } @Override public ThermoResult correctMeltingResults(Environment environment) { double NaEq = Helper.computesNaEquivalent(environment); environment.setNa(NaEq); return super.correctMeltingResults(environment); } // Inherited method @Override protected double correctEntropy(Environment environment){ OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(entropyCorrection); double Na = environment.getNa(); double entropy = 0.368 * ((double)environment.getSequences().getDuplexLength() - 1.0) * Math.log(Na); return entropy; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/Owczarzy04SodiumCorrection21.java0000644000175000017500000000664212371207646031061 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model owc2104. It implements the CorrectionMethod interface. * * Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph * A.Walder, "Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures", * Biochemistry, 2004, 43, 3537-3554. */ public class Owczarzy04SodiumCorrection21 implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction. */ private static String temperatureCorrection = "Tm(Na) = Tm(Na = 1M) + (-4.62 x Fgc + 4.52) x ln(NaEquivalent) - 0.985 x ln(Na)^2"; /** * Full name of the method. */ private static String methodName = "Owczarzy et al. (2004) (21)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { boolean isApplicable = true; double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium concentration must be strictly positive."); isApplicable = false; } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The sodium correction of Owczarzy et al. (2004) 21 is originally established for " + "DNA duplexes."); } return isApplicable; } public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); double NaEq = Helper.computesNaEquivalent(environment); double Fgc = environment.getSequences().computesPercentGC() / 100.0; double square = Math.log(NaEq) * Math.log(NaEq); double Tm = environment.getResult().getTm() + (-4.62 * Fgc + 4.52) * Math.log(NaEq) - 0.985 * square; environment.setResult(Tm); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ionCorrection/sodiumCorrections/Wetmur91SodiumCorrection.java0000644000175000017500000000601512371207646030351 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.ionCorrection.sodiumCorrections; import melting.Environment; import melting.Helper; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the sodium correction model wet91. It implements the CorrectionMethod interface. * * James G. Wetmur, "DNA Probes : applications of the principles of nucleic acid hybridization", * 1991, Critical reviews in biochemistry and molecular biology, 26, 227-259 */ public class Wetmur91SodiumCorrection implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction. */ private static String temperatureCorrection = "Tm(Na) = Tm(Na = 1M) + 16.6 x log10(Na / (1.0 + 0.7 * Na)) + 3.83"; /** * Full name of the method. */ private static String methodName = "Wetmur (1991)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { boolean isApplicable = true; double NaEq = Helper.computesNaEquivalent(environment); if (NaEq == 0){ OptionManagement.logWarning("\n The sodium correction of Wetmur (1991) is applicable for " + "strictky positive sodium concentrations."); isApplicable = false; } return isApplicable; } public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The sodium correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); double NaEq = Helper.computesNaEquivalent(environment); double Tm = environment.getResult().getTm() + 16.6 * Math.log10(NaEq / (1.0 + 0.7 * NaEq)) + 3.83; environment.setResult(Tm); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/Main.java0000644000175000017500000001340212371207646016035 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting; import java.text.NumberFormat; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.MeltingComputationMethod; import melting.nearestNeighborModel.NearestNeighborMode; /** * The Melting main class which contains the public static void main(String[] args) method. */ public class Main { // private static methods /** * Compute the entropy, enthalpy and the melting temperature and display the results. * @param args : contains the options entered by the user. * @param OptionManagement optionManager : the OptionManegement which allows to manage * the different options entered by the user. */ private static ThermoResult runMelting(String [] args, OptionManagement optionManager){ try { ThermoResult results = getMeltingResults(args, optionManager); displaysMeltingResults(results); return results; } catch (Exception e) { OptionManagement.logError(e.getMessage()); return null; } } /** * Compute the entropy, enthalpy and melting temperature, and return * these results. * @param args options (entered by the user) that determine the * sequence, hybridization type and other features of the * environment. * @param optionManager the {@link * melting.configuration.OptionManagement * OptionManagement} which * allows the program to manage the different * options entered by the user. * @return The results of the Melting computation. */ public static ThermoResult getMeltingResults(String[] args, OptionManagement optionManager) { NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); // Set up the environment from the supplied arguments and get the // results. Environment environment = optionManager.createEnvironment(args); RegisterMethods register = new RegisterMethods(); MeltingComputationMethod calculMethod = register.getMeltingComputationMethod(environment.getOptions()); ThermoResult results = calculMethod.computesThermodynamics(); results.setCalculMethod(calculMethod); environment.setResult(results); // Apply corrections to the results. results = calculMethod.getRegister(). computeOtherMeltingCorrections(environment); environment.setResult(results); return environment.getResult(); } /** * displays the results of Melting : the computed enthalpy and entropy (in cal/mol and J/mol), and the computed * melting temperature (in degrees). * @param results : the ThermoResult containing the computed enthalpy, entropy and * melting temperature * @param MeltingComputationMethod calculMethod : the melting computation method (Approximative or nearest neighbor computation) */ private static void displaysMeltingResults(ThermoResult results) { NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); MeltingComputationMethod calculMethod = results.getCalculMethod(); double enthalpy = results.getEnthalpy(); double entropy = results.getEntropy(); OptionManagement.logInfo("\n The MELTING results are : "); if (calculMethod instanceof NearestNeighborMode){ OptionManagement.logInfo("Enthalpy : " + format.format(enthalpy) + " cal/mol ( " + format.format(results.getEnergyValueInJ(enthalpy)) + " J /mol)"); OptionManagement.logInfo("Entropy : " + format.format(entropy) + " cal/mol-K ( " + format.format(results.getEnergyValueInJ(entropy)) + " J /mol-K)"); } OptionManagement.logInfo("Melting temperature : " + format.format(results.getTm()) + " degrees C.\n"); } // public static main method /** * @param args : contains the options entered by the user. */ public static void main(String[] args) { OptionManagement optionManager = new OptionManagement(); if (args.length == 0){ optionManager.initialiseLogger(); optionManager.readMeltingHelp(); } else if (optionManager.isMeltingInformationOption(args)){ try { optionManager.readOptions(args); } catch (Exception e) { OptionManagement.logError(e.getMessage()); } } else { runMelting(args, optionManager); } } } MELTING5.2.0/src/melting/otherCorrections/0000755000175000017500000000000012371207646017642 5ustar marinemarineMELTING5.2.0/src/melting/otherCorrections/formamideCorrections/0000755000175000017500000000000012371207646024020 5ustar marinemarineMELTING5.2.0/src/melting/otherCorrections/formamideCorrections/FormamideLinearMethod.java0000644000175000017500000000604612371207646031070 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.otherCorrections.formamideCorrections; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the linear formamide correction model lincorr. It implements the CorrectionMethod interface. * * McConaughy, B.L., Laird, C.D. and McCarthy, B.I., 1969, Biochemistry * 8, 3289-3295. * * Record, M.T., Jr, 1967, Biopolymers, 5, 975-992. * * Casey J., and Davidson N., 1977, Nucleic acids research, 4, 1539-1532. * * Hutton Jr, 1977, Nucleic acids research, 4, 3537-3555. */ public class FormamideLinearMethod implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction */ private static String temperatureCorrection = "Tm (x % formamide) = Tm(0 % formamide) - 0.65 * x % formamide"; /** * Full name of the method. */ private static String methodName = "linear formadide correction"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The implemented formamide correction method is established for DNA duplexes."); return false; } return true; } public ThermoResult correctMeltingResults(Environment environment) { double Tm = environment.getResult().getTm() - 0.65 * environment.getFormamide(); environment.setResult(Tm); OptionManagement.logMessage("\n The linear formamide correction : "); OptionManagement.logMessage(temperatureCorrection); OptionManagement.logWarning("\n The current formamide correction has not been tested with experimental values."); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/otherCorrections/formamideCorrections/Blake96FormamideCorrection.java0000644000175000017500000000604012371207646031734 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.otherCorrections.formamideCorrections; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.CorrectionMethod; import melting.methodInterfaces.NamedMethod; /** * This class represents the formamide correction model bla96. It implements the CorrectionMethod interface. * * R. D. Blake* and Scott G. Delcourt, "Thermodynamic effects of formamide on DNA stability", Nucleic Acids Research, 1996, Vol. 24, No. 11 2095–2103 */ public class Blake96FormamideCorrection implements CorrectionMethod, NamedMethod { // Instance variables /** * String temperatureCorrection : formula for the temperature correction */ private static String temperatureCorrection = "Tm (x mol formamide) = Tm(0 mole formamide) + (0.453 * Fgc - 2.88) * x mole formamide"; /** * Full name of the method. */ private static String methodName = "Blake and Delcourt (1996)"; // CorrectionMethod interface implementation public boolean isApplicable(Environment environment) { if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The formamide correction from Blake et al.(1996) is established for DNA duplexes."); } return true; } public ThermoResult correctMeltingResults(Environment environment) { double Fgc = environment.getSequences().computesPercentGC() / 100.0; double Tm = environment.getResult().getTm() + (0.453 * Fgc - 2.88) * environment.getFormamide(); OptionManagement.logMessage("\n The formamide correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); OptionManagement.logWarning("\n The current formamide correction has not been tested with experimental values."); environment.setResult(Tm); return environment.getResult(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/otherCorrections/dmsoCorrections/0000755000175000017500000000000012371207646023017 5ustar marinemarineMELTING5.2.0/src/melting/otherCorrections/dmsoCorrections/Ahsen01DMSOCorrection.java0000644000175000017500000000514212371207646027576 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.otherCorrections.dmsoCorrections; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.correctionMethods.DNADMSOCorrections; import melting.methodInterfaces.NamedMethod; /** * This class represents the DMSO correction model ahs01. It extends DNADMSOCorrections. * * Nicolas Von Ahsen, Carl T Wittwer and Ekkehard Schutz, "Oligonucleotide * melting temperatures under PCR conditions : deoxynucleotide Triphosphate * and Dimethyl sulfoxide concentrations with comparison to alternative empirical * formulas", 2001, Clinical Chemistry, 47, 1956-1961. */ public class Ahsen01DMSOCorrection extends DNADMSOCorrections implements NamedMethod { // Instance variables private static double parameter = 0.75; /** * String temperatureCorrection : formula for the temperature correction */ private static String temperatureCorrection = "Tm (x % DMSO) = Tm(0 % DMSO) - 0.75 * x % DMSO"; /** * Full name of the method. */ private static String methodName = "Ahsen et al. (2001)"; // CorrectionMethod interface implementation public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The DMSO correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); return super.correctMeltingResult(environment, parameter); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/otherCorrections/dmsoCorrections/Cullen76DMSOCorrection.java0000644000175000017500000000471112371207646027777 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.otherCorrections.dmsoCorrections; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.correctionMethods.DNADMSOCorrections; import melting.methodInterfaces.NamedMethod; /** * This class represents the DMSO correction model cul76. It extends DNADMSOCorrections. * * Cullen Br, Bick Md, "Thermal denaturation of DNA from bromodeoxyuridine substitued cells." * Nucleic acids research, 1976, 3, 49-62. */ public class Cullen76DMSOCorrection extends DNADMSOCorrections implements NamedMethod { // Instance variables private static double parameter = 0.5; /** * String temperatureCorrection : formula for the temperature correction */ private static String temperatureCorrection = "Tm (x % DMSO) = Tm(0 % DMSO) - 0.5 * x % DMSO"; /** * Full name of the method. */ private static String methodName = "Cullen and Bick (1976)"; // CorrectionMethod interface implementation public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The DMSO correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); return super.correctMeltingResult(environment, parameter); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/otherCorrections/dmsoCorrections/Escara80DMSOCorrection.java0000644000175000017500000000477212371207646027755 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.otherCorrections.dmsoCorrections; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.correctionMethods.DNADMSOCorrections; import melting.methodInterfaces.NamedMethod; /** * This class represents the DMSO correction model esc80. It extends DNADMSOCorrections. * * Escara JF, Hutton Jr, "Thermal stability and renaturation of DNA * in dimethyl sulfoxide solutions: acceleration of the renaturation rate" * Biopolymers, 1980, 19, 1315-1327. */ public class Escara80DMSOCorrection extends DNADMSOCorrections implements NamedMethod { // Instance variables private static double parameter = 0.675; /** * String temperatureCorrection : formula for the temperature correction */ private static String temperatureCorrection = "Tm (x % DMSO) = Tm(0 % DMSO) - 0.675 * x % DMSO"; /** * Full name of the method. */ private static String methodName = "Escara and Hutton (1980)"; // CorrectionMethod interface implementation public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The DMSO correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); return super.correctMeltingResult(environment, parameter); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/otherCorrections/dmsoCorrections/Musielski81DMSOCorrection.java0000644000175000017500000000476512371207646030527 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.otherCorrections.dmsoCorrections; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.correctionMethods.DNADMSOCorrections; import melting.methodInterfaces.NamedMethod; /** * This class represents the DMSO correction model mus81. It extends DNADMSOCorrections. * * Musielski H., Mann W, Laue R, Michel S, "Influence of dimethylsulfoxide * on transcription by bacteriophage T3-induced RNA polymerase.", Z allg Microbiol 1981; 21, 447-456. */ public class Musielski81DMSOCorrection extends DNADMSOCorrections implements NamedMethod { // Instance variables private static double parameter = 0.6; /** * String temperatureCorrection : formula for the temperature correction */ private static String temperatureCorrection = "Tm (x % DMSO) = Tm(0 % DMSO) - 0.6 * x % DMSO"; /** * Full name of the method. */ private static String methodName = "Musielski et al. (1981)"; // CorrectionMethod interface implementation public ThermoResult correctMeltingResults(Environment environment) { OptionManagement.logMessage("\n The DMSO correction is"); OptionManagement.logMethodName(methodName); OptionManagement.logMessage(temperatureCorrection); return super.correctMeltingResult(environment, parameter); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/help.txt0000644000175000017500000003501212371207646016000 0ustar marinemarine MELTING 5 help More information is available in the user-guide. Type `man melting' to access it or consult one of the melting.xxx files, where xxx states for ps (postscript), pdf or html. Information about MELTING 5 : -h Displays this help and quit. -L Displays legal information and quit. -V Print the version number. -p Return path where to find the calorimetric tables. Mandatory options : -S [sequence] Nucleic acid sequence, mandatory. The sens of this sequence must be 5'-3'. -C [complementary sequence] Nucleic acid complementary sequence, mandatory only if there is inosine bases or azobenznes in the sequence entered with the opton -S. The sens of this sequence must be 3'-5''. -E [agent1=concentration1:agent2=concentration2] Different agent concentrations in the solution. The agents can be cations (Na, K, Tris, Mg for Na+, K+, Tris+ and Mg2+), dNTP or other agents (DMSO, formamide). The concentrations must be in Mol/L but there are some exceptions : DMSO is a percentage, formamide is a percentage if the method lincorr is chosen and in Mol/L if the method bla96 is chosen. At least one cation concentration is mandatory, the other agents are optional. See the documentation for the concentration limits. It depends on the used correction. -P [nucleotide concentration] Concentration in mol/L of the nucleic acid strand in excess, mandatory. -H [hybridization] Type of hybridization, mandatory. Four types of hybridization are allowed : dnadna (DNA duplex), rnarna (RNA duplex), dnarna or rnadna (hybrid DNA/RNA) and mrnarna or rnamrna (2-o-methyl RNA/ RNA). The type of hybridization defines the kind of the sequence and its complementary. Ex : dnarna = the sequence (entered with the option -S) is a DNA sequence and its complementary (entered with the option -C) is a RNA sequence. Ex : rnadna = the sequence (entered with the option -S) is a RNA sequence and its complementary (entered with the option -C) is a DNA sequence General options : -v Switch ON the verbose mode, issuing lot more info. Default is OFF. -T [threshold value] Threshold for approximative computation. Default is 60. -nnpath [folder pathway] Change the default pathway (Data) where to find the default calorimetric tables (thermodynamic parameters). -O [filename] To write the results in an output file. filename is the name or the pathway of the file. -self To precise that the sequence entered with the option -S is self complementary. No complementary sequence is mandatory. The program automatically can detect a self complementary sequence for perfect matching sequences or sequences with dangling ends. In these cases, the option -self is not necessary, otherwise we need to precise that the sequences are self complementary. -F [factor value] Correction for the concentration of nucleic acid. F is automatically 1 if the sequences are self complementary. Otherwise F is 4 if the both strands are present in equivalent amount and 1 if one strand is in excess. The default factor value is 4. Set of thermodynamic parameters and methods : By default, the approximative mode is used for oligonucleotides longer than 60 bases (the default threshold value), otherwise the nearest neighbor model is used. -am [optional name] Forces to use a specific approximative formula. You can use one of the following : (DNA) ahs01 (from von Ahsen et al. 2001) che93 (from Marmur 1962, Chester et al. 1993) che93corr (from von Ahsen et al. 2001, Marmur 1962, Chester et al. 1993) schdot (Marmur-Schildkraut-Doty formula) owe69 (from Owen et al. 1969) san98 (from Santalucia et al. 1998) wetdna91 (from Wetmur 1991) (by default) (RNA) wetrna91 (from Wetmur 1991) (by default) (DNA/RNA) wetdnarna91 (from Wetmur 1991) (by default) If there is no formula name after the option -am, we will compute the melting temperature with the default approximative formula. -nn [optional name] Forces to use a specific nearest neighbor model. You can use one of the following : (DNA) all97 (from Allawi and Santalucia 1997) (by default) bre86 (from Breslauer et al. 1986) san04 (from Hicks and Santalucia 2004) san96 (from Santalucia et al. 1996) sug96 (from Sugimoto et al 1996) tan04 (from Tanaka et al. 2004) (RNA) fre86 (from Freier al. 1986) xia98 (from Xia et al. 1998) (by default) (DNA/RNA) sug95 (from Sugimoto et al. 1995) (by default) (mRNA/RNA) tur06 (from Kierzek et al. 2006) (by default) If there is no formula name after the option -nn, we will compute the melting temperature with the default nearest neighbor model. Each nearest neighbor model uses a specific xml file containing the thermodynamic values. If you want to use another file, write the file name or the file pathway preceded by ':' (-nn [optionalname:optionalfile]). Ex : -nn tan04:fileName if you want to use the nearest neighbor model from Tanaka et al. 2004 with the thermodynamic parameters in the file fileName. Ex : -nn :fileName if you want to use the default nearest neighbor model with the thermodynamic parameters in the file fileName. -sinMM [name] Forces to use a specific nearest neighbor model for single mismatch(es) in the sequences. You can use one of the following : (DNA) allsanpey (from Allawi, Santalucia and Peyret 1997, 1998 and 1999) (by default) (DNA/RNA) wat10 (from Watkins et al. 2011) (by default) (RNA) tur06 (from Lu et al. 2006) zno07 (from Davis et al. 2007) (by default) zno08 (from Davis et al. 2008) To change the file containing the thermodynamic parameters for single mismatch computation, the same syntax as the one for the -nn option is used. -GU [name] Forces to use a specific nearest neighbor model for GU base pairs in RNA sequences. You can use one of the following : tur99 (from Turner et al. 1999). ser12 (from Serra et al. 2012) (by default) To change the file containing the thermodynamic parameters for GU base pairs computation, the same syntax as the one for the -nn option is used. -tanMM [name] Forces to use a specific nearest neighbor model for tandem mismatches in the sequences. You can use one of the following : (DNA) allsanpey (from Allawi, Santalucia and Peyret 1997, 1998 and 1999) (by default) (RNA) tur99 (from Mathews et al. 1999) (by default) To change the file containing the thermodynamic parameters for tandem mismatches computation, the same syntax as the one for the -nn option is used. -intLP [name] Forces to use a specific nearest neighbor model for internal loop in the sequences. You can use one of the following : (DNA) san04 (from Hicks and Santalucia 2004) (by default) (RNA) tur06 (from Lu et al. 2006) (by default) zno07 (from Badhwarr et al. 2007, only for 1x2 loop) To change the file containing the thermodynamic parameters for internal loop computation, the same syntax as the one for the -nn option is used. -sinDE [name] Forces to use a specific nearest neighbor model for single dangling end(s) in the sequences. You can use one of the following : (DNA) bom00 (from Bommarito et al. 2000) (by default) sugdna02 (from Ohmichi et al. 2002, only for polyA dangling ends) (RNA) sugrna02 (from Ohmichi et al. 2002, only for polyA dangling ends) ser08 (from Miller et al. 2008) (by default) To change the file containing the thermodynamic parameters for single dangling end computation, the same syntax as the one for the -nn option is used. -secDE [name] Forces to use a specific nearest neighbor model for second dangling end(s) in the sequences. You can use one of the following : (DNA) sugdna02 (from Ohmichi et al. 2002, only for polyA dangling ends) (by default) (RNA) sugrna02 (from Ohmichi et al. 2002, only for polyA dangling ends) ser05 (from O'toole et al. 2005) ser06 (from O'toole et al. 2006) (by default) To change the file containing the thermodynamic parameters for second dangling end computation, the same syntax as the one for the -nn option is used. -lonDE [name] Forces to use a specific nearest neighbor model for long dangling end(s) in the sequences (self complementary sequences). You can use one of the following : (DNA) sugdna02 (from Ohmichi et al. 2002, only for polyA dangling ends) (by default) (RNA) sugrna02 (from Ohmichi et al. 2002, only for polyA dangling ends) (by default) To change the file containing the thermodynamic parameters for long dangling end computation, the same syntax as the one for the -nn option is used. -sinBU [name] Forces to use a specific nearest neighbor model for single bulge loop(s) in the sequences. You can use one of the following : (DNA) san04 (from Hicks and Santalucia 2004) tan04 (from Tanaka et al. 2004) (by default) (RNA) ser07 (from Blose et al. 2007) tur06 (from Lu et al. 1999 and 2006) (by default) To change the file containing the thermodynamic parameters for single bulge loop computation, the same syntax as the one for the -nn option is used. -lonBU [name] Forces to use a specific nearest neighbor model for long bulge loop(s) in the sequences. You can use one of the following : (DNA) san04 (from Hicks and Santalucia 2004) (by default) (RNA) tur06 (from Mathews et al. 1999 and Lu et al 2006) (by default) To change the file containing the thermodynamic parameters for long bulge loop computation, the same syntax as the one for the -nn option is used. -CNG [name] Forces to use a specific nearest neighbor model for RNA sequences composed of CNG repeats (G(CNG)xC where N is a single N/N mismatch). You can only use bro05 (from Magdalena et al. 2005). To change the file containing the thermodynamic parameters for RNA sequences composed of CNG repeats computation, the same syntax as the one for the -nn option is used. -ino [name] Forces to use a specific nearest neighbor model for inosine base (I) in the sequences. You can use one of the following : (DNA) san05 (from Watkins and Santalucia 2005) (by default) (RNA) zno07 (from Wright et al. 2007) (by default) To change the file containing the thermodynamic parameters for inosine base computation, the same syntax as the one for the -nn option is used. -ha [name] Forces to use a specific nearest neighbor model for hydroxyadenine base (A*) in DNA sequences. You can only use sug01 (from Kawakami et al. 2001). To change the file containing the thermodynamic parameters for hydroxyadenine base computation, the same syntax as the one for the -nn option is used. -azo [name] Forces to use a specific nearest neighbor model for DNA sequences containing azobenzene (cis : X_C or trans : X_T). You can only use asa05 (from Asanuma et al. 2005). To change the file containing the thermodynamic parameters for azobenzene computation, the same syntax as the one for the -nn option is used. -lck [name] Forces to use a specific nearest neighbor model for DNA sequences containing locked nucleic acid (Al, Tl, Cl or Gl). You can use mct04 (from McTigue et al. 2004) or owc11 (from Owczarzy et al. 2011, by default). To change the file containing the thermodynamic parameters for locked acid nucleic computation, the same syntax as the one for the -nn option is used. -tanLck [name] Forces to use a specific nearest neighbor model for DNA sequences containing consecutive locked nucleic acid (Al, Tl, Cl or Gl). You can only use owc11 (from Owczarzy et al. 2011, by default). To change the file containing the thermodynamic parameters for locked acid nucleic computation, the same syntax as the one for the -nn option is used. -sinMMLck [name] Forces to use a specific nearest neighbor model for DNA sequences containing consecutive locked nucleic acid with one single mismatch (Al, Tl, Cl or Gl). You can use only owc11 (from Owczarzy et al. 2011, by default). To change the file containing the thermodynamic parameters for locked acid nucleic computation, the same syntax as the one for the -nn option is used. Set of melting temperature corrections -ion [name] Forces to use a specific ion correction. You can use one of the following corrections : Sodium corrections : (DNA) ahs01 (from von Ahsen et al. 2001) kam71 (from Frank-Kamenetskii et al 2001) owc1904 (equation 19 from Owczarzy et al. 2004) owc2004 (equation 20 from Owczarzy et al. 2004) owc2104 (equation 21 from Owczarzy et al. 2004) owc2204 (equation 21 from Owczarzy et al. 2004) (by default) san96 (from Santalucia et al. 1996) san04 (from Santalucia et al. 1998, 2004) schlif (from Schildkraut and Lifson 1965) tanna06 (from Tan et al. 2006) wetdna91 (from Wetmur 1991) (RNA or 2-o methyl RNA) tanna07 (from Tan et al. 2007) (by default) wetrna91 (from Wetmur 1991) (RNA/DNA) wetdnarna91 (from Wetmur 1991) (by default) Magnesium corrections : (DNA) owcmg08 (from Owczarzy et al. 2008) (by default) tanmg06 (from Tan et al. 2006) (RNA or 2-o methyl RNA) tanmg07 (from Tan et al. 2007) (by default) Mixed Na Mg corrections (DNA) owcmix08 (from Owczarzy et al. 2008) (by default) tanmix07 (from Tan et al. 2007) (RNA or 2-o methyl RNA) tanmix07 (from Tan et al. 2007) (by default) By default, the program use the algorithm from Owczarzy et al 2008 : ratio = Mg^0.5 and monovalent = Na + Tris + K if monovalent = 0, a magnesium correction is used. if ratio < 0.22, a sodium correction is used. if 0.22 <= ratio < 6, a mixed Na Mg correction is used. if ratio >= 6, a magnesium correction is used. -naeq [name] Forces to use a specific ion correction which gives a sodium equivalent concentration if other cations are present. You can use one of the following : (DNA) ahs01 (from von Ahsen et al 2001) (by default) mit96 (from Mitsuhashi et al. 1996) pey00 (from Peyret 2000) For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. -DMSO [name] Forces to use a specific DMSO correction (DMSO is always in percent). You can use one of the following : (DNA) ahs01 (from von Ahsen et al 2001) (by default) mus81 (from Musielski et al. 1981) cul76 (from Cullen et al. 1976) esc80 (from Escara et al. 1980). For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. -for [name] Forces to use a specific formamide correction. You can use one of the following : (DNA) bla96 (from Blake et al 1996) with formamide concentration in mol/L (by default) lincorr (linear correction) with a percent of formamide volume For the other types of hybridization, the DNA default correction is used but there is no guaranty of accuracy. MELTING5.2.0/src/melting/MeltingFormatter.java0000644000175000017500000000367612371207646020450 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting; import java.io.PrintWriter; import java.io.StringWriter; import java.util.logging.Formatter; import java.util.logging.Level; import java.util.logging.LogRecord; /** * This class extends Formatter. It formats the MeltingLogger message. (information, warning and severe messages) */ public class MeltingFormatter extends Formatter { @Override public String format(LogRecord record) { StringBuffer message = new StringBuffer(); if (record.getLevel().equals(Level.WARNING) || record.getLevel().equals(Level.SEVERE)){ if (record.getThrown() != null) { StringWriter writer = new StringWriter(); record.getThrown().printStackTrace(new PrintWriter(writer)); message.append(writer); message.append("\n"); } message.append(record.getLevel() + " : " + record.getMessage() + "\n"); } else { message.append(record.getMessage() + "\n"); } return message.toString(); } } MELTING5.2.0/src/melting/Thermodynamics.java0000644000175000017500000000507512371207646020146 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting; /** * This class represents the thermodynamic energy. It allows to stock the enthalpy and entropy values * of a thermodynamic parameter (a calorimetric value from one of the thermodynamic tables). * It contains a enthalpy double and a entropy double as instance variables. */ public class Thermodynamics { // Instance variables /** * protected double enthalpy : the enthalpy value (delta H). (initialised from a file containing the thermodynamic parameters) */ protected double enthalpy; /** * protected double entropy : the entropy value (delta S). (initialised from a file containing the thermodynamic parameters) */ protected double entropy; // Thermodynamics constructor public Thermodynamics(double H, double S){ this.enthalpy = H; this.entropy = S; } // public methods /** * This method is called to get the enthalpy of Thermodynamics. * @return the enthalpy of Thermodynamics. */ public double getEnthalpy() { return enthalpy; } /** * This method is called to change the enthalpy of Thermodynamics. * @param enthalpy : new enthalpy value */ public void setEnthalpy(double enthalpy) { this.enthalpy = enthalpy; } /** * This method is called to get the entropy of Thermodynamics. * @return the entropy of Thermodynamics. */ public double getEntropy() { return entropy; } /** * This method is called to change the entropy of Thermodynamics. * @param entropy : new entropy value */ public void setEntropy(double entropy) { this.entropy = entropy; } } MELTING5.2.0/src/melting/methodInterfaces/0000755000175000017500000000000012371207646017572 5ustar marinemarineMELTING5.2.0/src/melting/methodInterfaces/NamedMethod.java0000644000175000017500000000240612371207646022624 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package melting.methodInterfaces; /** * An interface representing a method that can be used in the MELTING software. * The interface provides methods to get the full name of the method (usually * the authors and date of a paper). It is designed to be implemented at the * level of the class describing the method itself. * @author John Gowers */ public interface NamedMethod { String getName(); } MELTING5.2.0/src/melting/methodInterfaces/SodiumEquivalentMethod.java0000644000175000017500000000461712371207646025104 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.methodInterfaces; import java.util.HashMap; /** This interface is implemented by classes which contain a method to compute an equivalent sodium concentration when * other ions are present. * */ public interface SodiumEquivalentMethod { /** * This method is called to convert an initial sodium concentration in a new equivalent sodium concentration * which takes in account the other cation concentrations. * @param Na : sodium concentration entered by the user * @param Mg : magnesium concentration entered by the user * @param K : potassium concentration entered by the user * @param Tris : Tris buffer concentration entered by the user. * @param dNTP : dNTP concentration entered by the user * @return double NaEq. It is the equivalent sodium computed concentration */ public double computeSodiumEquivalent(double Na, double Mg, double K, double Tris, double dNTP); /** * Check if the model to compute an equivalent sodium cencentration is applicable with the options entered by the user. * @param options which contains the options. (default options and options entered by the user) * @return false if one of the options entered by the user make the model inapplicable. If one of the options can make the results * less reliable, a warning message will appear. */ public boolean isApplicable(HashMap options); } MELTING5.2.0/src/melting/methodInterfaces/CorrectionMethod.java0000644000175000017500000000370512371207646023712 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.methodInterfaces; import melting.Environment; import melting.ThermoResult; /** This interface is implemented by classes which contain methods to correct the melting temperature. It can be a temperature correction for ions, formamide, DMSO,... * */ public interface CorrectionMethod { /** * Check if the environment chosen by the user is a applicable with the correction model. * @param environment * @return false if the correction method can't be used with the Environment. If the environment can make the results less reliable, a warning message will appear. */ public boolean isApplicable(Environment environment); /** * This method is called to correct the computed melting temperature. * @param environment * @return ThermoResult which contains the corrected results (enthalpy, entropy and melting temperature). */ public ThermoResult correctMeltingResults(Environment environment); } MELTING5.2.0/src/melting/methodInterfaces/PatternComputationMethod.java0000644000175000017500000001036012371207646025436 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.methodInterfaces; import java.util.HashMap; import melting.DataCollect; import melting.Environment; import melting.ThermoResult; import melting.sequences.NucleotidSequences; /** This interface is implemented by classes which contain a method or model to compute the pattern enthalpy and entropy. * */ public interface PatternComputationMethod { /** * * @param environment * @param pos1. Start position of the pattern in the sequence. * @param pos2. End position of the pattern in the sequence. * @return false if the model used to compute the enthalpy and entropy of the pattern at the positions pos1 and * pos2 is not applicable with the environment. If the environment can make the results less reliable, a warning * message will appear. */ public boolean isApplicable(Environment environment, int pos1, int pos2); /** * * @param sequences which contains the sequences entered by the user. * @param pos1. Start position of the pattern in the sequence. * @param pos2. End position of the pattern in the sequence. * @param result which contains the computed enthalpy, entropy and melting temperature. * @return ThermoResult result which contains the incremented enthalpy and entropy values. */ public ThermoResult computeThermodynamics(NucleotidSequences sequences, int pos1, int pos2, ThermoResult result); /** * Check if one thermodynamic parameter is missing to compute the enthalpy and entropy of the pattern * at the positions pos1 and pos2. * @param sequences which contains the sequences entered by the user. * @param pos1. Start position of the pattern in the sequence. * @param pos2. End position of the pattern in the sequence. * @return false if one necessary thermodynamic parameter is missing. */ public boolean isMissingParameters(NucleotidSequences sequences, int pos1, int pos2); /** * This method is called to get the DataCollect of the implemented class. * @return DataCollect object of the implemented class. */ public DataCollect getCollector(); /** * To load the necessary thermodynamic parameters of the implemented class. * @param options which contains the current options. (default options and options entered by the user) */ public void loadData(HashMap options); /** * To load the thermodynamic parameters from the file "name" and stock them in the map of a DataCollect object. * @param name : the file name where to find the thermodynamic parameters * @param collector : The object which stocks the different thermodynamic parameters in a map. */ public void loadFile(String name, DataCollect collector); /** * * @param methodName : method or model name entered by the user. * @return the file name entered by the user if he wrote a name file preceded by ":" in the method or model name * otherwise the default file name of the model. */ public String getDataFileName(String methodName); /** * If a file name is entered by the user, the file name of the model becomes the file name entered by the user, * otherwise the default file name of the model is used. * @param methodName : method or model name entered by the user. */ public void initialiseFileName(String methodName); } MELTING5.2.0/src/melting/methodInterfaces/MeltingComputationMethod.java0000644000175000017500000000447412371207646025431 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.methodInterfaces; import java.util.HashMap; import melting.ThermoResult; import melting.configuration.RegisterMethods; /** This interface is implemented by classes which contain methods to compute the melting temperature. * */ public interface MeltingComputationMethod { /** * This method is called to compute the melting temperature. * @return ThermoResult containing the computed enthalpy, entropy and melting temperature. */ public ThermoResult computesThermodynamics(); /** * This method is called to check that the options entered by the users are applicable with the used model (class). * @return false if at least one chosen option makes the model completely false. If one chosen option may lead to less reliable results, a warning message will appear. (ex : wrong hybridization type) */ public boolean isApplicable(); /** * Creates the Environment object and set up the variables of the chosen model. * @param options containing all the options (default options and options entered by the user) */ public void setUpVariables(HashMap options); /** * This method is called to get the RegisterMethod of the implemented class. * @return the RegisterMethod of the implemented class. */ public RegisterMethods getRegister(); } MELTING5.2.0/src/melting/approximativeMethods/0000755000175000017500000000000012371207646020522 5ustar marinemarineMELTING5.2.0/src/melting/approximativeMethods/MarmurSchildkrautDoty.java0000644000175000017500000000766112371207646025700 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.approximativeMethods; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the model schdot. It extends ApproximativeMode. * * James G. Wetmur, "DNA Probes : applications of the principles of nucleic acid hybridization", *1991, Critical reviews in biochemistry and molecular biology, 26, 227-259 * Marmur J, Doty P, "Determination of the base composition of * deoxyribonucleic acid from its thermal denaturation temperature", * 1962, Journal of molecular biology, 5, 109-118. * Chester N, Marshak DR, "dimethyl sulfoxide-mediated primer Tm reduction : * a method for analyzing the role of renaturation temperature in the polymerase * chain reaction", 1993, Analytical Biochemistry, 209, 284-290. * Schildkraut C, Lifson S, "Dependance of the melting temperature of DNA on salt * concentration", 1965, Biopolymers, 3, 95-110. * Wahl GM, Berger SL, Kimmel AR. Molecular hybridization of * immobilized nucleic acids: theoretical concepts and practical * considerations. Methods Enzymol 1987;152:399 – 407. * Britten RJ, Graham DE, Neufeld BR. Analysis of repeating DNA * sequences by reassociation. Methods Enzymol 1974;29:363–418. * Hall TJ, Grula JW, Davidson EH, Britten RJ. Evolution of sea urchin * non-repetitive DNA. J Mol Evol 1980;16:95–110. */ public class MarmurSchildkrautDoty extends ApproximativeMode implements NamedMethod { // Instance variables /** * temperature formula */ private static String temperatureEquation = "Tm = 81.5 + 16.6 * log10(Na) + 0.41 * percentGC - 675 / duplexLength."; /** * The name of the method. */ private static String methodName = "Marmur, Schildkraut and Doty (1965 - 1993)"; // public methods @Override public ThermoResult computesThermodynamics() { double Tm = super.computesThermodynamics().getTm(); Tm = 81.5 + 16.6 * Math.log10(this.environment.getNa()) + 0.41 * this.environment.getSequences().computesPercentGC() - 675.0 / (double)this.environment.getSequences().getDuplexLength(); this.environment.setResult(Tm); OptionManagement.logMethodName(methodName); OptionManagement.logTemperatureEquation(temperatureEquation); return this.environment.getResult(); } @Override public boolean isApplicable() { boolean isApplicable = super.isApplicable(); if (environment.getSequences().computesPercentMismatching() != 0){ isApplicable = false; } if (this.environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The Marmur-Schildkraut-Doty equation" + "was originally established for DNA duplexes."); } return isApplicable; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/approximativeMethods/Ahsen01.java0000644000175000017500000000606112371207646022567 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.approximativeMethods; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the approxiamtive model ahs01. It extends ApproximativeMode. * * Nicolas Von Ahsen, Carl T Wittwer and Ekkehard Schutz, "Oligonucleotide * melting temperatures under PCR conditions : deoxynucleotide Triphosphate * and Dimethyl sulfoxide concentrations with comparison to alternative empirical * formulas", 2001, Clinical Chemistry, 47, 1956-1961. */ public class Ahsen01 extends ApproximativeMode implements NamedMethod { // instance variables /** * temperature formula. */ private static String temperatureEquation = "Tm = 80.4 + 0.345 * percentGC + log10(Na) * (17.0 - 0.135 * percentGC) - 550 / duplexLength."; /** * The full name of the method. */ private static String methodName = "Ahsen et al. (2001)"; // public methods @Override public ThermoResult computesThermodynamics() { double Tm = super.computesThermodynamics().getTm(); double percentGC = this.environment.getSequences().computesPercentGC(); Tm = 80.4 + 0.345 * percentGC + Math.log10(this.environment.getNa()) * (17.0 - 0.135 * percentGC) - 550.0 / (double)this.environment.getSequences().getDuplexLength(); environment.setResult(Tm); OptionManagement.logMethodName(methodName); OptionManagement.logTemperatureEquation(temperatureEquation); return environment.getResult(); } @Override public boolean isApplicable() { boolean isApplicable = super.isApplicable(); if (environment.getSequences().computesPercentMismatching() != 0){ isApplicable = false; } if (environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The Ahsen et al. equation" + "was originally established for DNA duplexes."); } return isApplicable; } /** * Gets the name of the method. * @return The name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/approximativeMethods/ApproximativeMode.java0000644000175000017500000000764712371207646025040 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.approximativeMethods; import java.util.HashMap; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.exceptions.NoExistingMethodException; import melting.methodInterfaces.MeltingComputationMethod; import melting.methodInterfaces.SodiumEquivalentMethod; /** * This class represents the approximative model. It implements the MelitngComputationMethod Interface. */ public class ApproximativeMode implements MeltingComputationMethod{ // Instance variables /** * environment containing the sequences, ion and agent concentrations and the options (default options and * options entered by the user) */ protected Environment environment; /** * RegisterMethods register : registers all the pattern computation methods implemented by Melting */ protected RegisterMethods register = new RegisterMethods(); // MeltingComputationMethod interface implementation public ThermoResult computesThermodynamics() { OptionManagement.logMessage("\n Approximative method : "); return environment.getResult(); } public boolean isApplicable() { boolean isApplicable = true; if (environment.getSequences().computesPercentMismatching() != 0){ OptionManagement.logWarning("\n The approximative mode formulas" + "cannot properly account for the presence of mismatches" + " and unpaired nucleotides."); } if (Integer.parseInt(environment.getOptions().get(OptionManagement.threshold)) >= environment.getSequences().getDuplexLength()){ if (environment.getOptions().get(OptionManagement.globalMethod).equals("def")){ isApplicable = false; } OptionManagement.logWarning("\n The approximative equations " + "were originally established for long DNA duplexes. (length superior to " + environment.getOptions().get(OptionManagement.threshold) +")."); } return isApplicable; } public void setUpVariables(HashMap options) { this.environment = new Environment(options); if (isNaEqPossible()){ if (environment.getMg() > 0 || environment.getK() > 0 || environment.getTris() > 0){ SodiumEquivalentMethod method = this.register.getNaEqMethod(options); if (method != null){ environment.setNa(method.computeSodiumEquivalent(environment.getNa(), environment.getMg(), environment.getK(), environment.getTris(), environment.getDNTP())); } else{ throw new NoExistingMethodException("\n There are other ions than Na+ in the solution and no ion correction method is avalaible for this type of hybridization."); } } } } public RegisterMethods getRegister() { return register; } // protected methods /** * to check if a sodium equivalence is necessary. (when other ions are present) * @return true if sodium equivalence is necessary. */ protected boolean isNaEqPossible(){ return true; } } MELTING5.2.0/src/melting/approximativeMethods/WetmurDNARNA91.java0000644000175000017500000000561712371207646023717 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.approximativeMethods; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the model wetdnarna91. It extends Wetmur91. */ public class WetmurDNARNA91 extends Wetmur91 implements NamedMethod { // Instance variables /** * Temperature formula */ private static String temperatureEquation = "Tm = 67 + 16.6 * log10(Na / (1.0 + 0.7 * Na)) + 0.8 * percentGC - 500 / duplexLength - percentMismatching"; /** * Full name of the method. */ private static String methodName = "Wetmur (1991) (DNA / RNA duplexes)"; // public methods @Override public ThermoResult computesThermodynamics() { double percentGC = this.environment.getSequences().computesPercentGC(); double percentMismatching = this.environment.getSequences().computesPercentMismatching(); double duplexLength = (double)this.environment.getSequences().getDuplexLength(); double Tm = super.computesThermodynamics().getTm(); Tm = 67.0 + 16.6 * Math.log10(this.environment.getNa() / (1.0 + 0.7 *this.environment.getNa())) + 0.8 * percentGC - 500.0 / duplexLength - percentMismatching; this.environment.setResult(Tm); OptionManagement.logMethodName(methodName); OptionManagement.logTemperatureEquation(temperatureEquation); return this.environment.getResult(); } @Override public boolean isApplicable() { if (this.environment.getHybridization().equals("dnarna") == false && this.environment.getHybridization().equals("rnadna") == false){ OptionManagement.logWarning("\n The wetmur equation used here was originally established for hybrid DNA/RNA duplexes."); } return super.isApplicable(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/approximativeMethods/Owen69.java0000644000175000017500000000647712371207646022472 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.approximativeMethods; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the model owe69. It extends Approximative. * * Owen RJ, Hill LR, Lapage SP. Determination of DNA base * compositions from melting profiles in dilute buffers. Biopolymers 1969; * 7:503–16. * Frank-Kamenetskii MD. Simplification of the empirical relationship * between melting temperature of DNA, its GC content and concentration * of sodium ions in solution. Biopolymers 1971;10:2623– 4. * Blake RD. Denaturation of DNA. In: Meyers RA, ed. Encyclopedia * of molecular biology and molecular medicine, Vol. 2. Weinheim, * Germany: VCH Verlagsgesellschaft, 1996:1–19. * Blake RD, Delcourt SG. Thermal stability of DNA. Nucleic Acids * Res 1998;26:3323–32. */ public class Owen69 extends ApproximativeMode implements NamedMethod { // Instance variables /** * temperature formula */ private static String temperatureEquation = "Tm = 87.16 + 0.345 * percentGC + log10(Na) * (20.17 - 0.066 * percentGC)"; /** * The full name of the method. */ private static String methodName = "Owen et al. (1969)"; // public methods @Override public ThermoResult computesThermodynamics() { double percentGC = this.environment.getSequences().computesPercentGC(); double Tm = super.computesThermodynamics().getTm(); Tm = 87.16 + 0.345 * percentGC + Math.log10(this.environment.getNa()) * (20.17 - 0.066 * percentGC); this.environment.setResult(Tm); OptionManagement.logMethodName(methodName); OptionManagement.logTemperatureEquation(temperatureEquation); return this.environment.getResult(); } @Override public boolean isApplicable() { boolean isApplicable = super.isApplicable(); if (environment.getSequences().computesPercentMismatching() != 0){ isApplicable = false; } if (this.environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The Owen et al. equation" + "was originally established for DNA duplexes."); } return isApplicable; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/approximativeMethods/MarmurChester62_93_corr.java0000644000175000017500000000270412371207646025661 0ustar marinemarine// This program is free software; you can redistribute it and/or modify it // under the terms of the GNU General Public Licence as published by the Free // Software Foundation; either verison 2 of the Licence, or (at your option) // any later version. // // This program is distributed in the hope that it will be useful, but WITHOUT // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or // FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public Licence for // more details. // // You should have received a copy of the GNU General Public Licence along with // this program; if not, write to the Free Software Foundation, Inc., // 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA // // Marine Dumousseau, Nicolas Lenovere // EMBL-EBI, neurobiology computational group, // Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk package melting.approximativeMethods; /** * This class represents the model che93corr. It is a corrected version of the * che93 model. For more details, see {@link MarmurChester62_93}. * * von Ahsen et al. 2001, Marmur 1962, Chester et al. 1993. * * @author John Gowers */ public class MarmurChester62_93_corr extends MarmurChester62_93 { /** * Sets up the private variables for the corrected method. * The parameter for the corrected version is 535. */ public MarmurChester62_93_corr() { super(535, "von Ahsen et al. 2001, Marmur 1962, Chester et al. 1993"); } } MELTING5.2.0/src/melting/approximativeMethods/Santalucia98.java0000644000175000017500000000560612371207646023641 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.approximativeMethods; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the model san98. It extends ApproximativeMode. * * Santalucia J Jr, "A unified view of polymer, dumbbel, and * oligonucleotide DNA nearest-neighbor thermodynamics", Proc * Nacl Acad Sci USA 1998, 95, 1460-1465. * */ public class Santalucia98 extends ApproximativeMode implements NamedMethod { // Instance variables /** * Temperature formula */ private static String temperatureEquation = "Tm = 77.1 + 11.7 * log10(Na) + 0.41 * PercentGC - 528 / duplexLength."; /** * Full name of the method. */ private static String methodName = "Santalucia et al. (1998)"; // public methods @Override public ThermoResult computesThermodynamics() { double Tm = super.computesThermodynamics().getTm(); Tm = 77.1 + 11.7 * Math.log10(this.environment.getNa()) + 0.41 * this.environment.getSequences().computesPercentGC() - 528.0 / (double)this.environment.getSequences().getDuplexLength(); this.environment.setResult(Tm); OptionManagement.logMethodName(methodName); OptionManagement.logTemperatureEquation(temperatureEquation); return this.environment.getResult(); } @Override public boolean isApplicable() { boolean isApplicable = super.isApplicable(); if (environment.getSequences().computesPercentMismatching() != 0){ isApplicable = false; } if (this.environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The Santalucia equation for polymers" + "was originally established for DNA duplexes."); } return isApplicable; } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/approximativeMethods/MarmurChester62_93.java0000644000175000017500000001101412371207646024626 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.approximativeMethods; import java.util.HashMap; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the model che93. It extends ApproximativeMode. * * Marmur J, Doty P, "Determination of the base composition of * deoxyribonucleic acid from its thermal denaturation temperature", * 1962, Journal of molecular biology, 5, 109-118. * * Chester N, Marshak DR, "dimethyl sulfoxide-mediated primer Tm reduction : * a method for analyzing the role of renaturation temperature in the polymerase * chain reaction", 1993, Analytical Biochemistry, 209, 284-290. */ public class MarmurChester62_93 extends ApproximativeMode implements NamedMethod { // Instance variables /** * double parameter. This parameter changes if we use the model che93corr. */ private double parameter; /** * temperature formula */ private String temperatureEquation = "Tm = 69.3 + 0.41 * PercentGC - parameter / duplexLength."; /** * The full name of the method */ private String methodName; // public constructor /** * Sets up the private variables: parameter and * methodName. * @param parameter 535 for the corrected version, * 650 for the uncorrected version. * @param methodName The name of the method. */ public MarmurChester62_93(double parameter, String methodName) { this.parameter = parameter; this.methodName = methodName; } /** * Sets up the private variables for the uncorrected version. * The parameter for the uncorrected version is 650. */ public MarmurChester62_93() { this(650, "Marmur 1962, Chester et al. 1993"); } // public methods @Override public ThermoResult computesThermodynamics() { double Tm = super.computesThermodynamics().getTm(); Tm = 69.3 + 0.41 * this.environment.getSequences().computesPercentGC() - parameter / (double)this.environment.getSequences().getDuplexLength(); this.environment.setResult(Tm); OptionManagement.logMethodName(methodName); OptionManagement.logTemperatureEquation(temperatureEquation); OptionManagement.logMessage("Where parameter = " + parameter); return this.environment.getResult(); } @Override public boolean isApplicable() { boolean isApplicable = super.isApplicable(); if (environment.getSequences().computesPercentMismatching() != 0){ isApplicable = false; } if (this.environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The formula of Marmur, Doty, Chester " + "and Marshak is originally established for DNA duplexes."); } if (this.environment.getNa() != 0.0 || this.environment.getMg() != 0.0015 || this.environment.getTris() != 0.01 || this.environment.getK() != 0.05){ OptionManagement.logWarning("\n The formula of Marmur, Doty, Chester " + "and Marshak is originally established at a given ionic strength : " + "Na = 0 M, Mg = 0.0015 M, Tris = 0.01 M and k = 0.05 M"); } return isApplicable; } @Override public void setUpVariables(HashMap options) { String method = options.get(OptionManagement.approximativeMode); super.setUpVariables(options); } /** * Gets the full name of the method. * @return The full name of the method. */ public String getName() { return methodName; } // protected method @Override protected boolean isNaEqPossible(){ return false; } } MELTING5.2.0/src/melting/approximativeMethods/WetmurRNA91.java0000644000175000017500000000547112371207646023372 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.approximativeMethods; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the model wetrna91. It extends Wetmur91. */ public class WetmurRNA91 extends Wetmur91 implements NamedMethod { // Instance variables /** * Temperature formula */ private static String temperatureEquation = "Tm = 78 + 16.6 * log10(Na / (1.0 + 0.7 * Na)) + 0.7 * percentGC - 500 / duplexLength - percentMismatching"; /** * Full name of the method. */ private static String methodName = "Wetmur (1991) (RNA duplexes)"; // public methods @Override public ThermoResult computesThermodynamics() { double percentGC = this.environment.getSequences().computesPercentGC(); double percentMismatching = this.environment.getSequences().computesPercentMismatching(); double duplexLength = (double)this.environment.getSequences().getDuplexLength(); double Tm = super.computesThermodynamics().getTm(); Tm = 78.0 + 16.6 * Math.log10(this.environment.getNa() / (1.0 + 0.7 * this.environment.getNa())) + 0.7 * percentGC - 500.0 / duplexLength - percentMismatching; this.environment.setResult(Tm); OptionManagement.logMethodName(methodName); OptionManagement.logTemperatureEquation(temperatureEquation); return this.environment.getResult(); } @Override public boolean isApplicable() { if (this.environment.getHybridization().equals("rnarna") == false){ OptionManagement.logWarning("\n The wetmur equation used here was originally established for RNA duplexes."); } return super.isApplicable(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/approximativeMethods/Wetmur91.java0000644000175000017500000000326012371207646023023 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.approximativeMethods; import melting.ThermoResult; import melting.configuration.OptionManagement; /** * This class represents the model from Wetmur 1991. It extends ApproximativeMode. * * James G. Wetmur, "DNA Probes : applications of the principles of nucleic acid hybridization", 1991, Critical reviews in biochemistry and molecular biology, 26, 227-259*/ public abstract class Wetmur91 extends ApproximativeMode{ // public methods @Override public ThermoResult computesThermodynamics() { ThermoResult result = super.computesThermodynamics(); OptionManagement.logMessage(" from Wetmur (1991)"); return result; } } MELTING5.2.0/src/melting/approximativeMethods/WetmurDNA91.java0000644000175000017500000000547412371207646023357 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.approximativeMethods; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.methodInterfaces.NamedMethod; /** * This class represents the model wetdna91. It extends Wetmur91. */ public class WetmurDNA91 extends Wetmur91 implements NamedMethod { // Instance variables /** * Temperature formula */ private static String temperatureEquation = "Tm = 81.5 + 16.6 * log10(Na / (1.0 + 0.7 * Na)) + 0.41 * percentGC - 500 / duplexLength - percentMismatching"; /** * Full name of the method. */ private static String methodName = "Wetmur (1991) (DNA duplexes)"; // public methods @Override public ThermoResult computesThermodynamics() { double percentGC = this.environment.getSequences().computesPercentGC(); double percentMismatching = this.environment.getSequences().computesPercentMismatching(); double duplexLength = (double)this.environment.getSequences().getDuplexLength(); double Tm = super.computesThermodynamics().getTm(); Tm = 81.5 + 16.6 * Math.log10(this.environment.getNa() / (1.0 + 0.7 * this.environment.getNa())) + 0.41 * percentGC - 500.0 / duplexLength - percentMismatching; this.environment.setResult(Tm); OptionManagement.logMethodName(methodName); OptionManagement.logTemperatureEquation(temperatureEquation); return this.environment.getResult(); } @Override public boolean isApplicable() { if (this.environment.getHybridization().equals("dnadna") == false){ OptionManagement.logWarning("\n The wetmur equation used here was originally established for DNA duplexes."); } return super.isApplicable(); } /** * Gets the full name of the method. * @return The full name of the method. */ @Override public String getName() { return methodName; } } MELTING5.2.0/src/melting/ThermoResult.java0000644000175000017500000000766312371207646017622 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting; import melting.methodInterfaces.MeltingComputationMethod; /** * This class extends Thermodynamics. It represents the computed thermodynamic results of Melting * It contains a Tm double and a salIndependentEntropy double value as instance variables in addition to the instance variables * of the Thermodynamics class. */ public class ThermoResult extends Thermodynamics{ // Instance variables /** * double Tm : the computed melting temperature */ private double Tm; /** * double saltIndependentEntropy : a computed entropy representing the entropy of a pattern in the duplex * which is independent of the salt concentration. No salt correction will be applied to the entropy value. */ private double saltIndependentEntropy; /** * The method that was used to calculate the results. */ private MeltingComputationMethod calculMethod; // ThermoResult constructor /** * creates a ThermoResult object initialised with the double enthalpy, double entropy and double Tm. * @param enthalpy : the enthalpy value * @param entropy : the entropy value * @param Tm : the melting temperature */ public ThermoResult(double enthalpy, double entropy, double Tm){ super(enthalpy, entropy); this.Tm = Tm; this.saltIndependentEntropy = 0; } // public methods /** * This method is called to get the Tm of ThermoResult. * @return double : the Tm of ThermoResult. */ public double getTm() { return Tm; } /** * This method is called to change the Tm of ThermoResult. * @param tm : the new melting temperature */ public void setTm(double tm) { Tm = tm; } /** * This method is called to get the SaltIndependentEntropy of ThermoResult. * @return double : the SaltIndependentEntropy of ThermoResult. */ public double getSaltIndependentEntropy() { return saltIndependentEntropy; } /** * This method is called to change the SaltIndependentEntropy of ThermoResult. * @param SaltIndependentEntropy : the new salt independent concentration. */ public void setSaltIndependentEntropy(double saltIndependentEntropy) { this.saltIndependentEntropy = saltIndependentEntropy; } /** * Gets the calculation method of the ThermoResult. * @return the caluculation method. */ public MeltingComputationMethod getCalculMethod() { return calculMethod; } /** * Changes the calculation method in the ThermoResult. * @param calculMethod : the new calculation method. */ public void setCalculMethod(MeltingComputationMethod calculMethod) { this.calculMethod = calculMethod; } /** * converts the energyValy double in cal/mol into an energy value in J/mol. * @param energyValue : a thermodynamic energy value in cal/mol (enthalpy or entropy) * @return a double representing the energy value in J/mol. */ public double getEnergyValueInJ(double energyValue){ return energyValue * 4.18; } } MELTING5.2.0/src/melting/handlers/0000755000175000017500000000000012371207646016106 5ustar marinemarineMELTING5.2.0/src/melting/handlers/EnergyHandler.java0000644000175000017500000000605312371207646021504 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.handlers; import melting.exceptions.ThermodynamicParameterError; import org.xml.sax.Attributes; import org.xml.sax.SAXException; /** * This class represents a Handler to parse the enthalpy or entropy nodes in the xml files. It * extends NodeHandler. */ public class EnergyHandler extends NodeHandler{ // Instance variables /** * energy value for the enthalpy or entropy node. (cal/mol) */ private double energy; /** * boolean hasEnergy : informs if an enthalpy or entropy node contains a proper energy value */ private boolean hasEnergy = false; /** * StringBuilder stringEnergy : stocks the energy String value. */ private StringBuilder stringEnergy = new StringBuilder(); // public methods /** * This method is called to get the energy of EnergyHandler. * @return double : the energy of EnergyHandler. */ public double getEnergy() { return energy; } /** * This method is called to get the hasEnergy of EnergyHandler. * @return double : the energy of EnergyHandler. */ public boolean getHasEnergy(){ return hasEnergy; } // Inherited methods @Override public void startElement(String uri, String localName, String name, Attributes attributes) throws SAXException { } @Override public void characters(char[] ch, int start, int length) throws SAXException { String e = new String(ch,start,length); stringEnergy.append(e); } @Override public void endElement(String uri, String localName, String name) throws SAXException { try { if (stringEnergy.length() != 0){ energy = Double.parseDouble(stringEnergy.toString()); hasEnergy = true; } } catch (NumberFormatException e2) { throw new ThermodynamicParameterError("\n There is one error in the files containing the thermodynamic parameters. The energy value" + stringEnergy + " must be a numeric value.", e2); } if (hasEnergy){ completedNode(); } else { throw new ThermodynamicParameterError("\n One enthalpy or entropy value is missing, the xml node is incomplete"); } } } MELTING5.2.0/src/melting/handlers/DataHandler.java0000644000175000017500000001013612371207646021121 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.handlers; import java.util.HashMap; import melting.Thermodynamics; import org.xml.sax.Attributes; import org.xml.sax.SAXException; /** * This class represents a Handler to parse the Data nodes in the xml files. It * extends NodeHandler. */ public class DataHandler extends NodeHandler { // Instance variables /** * attributes for the data node. */ private String type; /** * HashMap map : contains the thermodynamic * parameters of the xml file. */ private HashMap map = new HashMap(); // public methods /** * This method is called to get the map of DataHandler. * @return the map of DataHandler. */ public HashMap getMap() { return map; } /** * This method is called to get the type String of DataHandler. * @return the 'type' of the DataHandler. */ public String getType() { return type; } /** * This method is called to get the map of DataHandler. * @return the map of DataHandler. */ private void setType(String s) { this.type = s; } // Inherited methods @Override public void startElement(String uri, String localName, String name, Attributes attributes) throws SAXException { if (subHandler == null) { if (name.equals("data")) { this.setType(attributes.getValue("type")); } else { subHandler = new ThermoHandler(name); subHandler.startElement(uri, localName, name, attributes); } } else { subHandler.startElement(uri, localName, name, attributes); } } @Override public void characters(char[] ch, int start, int length) throws SAXException { if (subHandler != null) { subHandler.characters(ch, start, length); } } @Override public void endElement(String uri, String localName, String name) throws SAXException { if (subHandler != null) { subHandler.endElement(uri, localName, name); if (subHandler.hasCompletedNode()) { ThermoHandler handler = (ThermoHandler) subHandler; String key = name; if (handler.getAttribut().containsKey("type")) { key += handler.getAttribut().get("type"); } if (handler.getAttribut().containsKey("loop")) { key += "loop" + handler.getAttribut().get("loop"); } if (handler.getAttribut().containsKey("size")) { key += "size" + handler.getAttribut().get("size"); } if (handler.getAttribut().containsKey("repeats")) { key += "repeats" + handler.getAttribut().get("repeats"); } if (handler.getAttribut().containsKey("sequence")) { key += handler.getAttribut().get("sequence"); } if (handler.getAttribut().containsKey("closing")) { key += "close" + handler.getAttribut().get("closing"); } if (handler.getAttribut().containsKey("sens")) { key += "sens" + handler.getAttribut().get("sens"); } if (handler.getAttribut().containsKey("parameter")) { key += "parameter" + handler.getAttribut().get("parameter"); } map.put(key, handler.getThermo()); handler.initialiseAttributes(); subHandler = null; } } else { completedNode(); } } } MELTING5.2.0/src/melting/handlers/ThermoHandler.java0000644000175000017500000001515512371207646021514 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.handlers; import java.util.HashMap; import java.util.Iterator; import java.util.Map.Entry; import melting.Thermodynamics; import melting.exceptions.ThermodynamicParameterError; import org.xml.sax.Attributes; import org.xml.sax.SAXException; /** * This class represents a Handler to parse the subnodes to the data nodes in the xml files. It * extends the NodeHandler class */ public class ThermoHandler extends NodeHandler{ // Instance variables /** * Double enthalpy : enthalpy value. (delta H in cal/mol) */ private Double enthalpy; /** * Double entropy : entropy value. (delta S in cal/mol) */ private Double entropy; /** * Thermodynamics thermo : contains the enthalpy and antropy values of the node */ private Thermodynamics thermo; /** * boolean hasEnthalpy : informs if the node contains a proper enthalpy value */ private boolean hasEnthalpy = false; /** * boolean hasEntropy : informs if the node contains a proper entropy value */ private boolean hasEntropy = false; /** * HashMap attribut : contains the different possible attributes for the subnodes of Data nodes */ private HashMap attribut = new HashMap(); /** * String name : name of the current node. */ private String name; // ThermoHandler constructor /** * creates a ThermoHandler object and initialises the instance variables of this object. * @param nodeName : node name */ public ThermoHandler(String nodeName){ this.hasEnthalpy = false; this.hasEntropy = false; this.name = nodeName; } // public methods /** * This method is called to get the name String of the ThermoHandler object. * @return the name String of the ThermoHandler object. */ public String getName() { return name; } /** * This method is called to get the enthalpy double value of the ThermoHandler object. * @return the enthalpy double value of the ThermoHandler object. */ public Double getEnthalpy() { return enthalpy; } /** * This method is called to get the entropy double value of the ThermoHandler object. * @return the entropy double value of the ThermoHandler object. */ public Double getEntropy() { return entropy; } /** * This method is called to get the Thermodynamics of the ThermoHandler object. * @return the Thermodynamics of the ThermoHandler object. */ public Thermodynamics getThermo() { return thermo; } /** * This method is called to get the attribut HashMap of the ThermoHandler object. * @return the attribut HashMap of the ThermoHandler object. */ public HashMap getAttribut() { return attribut; } /** * initialises the attribut HashMap of the ThermoHandler object. */ public void initialiseAttributes(){ for (Iterator> i = attribut.entrySet().iterator(); i.hasNext();){ i.next().setValue(null); } this.thermo = null; this.enthalpy = 0.0; this.entropy = 0.0; this.hasEnthalpy = false; this.hasEntropy = false; this.name = null; } // inherited method @Override public void startElement(String uri, String localName, String name, Attributes attributes) throws SAXException { if (subHandler == null) { if (name.equals("enthalpy")) { subHandler = new EnergyHandler(); hasEnthalpy = true; } else if (name.equals("entropy")) { subHandler = new EnergyHandler(); hasEntropy = true; } else if (name.equals(this.name)){ for (int i = 0;i < attributes.getLength(); i++ ){ attribut.put(attributes.getQName(i), attributes.getValue(i)); } } else { throw new ThermodynamicParameterError("\n The node " + name + " in the xml file is not known."); } } else { subHandler.startElement(uri, localName, name, attributes); } } @Override public void characters(char[] ch, int start, int length) throws SAXException { if (subHandler != null) { subHandler.characters(ch, start, length); } } @Override public void endElement(String uri, String localName, String name) throws SAXException { if (subHandler != null) { subHandler.endElement(uri, localName, name); if (subHandler.hasCompletedNode()) { EnergyHandler handler = (EnergyHandler) subHandler; if (name.equals("enthalpy")) { this.enthalpy = handler.getEnergy(); } else if (name.equals("entropy")) { this.entropy = handler.getEnergy(); } else { throw new ThermodynamicParameterError("\n The node " + name + " in the xml file is not known."); } subHandler = null; } } else { if (name.equals(this.name)) { if (enthalpy == null){ enthalpy = 0.0; } if (entropy == null){ entropy = 0.0; } thermo = new Thermodynamics(enthalpy, entropy); } if (hasEnthalpy == false && hasEntropy == false) { throw new ThermodynamicParameterError("\n No energy value is entered for the xml node " + name); } else if (hasEnthalpy == false && (this.name.equals("mismatch") == false && this.name.equals("hairpin") == false && this.name.equals("bulge") == false)) { throw new ThermodynamicParameterError("\n No energy value is entered for the xml node " + name); } else if (hasEnthalpy == false && (this.name.equals("mismatch") == true || this.name.equals("bulge") == true || this.name.equals("hairpin") == true) && ((this.attribut.containsKey("size") && this.attribut.get("type") == "initiation") || this.attribut.containsKey("size") == false)) { throw new ThermodynamicParameterError("\n No energy value is entered for the xml node " + name); } else { if (thermo != null){ completedNode(); } } } } } MELTING5.2.0/src/melting/handlers/NodeHandler.java0000644000175000017500000000350012371207646021132 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package melting.handlers; import org.xml.sax.helpers.DefaultHandler; /** * This class represents a Handler for any node of the data xml files. It extends DefaultHanlder. */ public abstract class NodeHandler extends DefaultHandler { // Instance variables /** * boolean completed : informs if a node is completed */ private boolean completed = false; /** * NodeHandler subHandler : the Handler for the subnode. */ protected NodeHandler subHandler; // public method /** * To check if a node is completed. * @return true if the node is completed. */ public boolean hasCompletedNode() { return completed; } // protected method /** * if the node is completed, the boolean completed becomes true. */ protected void completedNode() { completed = true; } } MELTING5.2.0/src/examples/0000755000175000017500000000000012371207646014465 5ustar marinemarineMELTING5.2.0/src/examples/MainTestHydroxyadenine.java0000644000175000017500000000327712371207646022000 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different hydroxyadenine methods. */ public class MainTestHydroxyadenine { public static void main(String[] args) { ArrayList hydroxyadenineMethods = new ArrayList(); hydroxyadenineMethods.add("sug01"); Properties hydroxyadenineSequences = MainTest.loadSequencesTest("src/examples/test/hydroxyadenineSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t sug01 \n"); MainTest.displayResultsWithComplementarySequence(hydroxyadenineSequences, hydroxyadenineMethods, "dnadna", "Na=1", "0.0001", "-ha"); } } MELTING5.2.0/src/examples/MainTestPerfectMatching.java0000644000175000017500000000711312371207646022042 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different nearest neighbor methods. */ public class MainTestPerfectMatching{ public static void main(String[] args) { ArrayList DNAmethods = new ArrayList(); DNAmethods.add("all97"); DNAmethods.add("bre86"); DNAmethods.add("san04"); DNAmethods.add("san96"); DNAmethods.add("sug96"); DNAmethods.add("tan04"); ArrayList RNAmethods = new ArrayList(); RNAmethods.add("fre86"); RNAmethods.add("xia98"); ArrayList DNARNAmethods = new ArrayList(); DNARNAmethods.add("sug95"); ArrayList mRNAmethods = new ArrayList(); mRNAmethods.add("tur06"); Properties DNANoSelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/DNANoSelfComplementary.txt"); Properties DNASelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/DNASelfComplementary.txt"); Properties RNANoSelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/RNANoSelfComplementary.txt"); Properties RNASelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/RNASelfComplementary.txt"); Properties DNARNASequences = MainTest.loadSequencesTest("src/examples/test/DNARNADuplexes.txt"); Properties mRNASequences = MainTest.loadSequencesTest("src/examples/test/2OMethylRNADuplexes.txt"); System.out.print("\n\n melting.sequences \t TmExp \t all97 \t bre86 \t san04 \t san96 \t sug96 \t tan04 \n"); MainTest.displayResults(DNANoSelfComplementarySequences, DNAmethods, "dnadna", "Na=1", "0.0004", "-nn"); System.out.print("\n\n melting.sequences \t TmExp \t all97 \t bre86 \t san04 \t san96 \t sug96 \t tan04 \n"); MainTest.displayResults(DNASelfComplementarySequences, DNAmethods, "dnadna", "Na=1", "0.0001", "-nn"); System.out.print("\n\n melting.sequences \t TmExp \t fre86 \t xia98 \n"); MainTest.displayResults(RNANoSelfComplementarySequences, RNAmethods, "rnarna", "Na=1", "0.0002", "-nn"); System.out.print("\n\n melting.sequences \t TmExp \t fre86 \t xia98 \n"); MainTest.displayResults(RNASelfComplementarySequences, RNAmethods, "rnarna", "Na=1", "0.0001", "-nn"); System.out.print("\n\n melting.sequences \t TmExp \t sug95 \n"); MainTest.displayResults(DNARNASequences, DNARNAmethods, "rnadna", "Na=1", "0.0001", "-nn"); System.out.print("\n\n melting.sequences \t TmExp \t tur06 \n"); MainTest.displayResults(mRNASequences, mRNAmethods, "mrnarna", "Na=0.1", "0.0001", "-nn"); } } MELTING5.2.0/src/examples/MainTestDNAMagnesiumCorrections.java0000644000175000017500000000332312371207646023461 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different magnesium corrections with DNA sequences. */ public class MainTestDNAMagnesiumCorrections { public static void main(String[] args) { ArrayList magnesiumMethods = new ArrayList(); magnesiumMethods.add("owcmg08"); magnesiumMethods.add("tanmg06"); Properties DNASequences = MainTest.loadSequencesTest("src/examples/test/DNAMagnesiumTestValues.txt"); System.out.print("\n\n melting.sequences \t TmExp \t owcmg08 \t tanmg06 \n"); MainTest.displayResultsMagnesium(DNASequences, magnesiumMethods, "dnadna", "0.000002", "-ion"); } } MELTING5.2.0/src/examples/MainTestSingleMismatchLockedAcidNucleic.java0000644000175000017500000000341212371207646025112 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different tandem locked nucleic acid methods. */ public class MainTestSingleMismatchLockedAcidNucleic { public static void main(String[] args) { ArrayList lockedAcidNucleicMethods = new ArrayList(); lockedAcidNucleicMethods.add("owc11"); Properties lockedAcidNucleicSequences = MainTest.loadSequencesTest("src/examples/test/singleMismatchLockedAcidNucleicSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t owc11 \n"); MainTest.displayResultsWithComplementarySequence(lockedAcidNucleicSequences, lockedAcidNucleicMethods, "dnadna", "Na=1", "0.000002", "-sinMMLck"); } } MELTING5.2.0/src/examples/MainTestSingleDanglingEnd.java0000644000175000017500000000416312371207646022315 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different single dangling end methods. */ public class MainTestSingleDanglingEnd { public static void main(String[] args) { ArrayList DNASingleDanglingEndMethods = new ArrayList(); DNASingleDanglingEndMethods.add("bom00"); Properties DNASingleDanglingEnd = MainTest.loadSequencesTest("src/examples/test/DNASingleDanglingEndSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t bom00 \n"); MainTest.displayResults(DNASingleDanglingEnd, DNASingleDanglingEndMethods, "dnadna", "Na=1", "0.0001", "-sinDE"); ArrayList RNASingleDanglingEndMethods = new ArrayList(); RNASingleDanglingEndMethods.add("ser08"); Properties RNASingleDanglingEnd = MainTest.loadSequencesTest("src/examples/test/RNASingleDanglingEndSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t ser08 \n"); MainTest.displayResults(RNASingleDanglingEnd, RNASingleDanglingEndMethods, "rnarna", "Na=1", "0.0001", "-sinDE"); } } MELTING5.2.0/src/examples/MainTestInternalLoop.java0000644000175000017500000000335712371207646021413 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different internal loop methods. */ public class MainTestInternalLoop { public static void main(String[] args) { ArrayList RNAInternalLoopMethods = new ArrayList(); RNAInternalLoopMethods.add("tur06"); RNAInternalLoopMethods.add("zno07"); Properties internalLoopSequences = MainTest.loadSequencesTest("src/examples/test/RNAInternalLoopSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t tur06 \t zno07 \n"); MainTest.displayResultsWithComplementarySequence(internalLoopSequences, RNAInternalLoopMethods, "rnarna", "Na=1", "0.0001", "-intLP"); } } MELTING5.2.0/src/examples/MainTestAzobenzene.java0000644000175000017500000000321112371207646021072 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different azobenzene methods. */ public class MainTestAzobenzene { public static void main(String[] args) { ArrayList azobenzeneMethods = new ArrayList(); azobenzeneMethods.add("asa05"); Properties azobenzeneSequences = MainTest.loadSequencesTest("src/examples/test/azobenzeneSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t asa05 \n"); MainTest.displayResults(azobenzeneSequences, azobenzeneMethods, "dnadna", "Na=1", "0.000002", "-azo"); } } MELTING5.2.0/src/examples/MainTestLongDanglingEnd.java0000644000175000017500000000417712371207646022000 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different long dangling end methods. */ public class MainTestLongDanglingEnd { public static void main(String[] args) { ArrayList DNALongDanglingEndMethods = new ArrayList(); DNALongDanglingEndMethods.add("sugdna02"); Properties DNALongDanglingEnd = MainTest.loadSequencesTest("src/examples/test/DNALongDanglingEndSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t sugdna02 \n"); MainTest.displayResultsLongDanglingEnd(DNALongDanglingEnd, DNALongDanglingEndMethods, "dnadna", "Na=1", "0.0001", "-lonDE"); ArrayList RNALongDanglingEndMethods = new ArrayList(); RNALongDanglingEndMethods.add("sugrna02"); Properties RNALongDanglingEnd = MainTest.loadSequencesTest("src/examples/test/RNALongDanglingEndSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t sugrna02 \n"); MainTest.displayResultsLongDanglingEnd(RNALongDanglingEnd, RNALongDanglingEndMethods, "rnarna", "Na=1", "0.0001", "-lonDE"); } } MELTING5.2.0/src/examples/MainTestDNASodiumCorrections.java0000644000175000017500000000412212371207646022772 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different sodium corrections with DNA sequences. */ public class MainTestDNASodiumCorrections { public static void main(String[] args) { ArrayList sodiumMethods = new ArrayList(); sodiumMethods.add("ahs01"); sodiumMethods.add("kam71"); sodiumMethods.add("marschdot"); sodiumMethods.add("owc1904"); sodiumMethods.add("owc2004"); sodiumMethods.add("owc2104"); sodiumMethods.add("owc2204"); sodiumMethods.add("san96"); sodiumMethods.add("san04"); sodiumMethods.add("schlif"); sodiumMethods.add("tanna06"); sodiumMethods.add("wet91"); Properties DNASequences = MainTest.loadSequencesTest("src/examples/test/DNASodiumTestValues.txt"); System.out.print("\n\n melting.sequences \t TmExp \t ash01 \t kam71 \t marschdot \t owc1904 \t owc2004 \t owc2104 \t owc2204 \t san96 \t san04 \t schlif \t tanna06 \t wet91 \n"); MainTest.displayResultsSodium(DNASequences, sodiumMethods, "dnadna", "0.000002", "-ion"); } } MELTING5.2.0/src/examples/MainTestTandemMismatches.java0000644000175000017500000000423312371207646022225 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different tandem mimsatches methods. */ public class MainTestTandemMismatches { public static void main(String[] args) { ArrayList DNATandemMismatchesMethods = new ArrayList(); DNATandemMismatchesMethods.add("allsanpey"); Properties DNATandemMismatches = MainTest.loadSequencesTest("src/examples/test/DNATandemMismatchesSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t allsanpey \n"); MainTest.displayResultsWithComplementarySequence(DNATandemMismatches, DNATandemMismatchesMethods, "dnadna", "Na=1", "0.0004", "-tan"); ArrayList RNATandemMismatchesMethods = new ArrayList(); RNATandemMismatchesMethods.add("tur06"); Properties RNATandemMismatches = MainTest.loadSequencesTest("src/examples/test/RNATandemMismatchesSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t tur06 \n"); MainTest.displayResultsWithComplementarySequence(RNATandemMismatches, RNATandemMismatchesMethods, "rnarna", "Na=1", "0.0001", "-tan"); } } MELTING5.2.0/src/examples/MainTestInosineBasePairs.java0000644000175000017500000000410412371207646022172 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different inosine methods. */ public class MainTestInosineBasePairs { public static void main(String[] args) { ArrayList DNAInosineMethods = new ArrayList(); DNAInosineMethods.add("san05"); Properties DNAInosineSequences = MainTest.loadSequencesTest("src/examples/test/DNAInosineSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t san05 \n"); MainTest.displayResultsWithComplementarySequence(DNAInosineSequences, DNAInosineMethods, "dnadna", "Na=1", "0.0001", "-ino"); ArrayList RNAInosineMethods = new ArrayList(); RNAInosineMethods.add("zno07"); Properties RNAInosineSequences = MainTest.loadSequencesTest("src/examples/test/RNAInosineSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t zno07 \n"); MainTest.displayResultsWithComplementarySequence(RNAInosineSequences, RNAInosineMethods, "rnarna", "Na=1", "0.0001", "-ino"); } } MELTING5.2.0/src/examples/MainTestSingleMismatches.java0000644000175000017500000000636412371207646022245 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different single mismatch methods. */ public class MainTestSingleMismatches { public static void main(String[] args) { ArrayList DNASingleMismatchesMethods = new ArrayList(); DNASingleMismatchesMethods.add("allsanpey"); Properties DNASingleMismatches = MainTest.loadSequencesTest("src/examples/test/DNASingleMismatchesSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t allsanpey \n"); MainTest.displayResultsWithComplementarySequence(DNASingleMismatches, DNASingleMismatchesMethods, "dnadna", "Na=1", "0.0004", "-sinMM"); ArrayList RNASingleMismatchesMethods1 = new ArrayList(); RNASingleMismatchesMethods1.add("zno07"); RNASingleMismatchesMethods1.add("tur06"); ArrayList RNASingleMismatchesMethods2 = new ArrayList(); RNASingleMismatchesMethods2.add("zno07"); RNASingleMismatchesMethods2.add("zno08"); RNASingleMismatchesMethods2.add("tur06"); Properties RNASingleMismatches1 = MainTest.loadSequencesTest("src/examples/test/RNASingleMismatchesSequences1.txt"); Properties RNASingleMismatches2 = MainTest.loadSequencesTest("src/examples/test/RNASingleMismatchesSequences2.txt"); System.out.print("\n\n melting.sequences \t TmExp \t zno07 \t tur06 \n"); MainTest.displayResultsWithComplementarySequence(RNASingleMismatches1, RNASingleMismatchesMethods1, "rnarna", "Na=1", "0.0001", "-sinMM"); System.out.print("\n\n melting.sequences \t TmExp \t zno07 \t zno08 \t tur06 \n"); MainTest.displayResultsWithComplementarySequence(RNASingleMismatches2, RNASingleMismatchesMethods2, "rnarna", "Na=1", "0.0001", "-sinMM"); ArrayList DNARNASingleMismatchesMethods = new ArrayList(); DNARNASingleMismatchesMethods.add("wat10"); Properties DNARNASingleMismatches = MainTest.loadSequencesTest("src/examples/test/DNARNASingleMismatchesSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t wat10 \n"); MainTest.displayResultsWithComplementarySequence(DNARNASingleMismatches, DNARNASingleMismatchesMethods, "rnadna", "Na=1", "0.0001", "-sinMM"); } } MELTING5.2.0/src/examples/MainTest.java0000644000175000017500000006772512371207646017075 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.io.BufferedReader; import java.io.File; import java.io.FileInputStream; import java.io.FileNotFoundException; import java.io.IOException; import java.io.InputStreamReader; import java.text.NumberFormat; import java.util.ArrayList; import java.util.Iterator; import java.util.Map; import java.util.Properties; import melting.Environment; import melting.ThermoResult; import melting.configuration.OptionManagement; import melting.configuration.RegisterMethods; import melting.methodInterfaces.MeltingComputationMethod; import melting.sequences.NucleotidSequences; /** * This class contains the different method tests. */ public class MainTest { // public static methods /** * loads the data from the file and stocks them in a Properties object. * @param fileName : name or pathway of the file containing the experimental data. * @return Properties containing the experimental data from the file. */ public static Properties loadSequencesTest(String fileName){ Properties properties = new Properties(); FileInputStream stream ; try { stream = new FileInputStream(fileName); properties.load(stream); stream.close(); } catch (FileNotFoundException e) { e.printStackTrace(); } catch (IOException e1) { e1.printStackTrace(); } return properties; } /** * computes the enthalpy, entropy and melting temperature with the options in String [] args. * @param args : contains the test options * @return double : melting temperature. */ public static double getMeltingTest(String [] args){ OptionManagement optionManager = new OptionManagement(); try { Environment environment = optionManager.createEnvironment(args); RegisterMethods register = new RegisterMethods(); MeltingComputationMethod calculMethod = register.getMeltingComputationMethod(environment.getOptions()); ThermoResult results = calculMethod.computesThermodynamics(); environment.setResult(results); results = calculMethod.getRegister().computeOtherMeltingCorrections(environment); environment.setResult(results); return environment.getResult().getTm(); } catch (Exception e) { OptionManagement.logError(e.getMessage(), e); } return 0.0; } /** * displays the computed and experimental melting temperature for each method or model to test. * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param solution : contains the different ion and agent concentrations * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResults(Properties properties, ArrayList methodNames, String hybridization, String solution, String nucleotides, String option){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String [] argsOption = {"-H", hybridization, "-E", solution, "-P", nucleotides, "-S", pairs.getKey().toString(), option, methodNames.get(i)}; double Tm = MainTest.getMeltingTest(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for each method or model to test with different sodium concentrations. * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResultsSodium(Properties properties, ArrayList methodNames, String hybridization, String nucleotides, String option){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); String [] coupleValues = pairs.getKey().toString().split("/"); System.out.print("\n" + coupleValues[0] + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String [] argsOption = {"-H", hybridization, "-E", "Na=" + coupleValues[1], "-P", nucleotides, "-S", coupleValues[0], option, methodNames.get(i)}; double Tm = MainTest.getMeltingTest(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for each method or model to test with different magnesium concentrations. * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResultsMagnesium(Properties properties, ArrayList methodNames, String hybridization, String nucleotides, String option){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); String [] coupleValues = pairs.getKey().toString().split("/"); System.out.print("\n" + coupleValues[0] + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String [] argsOption = {"-H", hybridization, "-E", "Tris=0.002:Mg=" + coupleValues[1], "-P", nucleotides, "-S", coupleValues[0], option, methodNames.get(i)}; double Tm = MainTest.getMeltingTest(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for each NaEq method or model to test with different magnesium concentrations. * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResultsNaEq(Properties properties, ArrayList methodNames, String hybridization, String nucleotides, String option){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); String [] coupleValues = pairs.getKey().toString().split("/"); System.out.print("\n" + coupleValues[0] + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String [] argsOption = {"-H", hybridization, "-E", "Tris=0.002:Mg=" + coupleValues[1], "-P", nucleotides, "-S", coupleValues[0], option, methodNames.get(i), "-am"}; double Tm = MainTest.getMeltingTest(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature with MELTING 4.2 approximative formula and with different magnesium concentrations. * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResultsNaEq(Properties properties, String hybridization){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); //String [] coupleValues = pairs.getKey().toString().split("/"); //System.out.print("\n" + coupleValues[0] + "\t" + pairs.getValue()); System.out.print("\n" + pairs.getKey().toString() + "\t" + pairs.getValue()); String argsOption = "-H"+hybridization + " " + "-N1"+ " " + "-S"+pairs.getKey().toString() + " " + "-x"; double Tm = MainTest.getCMeltingResult(argsOption); System.out.print("\t" + format.format(Tm)); } } /** * displays the computed and experimental melting temperature for each dangling end method or model. * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param solution : contains the different ion and agent concentrations * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResultsLongDanglingEnd(Properties properties, ArrayList methodNames, String hybridization, String solution, String nucleotides, String option){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String [] argsOption = {"-H", hybridization, "-E", solution, "-P", nucleotides, "-S", pairs.getKey().toString(), option, methodNames.get(i), "-secDE", methodNames.get(i), "-sinDE", methodNames.get(i) }; double Tm = MainTest.getMeltingTest(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for each method or model to test. * In the experimental data, the complementary sequence is given. * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param solution : contains the different ion and agent concentrations * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResultsWithComplementarySequence(Properties properties, ArrayList methodNames, String hybridization, String solution, String nucleotides, String option){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); String [] sequences = pairs.getKey().toString().split("/"); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String [] argsOption = {"-H", hybridization, "-E", solution, "-P", nucleotides, "-S", sequences[0], "-C", sequences[1], option, methodNames.get(i), "-nn"}; double Tm = MainTest.getMeltingTest(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for each method or model to test. (melting 4.3) * In the experimental data, the complementary sequence is given. * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param solution : contains the different ion and agent concentrations * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResultsInosineMelting4_3WithComplementarySequence(Properties properties, ArrayList methodNames, String hybridization, String solution, String nucleotides){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); String [] sequences = pairs.getKey().toString().split("/"); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String argsOption = "-H"+hybridization + " " + "-N"+solution + " " + "-P"+nucleotides + " " + "-S"+sequences[0] + " " + "-C"+sequences[1] + " " + "-i"+methodNames.get(i); double Tm = MainTest.getC4_3MeltingResult(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for single mismatches. (melting 4.2) * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param ion : contains the different ion concentrations * @param nucleotides : oligomer concentration */ public static void displayResultsMismatchMeltingCWithComplementarySequence(Properties properties, ArrayList methodNames, String hybridization, String ion, String nucleotides){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); String [] sequences = pairs.getKey().toString().split("/"); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String argsOption = "-H"+hybridization + " " + "-N"+ion + " " + "-P"+nucleotides + " " + "-S"+sequences[0] + " " + "-C"+sequences[1] + " " + "-M"+methodNames.get(i); double Tm = MainTest.getCMeltingResult(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for single dangling ends. (melting 4.2) * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param ion : contains the different ion concentrations * @param nucleotides : oligomer concentration */ public static void displayResultsDanglingEndMeltingC(Properties properties, ArrayList methodNames, String hybridization, String ion, String nucleotides){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); String complementary = NucleotidSequences.getInversedSequence(pairs.getKey().toString()); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String argsOption = "-H"+hybridization + " " + "-N"+ion + " " + "-P"+nucleotides + " " + "-S"+pairs.getKey().toString() + " " + "-C"+complementary + " " + "-D"+methodNames.get(i) + " " + "-F1"; double Tm = MainTest.getCMeltingResult(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for each method or model to test. * The experimental data are for self complementary sequences. * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param solution : contains the different ion and agent concentrations * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResultsSelf(Properties properties, ArrayList methodNames, String hybridization, String solution, String nucleotides, String option){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String [] argsOption = {"-H", hybridization, "-E", solution, "-P", nucleotides, "-S", pairs.getKey().toString(), option, methodNames.get(i), "-self"}; double Tm = MainTest.getMeltingTest(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * to run melting 4.2 and get the results * @param args : contains test options * @return double : computed melting temperature */ public static double getCMeltingResult(String args) { String path = "/home/compneur/Desktop/MELTING_Project/meltin_c/MELTING_SOURCE/"; File execDir = new File(path + "BIN"); try { ProcessBuilder pb = new ProcessBuilder((path + "BIN/melting4_2h-linuxi386 " + args).split(" ")); pb.directory(execDir).environment() .put("NN_PATH", path + "NNFILES"); final Process meltProcess = pb.redirectErrorStream(true).start(); BufferedReader br = new BufferedReader(new InputStreamReader( meltProcess.getInputStream())); String line = null; while ((line = br.readLine()) != null) { int ind = line.indexOf("Melting temperature"); if (ind != -1) { ind += "Melting temperature: ".length(); int endInd = line.indexOf("C", ind) - 4; String resultValue = line.substring(ind, endInd); return Double.parseDouble(resultValue); } } } catch (IOException e) { throw new RuntimeException(e); } throw new RuntimeException("No value found"); } /** * to run melting 4.3 and get the results * @param args : contains test options * @return double : computed melting temperature */ public static double getC4_3MeltingResult(String args) { String path = "/home/compneur/workspace/Melting-C/"; File execDir = new File(path + "BIN"); try { ProcessBuilder pb = new ProcessBuilder((path + "BIN/melting4_3-linuxi386 " + args).split(" ")); pb.directory(execDir).environment() .put("NN_PATH", path + "NNFILES"); final Process meltProcess = pb.redirectErrorStream(true).start(); BufferedReader br = new BufferedReader(new InputStreamReader( meltProcess.getInputStream())); String line = null; while ((line = br.readLine()) != null) { int ind = line.indexOf("Melting temperature"); if (ind != -1) { ind += "Melting temperature: ".length(); int endInd = line.indexOf("C", ind) - 4; String resultValue = line.substring(ind, endInd); return Double.parseDouble(resultValue); } } } catch (IOException e) { throw new RuntimeException(e); } throw new RuntimeException("No value found"); } /** * displays the computed and experimental melting temperature for each method or model to test. (melting 4.2) * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param ion : contains the different ion concentrations * @param nucleotides : oligomer concentration */ public static void displayResultsMeltingC(Properties properties, ArrayList methodNames, String hybridization, String ion, String nucleotides){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String argsOption = "-H"+hybridization + " " + "-N"+ion + " " + "-P"+nucleotides + " " + "-S"+pairs.getKey().toString() + " " + "-A"+methodNames.get(i); double Tm = MainTest.getCMeltingResult(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for DNA/RNA duplexes. (melting 4.2) * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param ion : contains the different ion concentrations * @param nucleotides : oligomer concentration */ public static void displayResultsDNA_RNAMeltingC(Properties properties, ArrayList methodNames, String hybridization, String ion, String nucleotides){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); String sequence = NucleotidSequences.getInversedSequence(NucleotidSequences.getComplementarySequence(pairs.getKey().toString(), "rnadna")); String complementary = NucleotidSequences.getInversedSequence(pairs.getKey().toString()); for (int i=0; i < methodNames.size(); i++){ String argsOption = "-H"+hybridization + " " + "-N"+ion + " " + "-P"+nucleotides + " " + "-S"+sequence + " " + "-C"+complementary + " " + "-A"+methodNames.get(i); double Tm = MainTest.getCMeltingResult(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for DNA/RNA duplexes. (melting 4.3) * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param ion : contains the different ion concentrations * @param nucleotides : oligomer concentration */ public static void displayResultsDNA_RNAMelting4_3(Properties properties, ArrayList methodNames, String hybridization, String ion, String nucleotides){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); String sequence = NucleotidSequences.getInversedSequence(NucleotidSequences.getComplementarySequence(pairs.getKey().toString(), "rnadna")); String complementary = NucleotidSequences.getInversedSequence(pairs.getKey().toString()); for (int i=0; i < methodNames.size(); i++){ String argsOption = "-H"+hybridization + " " + "-N"+ion + " " + "-P"+nucleotides + " " + "-S"+sequence + " " + "-C"+complementary + " " + "-A"+methodNames.get(i); double Tm = MainTest.getC4_3MeltingResult(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for each method or model to test. (melting 4.3) * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param ion : contains the different ion concentrations * @param nucleotides : oligomer concentration */ public static void displayResultsMeltingC4_3(Properties properties, ArrayList methodNames, String hybridization, String ion, String nucleotides){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String argsOption = "-H"+hybridization + " " + "-N"+ion + " " + "-P"+nucleotides + " " + "-S"+pairs.getKey().toString() + " " + "-A"+methodNames.get(i); double Tm = MainTest.getC4_3MeltingResult(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for each method or model to test. (melting 4.2) * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param solution : contains the different ion and agent concentrations * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResultsMeltingCSelfComplementary(Properties properties, ArrayList methodNames, String hybridization, String ion, String nucleotides){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String argsOption = "-H"+hybridization + " " + "-N"+ion + " " + "-P"+nucleotides + " " + "-S"+pairs.getKey().toString() + " " + "-A"+methodNames.get(i) + " " + "-F1"; double Tm = MainTest.getCMeltingResult(argsOption); System.out.print("\t" + format.format(Tm)); } } } /** * displays the computed and experimental melting temperature for each method or model to test. (melting 4.3) * @param properties : contains the experimental data. * @param methodNames : contains all the method or model to test with the experimental data. * @param hybridization : type of hybridization * @param solution : contains the different ion and agent concentrations * @param nucleotides : oligomer concentration * @param option : option name for the pattern computation method. */ public static void displayResultsMeltingC4_3SelfComplementary(Properties properties, ArrayList methodNames, String hybridization, String ion, String nucleotides){ NumberFormat format = NumberFormat.getInstance(); format.setMaximumFractionDigits(2); Iterator> entry = properties.entrySet().iterator(); while (entry.hasNext()){ Map.Entry pairs = entry.next(); System.out.print("\n" + pairs.getKey() + "\t" + pairs.getValue()); for (int i=0; i < methodNames.size(); i++){ String argsOption = "-H"+hybridization + " " + "-N"+ion + " " + "-P"+nucleotides + " " + "-S"+pairs.getKey().toString() + " " + "-A"+methodNames.get(i) + " " + "-F1"; double Tm = MainTest.getC4_3MeltingResult(argsOption); System.out.print("\t" + format.format(Tm)); } } } } MELTING5.2.0/src/examples/MainTestMeltingCPerfectMatching.java0000644000175000017500000000642612371207646023473 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different nearest neighbor parameters with Melting 4.2. */ public class MainTestMeltingCPerfectMatching { public static void main(String[] args) { ArrayList DNAmethods = new ArrayList(); DNAmethods.add("all97a.nn"); DNAmethods.add("bre86a.nn"); DNAmethods.add("san96a.nn"); DNAmethods.add("sug96a.nn"); ArrayList RNAmethods = new ArrayList(); RNAmethods.add("fre86a.nn"); RNAmethods.add("xia98a.nn"); ArrayList DNARNAmethods = new ArrayList(); DNARNAmethods.add("sug95a.nn"); Properties DNANoSelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/DNANoSelfComplementary.txt"); Properties DNASelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/DNASelfComplementary.txt"); Properties RNANoSelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/RNANoSelfComplementary.txt"); Properties RNASelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/RNASelfComplementary.txt"); Properties DNARNASequences = MainTest.loadSequencesTest("src/examples/test/DNARNADuplexes.txt"); System.out.print("\n\n melting.sequences \t TmExp \t all97a.nn \t bre86a.nn \t san96a.nn \t sug96a.nn \n"); MainTest.displayResultsMeltingC(DNANoSelfComplementarySequences, DNAmethods, "dnadna", "1", "0.0004"); System.out.print("\n\n melting.sequences \t TmExp \t all97a.nn \t bre86a.nn \t san96a.nn \t sug96a.nn \n"); MainTest.displayResultsMeltingCSelfComplementary(DNASelfComplementarySequences, DNAmethods, "dnadna", "1", "0.0001"); System.out.print("\n\n melting.sequences \t TmExp \t fre86a.nn \t xia98a.nn \n"); MainTest.displayResultsMeltingC(RNANoSelfComplementarySequences, RNAmethods, "rnarna", "1", "0.0002"); System.out.print("\n\n melting.sequences \t TmExp \t fre86a.nn \t xia98a.nn \n"); MainTest.displayResultsMeltingCSelfComplementary(RNASelfComplementarySequences, RNAmethods, "rnarna", "1", "0.0001"); System.out.print("\n\n melting.sequences \t TmExp \t sug95a.nn \n"); MainTest.displayResultsDNA_RNAMeltingC(DNARNASequences, DNARNAmethods, "rnadna", "1", "0.0001"); } } MELTING5.2.0/src/examples/MainTestInosineMelting4_3.java0000644000175000017500000000177512371207646022241 0ustar marinemarinepackage examples; import java.util.ArrayList; import java.util.Properties; public class MainTestInosineMelting4_3 { public static void main(String[] args) { ArrayList DNAInosineMethods = new ArrayList(); DNAInosineMethods.add("san05a.nn"); Properties DNAInosineSequences = MainTest.loadSequencesTest("src/examples/test/DNAInosineSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t san05a.nn \n"); MainTest.displayResultsInosineMelting4_3WithComplementarySequence(DNAInosineSequences, DNAInosineMethods, "dnadna", "1", "0.0001"); ArrayList RNAInosineMethods = new ArrayList(); RNAInosineMethods.add("bre07a.nn"); Properties RNAInosineSequences = MainTest.loadSequencesTest("src/examples/test/RNAInosineSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t bre07a.nn \n"); MainTest.displayResultsInosineMelting4_3WithComplementarySequence(RNAInosineSequences, RNAInosineMethods, "rnarna", "1", "0.0001"); } } MELTING5.2.0/src/examples/MainTestApproximativeMode.java0000644000175000017500000000641312371207646022436 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different approximative methods. */ public class MainTestApproximativeMode { public static void main(String[] args) { ArrayList DNAmethods = new ArrayList(); DNAmethods.add("ahs01"); DNAmethods.add("che93"); DNAmethods.add("che93corr"); DNAmethods.add("schdot"); DNAmethods.add("owe69"); DNAmethods.add("san98"); DNAmethods.add("wetdna91"); ArrayList RNAmethods = new ArrayList(); RNAmethods.add("wetrna91"); ArrayList DNARNAmethods = new ArrayList(); DNARNAmethods.add("wetdnarna91"); Properties DNANoSelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/DNANoSelfComplementary.txt"); Properties DNASelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/DNASelfComplementary.txt"); Properties RNANoSelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/RNANoSelfComplementary.txt"); Properties RNASelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/RNASelfComplementary.txt"); Properties DNARNASequences = MainTest.loadSequencesTest("src/examples/test/DNARNADuplexes.txt"); System.out.print("\n\n melting.sequences \t TmExp \t ahs01 \t che93 \t che93corr \t shdot \t ow69 \t san98 \t wetdna91 \n"); MainTest.displayResults(DNANoSelfComplementarySequences, DNAmethods, "dnadna", "Na=1", "0.0004", "-am"); System.out.print("\n\n melting.sequences \t TmExp \t ahs01 \t che93 \t che93corr \t shdot \t ow69 \t san98 \t wetdna91 \n"); MainTest.displayResults(DNASelfComplementarySequences, DNAmethods, "dnadna", "Na=1", "0.0001", "-am"); System.out.print("\n\n melting.sequences \t TmExp \t wetrna91 \n"); MainTest.displayResults(RNANoSelfComplementarySequences, RNAmethods, "rnarna", "Na=1", "0.0002", "-am"); System.out.print("\n\n melting.sequences \t TmExp \t wetrna91 \n"); MainTest.displayResults(RNASelfComplementarySequences, RNAmethods, "rnarna", "Na=1", "0.0001", "-am"); System.out.print("\n\n melting.sequences \t TmExp \t wetrna91 \n"); MainTest.displayResults(DNARNASequences, DNARNAmethods, "rnadna", "Na=1", "0.0001", "-am"); } } MELTING5.2.0/src/examples/MainTestNaEqMethods.java0000644000175000017500000000124412371207646021146 0ustar marinemarinepackage examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the sodium equivalent formulas with DNA sequences. */ public class MainTestNaEqMethods { public static void main(String[] args) { ArrayList NaEqMethods = new ArrayList(); NaEqMethods.add("ahs01"); NaEqMethods.add("mit96"); NaEqMethods.add("pey00"); Properties DNASequences = MainTest.loadSequencesTest("src/examples/test/DNAMagnesiumTestValues.txt"); System.out.print("\n\n melting.sequences \t TmExp \t ahs01 \t mit96 \t pey00 \n"); MainTest.displayResultsNaEq(DNASequences, NaEqMethods, "dnadna", "0.000002", "-naeq"); } } MELTING5.2.0/src/examples/MainTestApproximativeModeMeltingC.java0000644000175000017500000000154612371207646024063 0ustar marinemarinepackage examples; import java.util.Properties; /** * This class exists to test the formulas approximations of MELTING 4.2 with DNA sequences. */ public class MainTestApproximativeModeMeltingC { public static void main(String[] args) { //Properties DNASequences = MainTest.loadSequencesTest("src/examples/test/DNAMagnesiumTestValues.txt"); //System.out.print("\n\n melting.sequences \t TmExp \t wet91 \n"); //MainTest.displayResultsNaEq(DNASequences, "dnadna"); Properties DNANoSelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/DNANoSelfComplementary.txt"); //Properties DNASelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/DNASelfComplementary.txt"); System.out.print("\n\n melting.sequences \t TmExp \t wet91 \n"); MainTest.displayResultsNaEq(DNANoSelfComplementarySequences, "dnadna"); } } MELTING5.2.0/src/examples/MainTestTandemLockedAcidNucleic.java0000644000175000017500000000337012371207646023416 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different tandem locked nucleic acid methods. */ public class MainTestTandemLockedAcidNucleic { public static void main(String[] args) { ArrayList lockedAcidNucleicMethods = new ArrayList(); lockedAcidNucleicMethods.add("owc11"); Properties lockedAcidNucleicSequences = MainTest.loadSequencesTest("src/examples/test/tandemLockedAcidNucleicSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t owc11 \n"); MainTest.displayResultsWithComplementarySequence(lockedAcidNucleicSequences, lockedAcidNucleicMethods, "dnadna", "Na=1", "0.000002", "-tanLck"); } } MELTING5.2.0/src/examples/test/0000755000175000017500000000000012371207646015444 5ustar marinemarineMELTING5.2.0/src/examples/test/DNASingleMismatchesSequences.txt0000644000175000017500000000345712371207646023654 0ustar marinemarine# Allawi and SantaLucia (1997). Biochemistry 36: 10581-10594. # Allawi and SantaLucia (1998). Biochemistry 37: 2170-2179. # Allawi and SantaLucia (1998). Nuc Acids Res 26: 2694-2701. # Allawi and SantaLucia (1998). Biochemistry 37: 9435-9444. # Peyret et al. (1999). Biochemistry 38: 3468-3477. # 0.0004M oligomer concentration, 1M NaCl, 10mM sodium cacodylate, 0.5mM Na2EDTA, ph=7. CGTGTCTCC/GCACGGAGG=50.0 GGACGCTCG/CCTGTGAGC=51.3 GGACTCTCG/CCTGGGAGC=47.0 GGACTGACG/CCTGGCTGC=51.3 GGAGTCACG/CCTCGGTGC=52.5 CATGAGGCTAC/GTACTTCGATG=50.8 CATGTGACTAC/GTACATTGATG=47.1 GATCATTGTAC/CTAGTGACATG=47.2 GATCTGTGTAC/CTAGATACATG=46.7 GTACCGTCATG/CATCGTAGTAC=54.7 GTAGTGACATG/CATCATTGTAC=47.2 CCATGCGTAACG/GGTATGCGTTGC=52.2 CAAAAAAAG/GTTTGTTTC=23.9 CAAAGAAAG/GTTTATTTC=28.6 GGACACTCG/CCTGGGAGC=52.0 GGACAGACG/CCTGGCTGC=48.6 GGACGCTCG/CCTGAGAGC=47.7 GGACGGACG/CCTGACTGC=47.4 GGAGGCACG/CCTCAGTGC=55.9 CATGAAGCTAC/GTACTGCGATG=49.6 CATGAGGCTAC/GTACTACGATG=53.4 CATGTAACTAC/GTACAGTGATG=44.9 GATCAATGTAC/CTAGTGACATG=48.5 GATCTATGTAC/CTAGAGACATG=47.1 GATCTGTGTAC/CTAGAAACATG=43.0 CCATCGCTACC/GGTAGAGATGG=53.7 CCATTGCTACC/GGTAAAGATGG=49.0 CCGACTCTAGCG/GGCGGAGAGCGC=60.0 CGCAAGAGACGG/GCGGTCTCGGCC=59.1 CGTGGACCAACC/GCAACTGGGTGG=48.0 GAGAACCTGCAG/CTCGTGGAAGTC=46.3 CAAACAAAG/GTTTTTTTC=23.6 CAAATAAAG/GTTTCTTTC=22.2 CGTCCGTCC/GCAGTCAGG=42.6 CGTGCCTCC/GCACTGAGG=42.9 GGACCTCG/CCTGTAGC=40.2 GGACCGACG/CCTGTCTGC=42.0 GGAGCCACG/CCTCTGTGC=41.9 CACAGCAGGTC/GTGTCTTCCAG=47.3 CGCCAGAGCCGG/GCGTTCTCTGCC=44.0 CGCTAGAGTCGG/GCGCTCTCCGCC=42.0 CAACTTGATATTAATA/GTTGAACTCTAATTAT=50.2 CAAAAAAAG/GTTTATTTC=21.3 GGACAGCAGCAGAGG/CCTGACGACGACTCC=51.0 CAAACAAAG/GTTTCTTTC=20.5 GTAGCCTCATG/CATCGCAGTAC=43.4 CAAAGAAAG/GTTTGTTTC=30.3 GCTATGTATCC/CGATAGATAGG=47.6 CAAATAAAG/GTTTTTTTC=23.1 GGCTGAGATCGC/CCGTCTCTTGCG=53.2 CAAAAAAAG/GTTTCTTTC=14.9 CAACTTGATATTAATA/GTTGAACCATAATTAT=47.7MELTING5.2.0/src/examples/test/RNAInternalLoopSequences.txt0000644000175000017500000000174412371207646023036 0ustar marinemarine#Brent M Znosko et al (2007). Biochemistry 46: 14715-14724. # 0.0001M oligomer concentration, 1.0 M NaCl, 10 mM sodium cacodylate, and 0.5 mM Na EDTA, pH 7.0 UGACA-CUCA/ACUGAAGAGU=38.4 UGACA-CUCA/ACUGAAGAGU=36.4 GACUA-GCUG/CUGGGGUGAC=34.9 GACGA-ACUG/CUGCCAUGAC=38.1 GACGU-UCUG/CUGCUCAGAC=38.0 GGCGA-CGCC/CCGUGCGCGG=70.3 GACCG-CCUG/CUGGAAGGAC=49.9 UGACG-CUCA/ACUGAAGAGU=41.0 GACCA-ACUG/CUGGAAUGAC=40.4 GACAC-GCUG/CUGUAUCGAC=37.3 GACAA-GCUG/CUGUAGUGAC=36.5 UGACC-CUCA/ACUGAUGAGU=37.4 GGCCC-CGCC/CCGGAUGCGG=55.4 GACCA-GCUG/CUGGGGUGAC=47.3 GACAG-CCUG/CUGUAAGGAC=42.9 GACCG-CCUG/CUGGGAGGAC=53.6 UGACG-CUCA/ACUGGAGAGU=45.5 GACUA-GCUG/CUGAAGCGAC=44.8 GACCA-ACUG/CUGGAGUGAC=50.9 GACCU-CCUG/CUGGUUGGAC=55.5 UGACU-CUCA/ACUGUUGAGU=43.3 AGGCU-CGGA/UCCGUUGCCU=53.3 GACCA-CCUG/CUGGAGGGAC=53.2 UGACA-CUCA/ACUGAGGAGU=45.8 GACCA-GCUG/CUGGAGCGAC=51.9 GACCA-GCUG/CUGGAGUGAC=50.2 GACUA-UCUG/CUGAAGAGAC=37.0 GACCU-GCUG/CUGGUUUGAC=44.6 GACUA-ACUG/CUGAAAUGAC=32.2 GACGA-CCUG/CUGCCGGGAC=57.4 GACCA-GCUG/CUGGGGCGAC=50.5 MELTING5.2.0/src/examples/test/DNARNADuplexes.txt0000644000175000017500000000205512371207646020664 0ustar marinemarine# Sugimoto et al. (1995). Biochemistry 34 : 11211-11216 # 0.0001 M oligomer concentration, 1M NaCl, 10mM Na2HPO4, 1mM Na2EDTA, ph=7. # RNA sequences, hybridization = rnadna. AGCCG=30.8 CGGCU=26.1 GGUGG=28.0 ACCGCA=36.1 CAAUCG=16.9 CACGGC=39.5 CGAUUG=14.1 CGGUGC=40.1 CGUGCC=35.3 GCACCG=34.8 GGCACG=41.5 AAUACCG=26.6 ACGUAUG=29.6 AGCUUCA=26.2 CACGGCU=48.6 CAUACGU=24.5 GGACUUA=25.9 UAAGUCC=29.4 UGAAGCU=36.5 AAAAAAAA=22.1 AAGCGUAG=43.1 AAUCCAGU=34.5 AAUGUCGC=39.9 ACCUAGUC=39.2 ACGACCUC=48.9 ACUGGAUU=40.9 AGCGUAAG=41.1 AGUCCUGA=37.9 CAACAGCA=44.8 CACGGCUC=50.5 CGCUGUAA=40.2 CUACGCUU=38.9 CUAGUGGA=45.1 CUCACGGC=51.0 CUGAGUCC=43.4 CUUACGCU=36.2 GACUAGGU=45.9 GACCCGUG=51.4 GAGGUCGU=48.9 GCCAGUUA=40.0 GCCGUGAG=51.4 GCGACAUU=43.9 UAACUGGC=47.7 UCCACUAG=38.6 UGCUGUUG=38.3 UGUUCGAC=41.3 UUACAGCG=39.5 UUGGCACC=49.8 AUAACUGGC=48.7 AUCUAUCCG=38.4 CAACAGCAA=47.8 CAACAGCAU=48.1 CGCUGUUAC=44.2 CGCUGUUAG=44.0 CUAACAGCG=48.1 GCCAGUUAA=42.7 GUAACAGCG=47.8 UUAACUGGC=48.3 ACGUAUUAUGC=45.6 GCAUAAUACGU=48.4 AAUGGAUUACAA=50.2 AUUGGAUACAAA=51.9 GUCAGGAAUCUG=57.4 UUGUAAUCCAUU=45.4MELTING5.2.0/src/examples/test/DNASingleDanglingEndSequences.txt0000644000175000017500000000116212371207646023720 0ustar marinemarine# Bommarito et al. (2000). Nuc Acids Res 28: 1929-1934 # 0.0001M oligomer concentration, 1M NaCl AAGAGCTCT-=54.6 ACGATATCG-=52.8 AGTAGCTAC-=50.5 ATGAGCTCA-=54.8 CAGATATCT-=38.4 CCGATATCG-=48.8 CGTAGCTAC-=47.9 CTTAGCTAA-=36.0 GATAGCTAT-=41.6 GCGATATCG-=50.9 GGTAGCTAC-=50.3 GTGAGCTCA-=43.6 CTTAGCTAA-=28.1 TACAGCTGT-=56.2 TCGATATCG-=49.9 TGTAGCTAC-=50.4 TTCAGCTGA-=51.0 -AGAGCTCTA=51.7 -CGATATCGA=54.8 -GTAGCTACA=49.7 -TGAGCTCAA=51.5 -ATAGCTATC=36.7 -CGATATCGC=47.2 -GTAGCTACC=48.1 -TCAGCTGAC=48.5 -ATAGCTATG=40.6 -CGATATCGG=48.3 -GTAGCTACG=44.4 -TTAGCTAAG=35.7 -ATAGCTATT=37.6 -CGATATCGT=48.2 -GTAGCTACT=46.5 -TTAGCTAAT=33.7 MELTING5.2.0/src/examples/test/hydroxyadenineSequences.txt0000644000175000017500000000066712371207646023124 0ustar marinemarine# Sugimoto et al.(2001). Nucleic acids research 29 : 3289-3296 # 0.0001M oligomer concentration, 1 M NaCl, 10 mM Na2PO4, 1 mM Na2EDTA. GGAATATA*AGCTGGT/CCTTATAATCGACCA=54.9 GGAATATA*AGCTGGT/CCTTATAGTCGACCA=62.2 GGAATATA*AGCTGGT/CCTTATACTCGACCA=63.8 GGAATATA*AGCTGGT/CCTTATATTCGACCA=60.5 AGAAATGA*CACGGTG/TCTTTACAGTGCCAC=61.5 AGAAATGA*CACGGTG/TCTTTACGGTGCCAC=70.4 AGAAATGA*CACGGTG/TCTTTACCGTGCCAC=68.1 AGAAATGA*CACGGTG/TCTTTACTGTGCCAC=71.7MELTING5.2.0/src/examples/test/RNASelfComplementary.txt0000644000175000017500000000105512371207646022200 0ustar marinemarine# Xia et al (1998) Biochemistry 37: 14719-14735 # 0.0001 M oligomer concentration, 1M NaCl, ph=7. CCGG=27.2 CGCG=19.3 GCGC=26.6 ACCGGU=53.9 AGCGCU=52.0 AGGCCU=55.3 CACGUG=42.8 CAGCUG=43.1 CCAUGG=46.4 CCGCGG=59.8 CCUAGG=50.0 CGCGCG=57.8 CGGCCG=63.2 CUGCAG=45.3 GACGUC=46.2 GAGCUC=48.7 GCAUGC=45.7 GCCGGC=67.2 GCGCGC=62.1 GCUAGC=49.3 AACUAGUU=45.7 AAUGCAUU=45.0 ACUAUAGU=44.0 ACUUAAGU=40.3 AGAUAUCU=41.4 AGUUAACU=41.1 AUACGUAU=42.0 AUCUAGAU=45.1 AUGCGCAU=60.3 AUGUACAU=41.7 CAUGCAU=54.9 GAACGUUC=52.3 GAUAUAUC=39.1 GAUGCAUC=57.2 GUAUAUAC=38.3 GUCUAGAC=56.2MELTING5.2.0/src/examples/test/DNASodiumTestValues.txt0000644000175000017500000002317212371207646022015 0ustar marinemarine# Richard Owczarzy, Yong You, Bernardo G. Moreira, Jeffrey A.Manthey, Lingyan Huang, Mark A. Behlke and Joseph * A.Walder, "Effects of sodium ions on DNA duplex oligomers: Improved predictions of melting temperatures", Biochemistry, 2004, 43, 3537-3554. # 0.000002 M oligomer concentration ATCAATCATA/0.069=21.3 ATCAATCATA/0.119=24.5 ATCAATCATA/0.220=27.9 ATCAATCATA/0.621=32.4 ATCAATCATA/1=33.6 TTGTAGTCAT/0.069=24.7 TTGTAGTCAT/0.119=28.2 TTGTAGTCAT/0.220=31.2 TTGTAGTCAT/0.621=34.8 TTGTAGTCAT/1=36.0 GAAATGAAAG/0.069=22.1 GAAATGAAAG/0.119=25.3 GAAATGAAAG/0.220=29.1 GAAATGAAAG/0.621=33.1 GAAATGAAAG/1=34.4 CCAACTTCTT/0.069=29.0 CCAACTTCTT/0.119=32.1 CCAACTTCTT/0.220=35.9 CCAACTTCTT/0.621=39.6 CCAACTTCTT/1=40.6 ATCGTCTGGA/0.069=33.8 ATCGTCTGGA/0.119=37.4 ATCGTCTGGA/0.220=40.5 ATCGTCTGGA/0.621=44.5 ATCGTCTGGA/1=44.9 AGCGTAAGTC/0.069=27.4 AGCGTAAGTC/0.119=31.2 AGCGTAAGTC/0.220=34.6 AGCGTAAGTC/0.621=39.5 AGCGTAAGTC/1=40.3 CGATCTGCGA/0.069=39.2 CGATCTGCGA/0.119=42.3 CGATCTGCGA/0.220=45.6 CGATCTGCGA/0.621=48.4 CGATCTGCGA/1=49.1 TGGCGAGCAC/0.069=44.4 TGGCGAGCAC/0.119=47.8 TGGCGAGCAC/0.220=51.3 TGGCGAGCAC/0.621=55.0 TGGCGAGCAC/1=55.3 GATGCGCTCG/0.069=44.2 GATGCGCTCG/0.119=47.0 GATGCGCTCG/0.220=50.1 GATGCGCTCG/0.621=53.6 GATGCGCTCG/1=53.5 GGGACCGCCT/0.069=46.7 GGGACCGCCT/0.119=50.3 GGGACCGCCT/0.220=53.1 GGGACCGCCT/0.621=56.5 GGGACCGCCT/1=57.0 CGTACACATGC/0.069=40.4 CGTACACATGC/0.119=43.5 CGTACACATGC/0.220=46.1 CGTACACATGC/0.621=49.6 CGTACACATGC/1=49.9 CCATTGCTACC/0.069=38.0 CCATTGCTACC/0.119=41.7 CCATTGCTACC/0.220=44.5 CCATTGCTACC/0.621=47.9 CCATTGCTACC/1=48.9 TACTAACATTAACTA/0.069=35.3 TACTAACATTAACTA/0.119=40.4 TACTAACATTAACTA/0.220=44.1 TACTAACATTAACTA/0.621=49.3 TACTAACATTAACTA/1=51.1 ATACTTACTGATTAG/0.069=38.1 ATACTTACTGATTAG/0.119=41.4 ATACTTACTGATTAG/0.220=45.0 ATACTTACTGATTAG/0.621=49.9 ATACTTACTGATTAG/1=51.5 GTACACTGTCTTATA/0.069=41.0 GTACACTGTCTTATA/0.119=44.8 GTACACTGTCTTATA/0.220=48.3 GTACACTGTCTTATA/0.621=52.9 GTACACTGTCTTATA/1=54.8 GTATGAGAGACTTTA/0.069=39.9 GTATGAGAGACTTTA/0.119=44.2 GTATGAGAGACTTTA/0.220=47.9 GTATGAGAGACTTTA/0.621=53.3 GTATGAGAGACTTTA/1=55.4 TTCTACCTATGTGAT/0.069=40.6 TTCTACCTATGTGAT/0.119=44.6 TTCTACCTATGTGAT/0.220=48.1 TTCTACCTATGTGAT/0.621=52.3 TTCTACCTATGTGAT/1=53.7 AGTAGTAATCACACC/0.069=44.3 AGTAGTAATCACACC/0.119=47.8 AGTAGTAATCACACC/0.220=51.6 AGTAGTAATCACACC/0.621=56.2 AGTAGTAATCACACC/1=57.1 ATCGTCTCGGTATAA/0.069=45.5 ATCGTCTCGGTATAA/0.119=49.4 ATCGTCTCGGTATAA/0.220=52.9 ATCGTCTCGGTATAA/0.621=57.4 ATCGTCTCGGTATAA/1=58.6 ACGACAGGTTTACCA/0.069=47.8 ACGACAGGTTTACCA/0.119=51.2 ACGACAGGTTTACCA/0.220=55.5 ACGACAGGTTTACCA/0.621=59.8 ACGACAGGTTTACCA/1=61.3 CTTTCATGTCCGCAT/0.069=49.9 CTTTCATGTCCGCAT/0.119=53.9 CTTTCATGTCCGCAT/0.220=57.1 CTTTCATGTCCGCAT/0.621=61.4 CTTTCATGTCCGCAT/1=62.8 TGGATGTGTGAACAC/0.069=46.5 TGGATGTGTGAACAC/0.119=51.6 TGGATGTGTGAACAC/0.220=54.6 TGGATGTGTGAACAC/0.621=59.1 TGGATGTGTGAACAC/1=60.4 ACCCCGCAATACATG/0.069=51.3 ACCCCGCAATACATG/0.119=55.2 ACCCCGCAATACATG/0.220=58.5 ACCCCGCAATACATG/0.621=62.4 ACCCCGCAATACATG/1=62.9 GCAGTGGATGTGAGA/0.069=51.2 GCAGTGGATGTGAGA/0.119=54.8 GCAGTGGATGTGAGA/0.220=58.0 GCAGTGGATGTGAGA/0.621=61.7 GCAGTGGATGTGAGA/1=63.3 GGTCCTTACTTGGTG/0.069=47.8 GGTCCTTACTTGGTG/0.119=51.6 GGTCCTTACTTGGTG/0.220=55.1 GGTCCTTACTTGGTG/0.621=59.1 GGTCCTTACTTGGTG/1=60.3 CGCCTCATGCTCATC/0.069=52.8 CGCCTCATGCTCATC/0.119=56.7 CGCCTCATGCTCATC/0.220=60.1 CGCCTCATGCTCATC/0.621=63.6 CGCCTCATGCTCATC/1=65.8 AAATAGCCGGGCCGC/0.069=59.0 AAATAGCCGGGCCGC/0.119=62.2 AAATAGCCGGGCCGC/0.220=65.3 AAATAGCCGGGCCGC/0.621=69.0 AAATAGCCGGGCCGC/1=70.4 CCAGCCAGTCTCTCC/0.069=54.1 CCAGCCAGTCTCTCC/0.119=58.0 CCAGCCAGTCTCTCC/0.220=61.5 CCAGCCAGTCTCTCC/0.621=65.1 CCAGCCAGTCTCTCC/1=66.7 GACGACAAGACCGCG/0.069=57.9 GACGACAAGACCGCG/0.119=61.5 GACGACAAGACCGCG/0.220=64.4 GACGACAAGACCGCG/0.621=67.6 GACGACAAGACCGCG/1=68.6 CAGCCTCGTCGCAGC/0.069=60.8 CAGCCTCGTCGCAGC/0.119=64.1 CAGCCTCGTCGCAGC/0.220=67.4 CAGCCTCGTCGCAGC/0.621=70.1 CAGCCTCGTCGCAGC/1=72.0 CTCGCGGTCGAAGCG/0.069=61.5 CTCGCGGTCGAAGCG/0.119=64.6 CTCGCGGTCGAAGCG/0.220=67.1 CTCGCGGTCGAAGCG/0.621=70.0 CTCGCGGTCGAAGCG/1=70.7 GCGTCGGTCCGGGCT/0.069=64.9 GCGTCGGTCCGGGCT/0.119=67.7 GCGTCGGTCCGGGCT/0.220=70.5 GCGTCGGTCCGGGCT/0.621=73.9 GCGTCGGTCCGGGCT/1=74.1 TATGTATATTTTGTAATCAG/0.069=44.4 TATGTATATTTTGTAATCAG/0.119=47.7 TATGTATATTTTGTAATCAG/0.220=52.6 TATGTATATTTTGTAATCAG/0.621=57.6 TATGTATATTTTGTAATCAG/1=61.2 TTCAAGTTAAACATTCTATC/0.069=45.7 TTCAAGTTAAACATTCTATC/0.119=49.5 TTCAAGTTAAACATTCTATC/0.220=53.9 TTCAAGTTAAACATTCTATC/0.621=59.4 TTCAAGTTAAACATTCTATC/1=61.5 TGATTCTACCTATGTGATTT/0.069=49.1 TGATTCTACCTATGTGATTT/0.119=53.5 TGATTCTACCTATGTGATTT/0.220=57.4 TGATTCTACCTATGTGATTT/0.621=62.3 TGATTCTACCTATGTGATTT/1=64.4 GAGATTGTTTCCCTTTCAAA/0.069=49.3 GAGATTGTTTCCCTTTCAAA/0.119=52.8 GAGATTGTTTCCCTTTCAAA/0.220=57.6 GAGATTGTTTCCCTTTCAAA/0.621=62.6 GAGATTGTTTCCCTTTCAAA/1=65.3 ATGCAATGCTACATATTCGC/0.069=55.2 ATGCAATGCTACATATTCGC/0.119=59.5 ATGCAATGCTACATATTCGC/0.220=62.9 ATGCAATGCTACATATTCGC/0.621=67.0 ATGCAATGCTACATATTCGC/1=68.9 CCACTATACCATCTATGTAC/0.069=51.1 CCACTATACCATCTATGTAC/0.119=54.6 CCACTATACCATCTATGTAC/0.220=58.4 CCACTATACCATCTATGTAC/0.621=62.2 CCACTATACCATCTATGTAC/1=64.4 CCATCATTGTGTCTACCTCA/0.069=55.6 CCATCATTGTGTCTACCTCA/0.119=59.5 CCATCATTGTGTCTACCTCA/0.220=63.1 CCATCATTGTGTCTACCTCA/0.621=67.3 CCATCATTGTGTCTACCTCA/1=68.5 CGGGACCAACTAAAGGAAAT/0.069=53.7 CGGGACCAACTAAAGGAAAT/0.119=57.7 CGGGACCAACTAAAGGAAAT/0.220=61.7 CGGGACCAACTAAAGGAAAT/0.621=66.7 CGGGACCAACTAAAGGAAAT/1=68.5 TAGTGGCGATTAGATTCTGC/0.069=57.0 TAGTGGCGATTAGATTCTGC/0.119=60.6 TAGTGGCGATTAGATTCTGC/0.220=64.8 TAGTGGCGATTAGATTCTGC/0.621=69.1 TAGTGGCGATTAGATTCTGC/1=71.2 AGCTGCAGTGGATGTGAGAA/0.069=59.7 AGCTGCAGTGGATGTGAGAA/0.119=63.5 AGCTGCAGTGGATGTGAGAA/0.220=67.6 AGCTGCAGTGGATGTGAGAA/0.621=71.3 AGCTGCAGTGGATGTGAGAA/1=73.1 TACTTCCAGTGCTCAGCGTA/0.069=60.3 TACTTCCAGTGCTCAGCGTA/0.119=64.4 TACTTCCAGTGCTCAGCGTA/0.220=67.7 TACTTCCAGTGCTCAGCGTA/0.621=71.6 TACTTCCAGTGCTCAGCGTA/1=73.6 CAGTGAGACAGCAATGGTCG/0.069=59.8 CAGTGAGACAGCAATGGTCG/0.119=63.5 CAGTGAGACAGCAATGGTCG/0.220=67.0 CAGTGAGACAGCAATGGTCG/0.621=71.1 CAGTGAGACAGCAATGGTCG/1=72.5 CGAGCTTATCCCTATCCCTC/0.069=56.0 CGAGCTTATCCCTATCCCTC/0.119=60.2 CGAGCTTATCCCTATCCCTC/0.220=64.1 CGAGCTTATCCCTATCCCTC/0.621=68.5 CGAGCTTATCCCTATCCCTC/1=70.3 CGTACTAGCGTTGGTCATGG/0.069=59.6 CGTACTAGCGTTGGTCATGG/0.119=63.1 CGTACTAGCGTTGGTCATGG/0.220=66.6 CGTACTAGCGTTGGTCATGG/0.621=70.5 CGTACTAGCGTTGGTCATGG/1=71.1 AAGGCGAGTCAGGCTCAGTG/0.069=64.5 AAGGCGAGTCAGGCTCAGTG/0.119=67.7 AAGGCGAGTCAGGCTCAGTG/0.220=71.4 AAGGCGAGTCAGGCTCAGTG/0.621=75.1 AAGGCGAGTCAGGCTCAGTG/1=76.3 ACCGACGACGCTGATCCGAT/0.069=66.0 ACCGACGACGCTGATCCGAT/0.119=69.1 ACCGACGACGCTGATCCGAT/0.220=72.6 ACCGACGACGCTGATCCGAT/0.621=76.8 ACCGACGACGCTGATCCGAT/1=77.3 AGCAGTCCGCCACACCCTGA/0.069=66.5 AGCAGTCCGCCACACCCTGA/0.119=69.9 AGCAGTCCGCCACACCCTGA/0.220=74.0 AGCAGTCCGCCACACCCTGA/0.621=76.9 AGCAGTCCGCCACACCCTGA/1=78.5 CAGCCTCGTTCGCACAGCCC/0.069=67.2 CAGCCTCGTTCGCACAGCCC/0.119=70.7 CAGCCTCGTTCGCACAGCCC/0.220=74.0 CAGCCTCGTTCGCACAGCCC/0.621=77.7 CAGCCTCGTTCGCACAGCCC/1=78.1 GTGGTGGGCCGTGCGCTCTG/0.069=69.2 GTGGTGGGCCGTGCGCTCTG/0.119=72.7 GTGGTGGGCCGTGCGCTCTG/0.220=76.2 GTGGTGGGCCGTGCGCTCTG/0.621=79.6 GTGGTGGGCCGTGCGCTCTG/1=81.0 GTCCACGCCCGGTGCGACGG/0.069=70.9 GTCCACGCCCGGTGCGACGG/0.119=73.9 GTCCACGCCCGGTGCGACGG/0.220=77.3 GTCCACGCCCGGTGCGACGG/0.621=79.8 GTCCACGCCCGGTGCGACGG/1=81.1 GATATAGCAAAATTCTAAGTTAATA/0.069=49.1 GATATAGCAAAATTCTAAGTTAATA/0.119=53.5 GATATAGCAAAATTCTAAGTTAATA/0.220=57.7 GATATAGCAAAATTCTAAGTTAATA/0.621=63.3 GATATAGCAAAATTCTAAGTTAATA/1=66.1 ATAACTTTACGTGTGTGACCTATTA/0.069=56.6 ATAACTTTACGTGTGTGACCTATTA/0.119=60.7 ATAACTTTACGTGTGTGACCTATTA/0.220=64.7 ATAACTTTACGTGTGTGACCTATTA/0.621=69.6 ATAACTTTACGTGTGTGACCTATTA/1=71.8 GTTCTATACTCTTGAAGTTGATTAC/0.069=52.7 GTTCTATACTCTTGAAGTTGATTAC/0.119=56.1 GTTCTATACTCTTGAAGTTGATTAC/0.220=60.6 GTTCTATACTCTTGAAGTTGATTAC/0.621=66.1 GTTCTATACTCTTGAAGTTGATTAC/1=67.7 CCCTGCACTTTAACTGAATTGTTTA/0.069=57.4 CCCTGCACTTTAACTGAATTGTTTA/0.119=61.4 CCCTGCACTTTAACTGAATTGTTTA/0.220=65.6 CCCTGCACTTTAACTGAATTGTTTA/0.621=70.1 CCCTGCACTTTAACTGAATTGTTTA/1=72.5 TAACCATACTGAATACCTTTTGACG/0.069=56.5 TAACCATACTGAATACCTTTTGACG/0.119=60.2 TAACCATACTGAATACCTTTTGACG/0.220=64.3 TAACCATACTGAATACCTTTTGACG/0.621=68.9 TAACCATACTGAATACCTTTTGACG/1=71.3 TCCACACGGTAGTAAAATTAGGCTT/0.069=59.3 TCCACACGGTAGTAAAATTAGGCTT/0.119=63.1 TCCACACGGTAGTAAAATTAGGCTT/0.220=67.3 TCCACACGGTAGTAAAATTAGGCTT/0.621=71.8 TCCACACGGTAGTAAAATTAGGCTT/1=73.8 TTCCAAAAGGAGTTATGAGTTGCGA/0.069=59.1 TTCCAAAAGGAGTTATGAGTTGCGA/0.119=63.0 TTCCAAAAGGAGTTATGAGTTGCGA/0.220=67.2 TTCCAAAAGGAGTTATGAGTTGCGA/0.621=71.6 TTCCAAAAGGAGTTATGAGTTGCGA/1=73.8 AATATCTCTCATGCGCCAAGCTACA/0.069=62.1 AATATCTCTCATGCGCCAAGCTACA/0.119=65.7 AATATCTCTCATGCGCCAAGCTACA/0.220=70.3 AATATCTCTCATGCGCCAAGCTACA/0.621=75.1 AATATCTCTCATGCGCCAAGCTACA/1=76.5 TAGTATATCGCAGCATCATACAGGC/0.069=61.2 TAGTATATCGCAGCATCATACAGGC/0.119=64.7 TAGTATATCGCAGCATCATACAGGC/0.220=69.1 TAGTATATCGCAGCATCATACAGGC/0.621=72.8 TAGTATATCGCAGCATCATACAGGC/1=75.0 TGGATTCTACTCAACCTTAGTCTGG/0.069=59.0 TGGATTCTACTCAACCTTAGTCTGG/0.119=63.1 TGGATTCTACTCAACCTTAGTCTGG/0.220=67.1 TGGATTCTACTCAACCTTAGTCTGG/0.621=71.3 TGGATTCTACTCAACCTTAGTCTGG/1=73.6 CGGAATCCATGTTACTTCGGCTATC/0.069=60.9 CGGAATCCATGTTACTTCGGCTATC/0.119=64.7 CGGAATCCATGTTACTTCGGCTATC/0.220=68.7 CGGAATCCATGTTACTTCGGCTATC/0.621=73.3 CGGAATCCATGTTACTTCGGCTATC/1=74.8 CTGGTCTGGATCTGAGAACTTCAGG/0.069=62.1 CTGGTCTGGATCTGAGAACTTCAGG/0.119=65.8 CTGGTCTGGATCTGAGAACTTCAGG/0.220=69.6 CTGGTCTGGATCTGAGAACTTCAGG/0.621=74.2 CTGGTCTGGATCTGAGAACTTCAGG/1=75.6 ACAGCGAATGGACCTACGTGGCCTT/0.069=68.1 ACAGCGAATGGACCTACGTGGCCTT/0.119=72.1 ACAGCGAATGGACCTACGTGGCCTT/0.220=76.0 ACAGCGAATGGACCTACGTGGCCTT/0.621=79.4 ACAGCGAATGGACCTACGTGGCCTT/1=81.0 AGCAAGTCGAGCAGGGCCTACGTTT/0.069=68.3 AGCAAGTCGAGCAGGGCCTACGTTT/0.119=72.6 AGCAAGTCGAGCAGGGCCTACGTTT/0.220=76.3 AGCAAGTCGAGCAGGGCCTACGTTT/0.621=80.0 AGCAAGTCGAGCAGGGCCTACGTTT/1=81.5 MELTING5.2.0/src/examples/test/DNARNASingleMismatchesSequences.txt0000644000175000017500000000313512371207646024206 0ustar marinemarine# Watkins et al. (2010). Nucl. Acids Res. 39: 1894-1902. # 0.0001M oligomer concentration, 1.0M NaCl, 10mM Na2HPO4, 0.5 mM Na2EDTA, # ph=7. CCACAACAGAG/GGTGTAGTCTC=44.2 GUCCUAGCUCA/CAGGAACGAGT=40.6 CAUGAAGCUAC/GTACTACGATG=41.4 GAGACAACACC/CTCTGATGTGG=44.8 CGAGGAAUGGC/GCTCCATACCG=49.5 GAACUACUGUG/CTTGAAGACAC=34.5 AGGUAAGGU/TCCAATCCA=31.5 GCUCAAACCCG/CGAGTATGGGC=45.8 GCCGUAUCAAC/CGGCAAAGTTG=42.7 CGCAGAUCCAC/GCGTCAAGGTG=47.6 AAGCAGUAG/TTCGACATC=29 UCACACUAG/AGTGAGATC=19.5 UGAGAGUAC/ACTCACATG=34.4 UUGGACACC/AACCAGTGG=31.6 GGACCGACG/CCTGCCTGC=39.2 CCACACCAGAG/GGTGTCGTCTC=40.2 GUCCUCGCUCA/CAGGACCGAGT=38.3 CAUGACGCUAC/GTACTCCGATG=38.4 GAGACCACACC/CTCTGCTGTGG=43.5 CGAGGCAUGGC/GCTCCCTACCG=50 AGGUCAGGU/TCCACTCCA=31.4 GGCGACUGAUG/CCGCTCACTAC=41.9 GACUGCCUCCA/CTGACCGAGGT=42.2 CGAGCGAUGGC/GCTCCCTACCG=49.1 CGCAGCUCCAC/GCGTCCAGGTG=45.2 CCACAGCAGAG/GGTGTGGTCTC=52.9 GUCCUGGCUCA/CAGGAGCGAGT=45.6 CAUGAGGCUAC/GTACTGCGATG=47.4 GAGACGACACC/CTCTGGTGTGG=49.9 CGAGGGAUGGC/GCTCCGTACCG=58.9 GAACUGCUGUG/CTTGAGGACAC=40.8 AGGUGAGGU/TCCAGTCCA=40.2 GGCGAGUGAUG/CCGCTGACTAC=50 GCCACGUCACG/CGGTGGAGTGC=49.7 CGCAGGUCCAC/GCGTCGAGGTG=53.4 AAGCGGUAG/TTCGGCATC=34.5 UCACGCUAG/AGTGGGATC=31 UGAGGGUAC/ACTCGCATG=40 UUGGGCACC/AACCGGTGG=45.7 GGACUGACG/CCTGTCTGC=40.9 CCACAUCAGAG/GGTGTTGTCTC=47.3 GUCCUUGCUCA/CAGGATCGAGT=42.5 CAUGAUGCUAC/GTACTTCGATG=43.1 GAGACUACACC/CTCTGTTGTGG=46.7 CGAGGUAUGGC/GCTCCTTACCG=54.3 GAACUUCUGUG/CTTGATGACAC=35.6 AGGUUAGGU/TCCATTCCA=33.6 GCUCAUACCCG/CGAGTTTGGGC=45.9 GCCGUUUCAAC/CGGCATAGTTG=45.2 GCCACUUCACG/CGGTGTAGTGC=49.5 CGCAGUUCCAC/GCGTCTAGGTG=48.7 UCACUCUAG/AGTGTGATC=22.3 UGAGUGUAC/ACTCTCATG=33.8 UUGGUCACC/AACCTGTGG=35 MELTING5.2.0/src/examples/test/RNATandemMismatchesSequences.txt0000644000175000017500000000203212371207646023645 0ustar marinemarine# Tianbing Xia, Jeffrey A, McDowell and Douglas M. Turner, "Thermodynamics of Nonsymmetric Tandem Mismatches Adjacent to GC base pairs in RNA", Bichemistry, 1997, 36, 12486-12497. # 0.0001M oligomer concentration, 1M Na. GAGGAGAG/CUCAGCUC=38.8 GAGAGGAG/CUCCACUC=34.7 GAGAGGAG/CUCGACUC=34.4 GAGCGGAG/CUCAACUC=32.7 GAGUUGAG/CUCUUCUC=34.0 GAGCGGAG/CUCCACUC=31.6 GAGAAGAG/CUCGGCUC=33.3 GAGCAGAG/CUCAGCUC=30.8 GAGGAGAG/CUCAACUC=32.2 GAGAAGAG/CUCAGCUC=31.2 GAGUCGAG/CUCUCCUC=30.7 GAGUCGAG/CUCUACUC=27.9 GAGAGGAG/CUCAACUC=29.3 GAGUUGAG/CUCCUCUC=30.2 GAGGCGAG/CUCAACUC=29.8 GAGUUGAG/CUCUCCUC=29.2 GAGAUGAG/CUCCUCUC=26.6 GAGAAGAG/CUCGACUC=28.1 GAGACGAG/CUCGACUC=27.8 GAGGUGAG/CUCAUCUC=27.7 GAGAAGAG/CUCAACUC=25.8 GAGACGAG/CUCGUCUC=27.9 GAGACGAG/CUCAACUC=26.1 GAGAAGAG/CUCGCCUC=25.8 GAGGCGAG/CUCACCUC=24.7 GAGUCGAG/CUCCUCUC=25.6 GAGACGAG/CUCGCCUC=24.2 GAGUGGAG/CUCUACUC=24.1 GAGUAGAG/CUCUGCUC=25.1 GAGACGAG/CUCCACUC=23.9 GAGAUGAG/CUCGUCUC=22.6 GAGAUGAG/CUCAUCUC=23.0 GAGUAGAG/CUCUACUC=22.0 GAGUUGAG/CUCCCCUC=18.9 GAGACGAG/CUCCCCUC=18.2 GAGACGAG/CUCACCUC=17.8 MELTING5.2.0/src/examples/test/RNASecondDanglingEndSequences.txt0000644000175000017500000000064012371207646023730 0ustar marinemarine# Martin J Serra et al. (2006). Nucleic Acids research 34: 3338-3344. # 0.0001M oligomer concentration, 1.0 M NaCl, 10 mM sodium cacodylate, 0.5 mM EDTA pH 7 --AGCGCUAA=62.2 --AGCGCUAG=61.8 --AGCGCUAC=63.5 --AGCGCUAU=62.5 --AGCGCUGA=59.3 --AGCGCUGG=59.7 --AGCGCUGC=61.3 --AGCGCUGU=61.7 --AGCGCUCA=56.9 --AGCGCUCG=58.1 --AGCGCUCC=58.3 --AGCGCUCU=56.6 --AGCGCUUA=53.5 --AGCGCUUG=56.5 --AGCGCUUC=56.9 --AGCGCUUU=56.5 MELTING5.2.0/src/examples/test/DNALongDanglingEndSequences.txt0000644000175000017500000000070412371207646023377 0ustar marinemarine# Sugimoto et al. (2002). J. Am. Chem. Soc. 124: 10367-10372 # 0.0001M oligomer concentration, 1 M NaCl, 10 mM Na2HPO4, and 1 mM Na2EDTA (pH 7.0). -GCATATGCA=53.7 --GCATATGCAA=53.5 ---GCATATGCAAA=54.3 ----GCATATGCAAAA=53.4 AGCATATGC-=52.8 AAGCATATGC--=53.3 AAAGCATATGC---=55.9 AAAAGCATATGC----=55.3 -ATGCGCATA=60.2 --ATGCGCATAA=61.1 ---ATGCGCATAAA=59.3 ----ATGCGCATAAAA=57.4 AATGCGCAT-=61.0 AAATGCGCAT--=61.0 AAAATGCGCAT---=61.3 AAAAATGCGCAT----=59.4 MELTING5.2.0/src/examples/test/DNASingleBulgeLoopSequences.txt0000644000175000017500000000544712371207646023450 0ustar marinemarine# Tanaka Fumiaki et al (2004). Biochemistry 43 : 7143-7150 # 0.0001M oligomer concentration, 1 M NaCl, 10 mM Na2HPO4, and 1 mM Na2EDTA (pH 7.0). CGCTATGAAACCACTTG/GCGATACT-TGGTGAAC=64.15 GACCTAGAACACCATTC/CTGGATCT-GTGGTAAG=63.35 TTAGCAGAAGTCCATCG/AATCGTCT-CAGGTAGC=66.16 CACGACTAATCTGAACC/GTGCTGAT-AGACTTGG=64.48 CGCTATGACACCACTTG/GCGATACT-TGGTGAAC=62.97 GACCTAGACCACCATTC/CTGGATCT-GTGGTAAG=63.11 TTAGCAGACGTCCATCG/AATCGTCT-CAGGTAGC=66.30 CACGACTACTCTGAACC/GTGCTGAT-AGACTTGG=63.91 CGCTATGAGACCACTTG/GCGATACT-TGGTGAAC=61.91 GACCTAGAGCACCATTC/CTGGATCT-GTGGTAAG=61.09 TTAGCAGAGGTCCATCG/AATCGTCT-CAGGTAGC=67.83 CACGACTAGTCTGAACC/GTGCTGAT-AGACTTGG=64.00 CGCTATGATACCACTTG/GCGATACT-TGGTGAAC=62.93 GACCTAGATCACCATTC/CTGGATCT-GTGGTAAG=62.21 TTAGCAGATGTCCATCG/AATCGTCT-CAGGTAGC=66.58 CACGACTATTCTGAACC/GTGCTGAT-AGACTTGG=65.10 CACCATTCAAGAGCCTA/GTGGTAAG-TCTCGGAT=66.17 GTCATATCACAGCGTTC/CAGTATAG-GTCGCAAG=62.39 CTAAGGTCAGTGTATCC/GATTCCAG-CACATAGG=61.70 CGAAATGCATAGTGACC/GCTTTACG-ATCACTGG=63.63 GTCGTTACATGGGCTAT/CAGCAATG-ACCCGATA=64.73 GTCATATCCCAGCGTTC/CAGTATAG-GTCGCAAG=66.67 CTAAGGTCCGTGTATCC/GATTCCAG-CACATAGG=64.56 CGAAATGCCTAGTGACC/GCTTTACG-ATCACTGG=63.36 GTCGTTACCTGGGCTAT/CAGCAATG-ACCCGATA=65.66 GTCATATCGCAGCGTTC/CAGTATAG-GTCGCAAG=66.53 CTAAGGTCGGTGTATCC/GATTCCAG-CACATAGG=61.79 CGAAATGCGTAGTGACC/GCTTTACG-ATCACTGG=63.17 GTCGTTACGTGGGCTAT/CAGCAATG-ACCCGATA=66.27 GTCATATCTCAGCGTTC/CAGTATAG-GTCGCAAG=65.20 CTAAGGTCTGTGTATCC/GATTCCAG-CACATAGG=64.08 CGAAATGCTTAGTGACC/GCTTTACG-ATCACTGG=61.67 GTCGTTACTTGGGCTAT/CAGCAATG-ACCCGATA=61.31 AGCATTAGAACGGACCT/TCGTAATC-TGCCTGGA=64.84 CACTAAGGACTGTTCAC/GTGATTCC-GACAAGTG=65.67 CTCAAATGAGTACGCAG/GAGTTTAC-CATGCGTC=62.12 TCGATTAGAGACACAGG/AGCTAATC-CTGTGTCC=63.00 CTAGAGCGAGATGACTT/GATCTCGC-CTACTGAA=64.32 CATCCGAGATTTACAGC/GTAGGCTC-AAATGTCG=62.70 GACAGTAGCCTCGGAAT/CTGTCATC-GAGCCTTA=66.29 CTCAAATGCGTACGCAG/GAGTTTAC-CATGCGTC=62.22 TCGATTAGCGACACAGG/AGCTAATC-CTGTGTCC=64.21 CTAGAGCGCGATGACTT/GATCTCGC-CTACTGAA=66.02 CATCCGAGCTTTACAGC/GTAGGCTC-AAATGTCG=63.38 AGCATTAGGACGGACCT/TCGTAATC-TGCCTGGA=65.56 GACAGTAGGCTCGGAAT/CTGTCATC-GAGCCTTA=65.27 CTCAAATGGGTACGCAG/GAGTTTAC-CATGCGTC=65.39 TCGATTAGGGACACAGG/AGCTAATC-CTGTGTCC=64.46 GCATTCTGGTACCTCGA/CGTAAGAC-ATGGAGCT=50.59 GGTCAGTATACAC/CCAGTC-TATGTG=62.70 CACTAAGGTCTGTTCAC/GTGATTCC-GACAAGTG=64.27 GACTTTAGTGAGCGATG/CTGAAATC-CTCGCTAC=63.68 TCGATTAGTGACACAGG/AGCTAATC-CTGTGTCC=63.46 GTCAACAGTGCATAGCA/CAGTTGTC-CGTATCGT=65.99 GACTTGTGTGACGGTAT/CTGAACAC-CTGCCATA=65.05 ACCTGACGTGAGACTAT/TGGACTGC-CTCTGATA=65.50 GATGCCAGTGTCGATAA/CTACGGTC-CAGCTATT=64.74 GCGGTAAGTGATCTAGT/CGCCATTC-CTAGATCA=68.22 GTATGACGTGAACTGGT/CATACTGC-CTTGACCA=63.32 GCATTCTGTTACCTCGA/CGTAAGAC-ATGGAGCT=64.88 TTGAAGATAACGCTGGC/AACTTCTA-TGCGACCG=66.98 GTGTATACTGACC/CACATA-GACTGG=48.82 GCTGAATAGTCCTAG/CGACTTA-CAGGATC=57.97 GTACGCCTATGATTCTC/CATGCGGA-ACTAAGAG=62.52 CTACCACTCAAGCCTTG/GATGGTGA-TTCGGAAC=61.93MELTING5.2.0/src/examples/test/RNASingleDanglingEndSequences.txt0000644000175000017500000000050712371207646023740 0ustar marinemarine# Martin J Serra et al. (2006). Nucleic Acids research 34: 3338-3344. # 0.0001M oligomer concentration, 1.0 M NaCl, 10 mM sodium cacodylate, 0.5 mM EDTA pH 7 -AGCGCUA=57.9 -AGCGCUG=57.5 -AGCGCUC=54.8 -AGCGCUU=55.0 -UGGCCGA=59.1 -UGGCCGG=58.3 -UGGCCGC=62.0 -UGGCCGU=59.1 -GGCGCUA=61.7 -GGCGCUG=60.3 -GGCGCUC=59.3 -GGCGCUU=58.7 MELTING5.2.0/src/examples/test/RNALongDanglingEndSequences.txt0000644000175000017500000000163212371207646023416 0ustar marinemarine# Sugimoto et al. (2002). J. Am. Chem. Soc. 124: 10367-10372 # 0.0001M oligomer concentration, 1 M NaCl, 10 mM Na2HPO4, and 1 mM Na2EDTA (pH 7.0). -GCAUAUGCA=67.4 --GCAUAUGCAA=67.5 ---GCAUAUGCAAA=68.3 ----GCAUAUGCAAAA=68.3 AGCAUAUGC-=56.3 AAGCAUAUGC--=55.7 AAAGCAUAUGC---=56.4 AAAAGCAUAUGC----=55.6 -AUGCAUA=38.9 --AUGCAUAA=42.7 ---AUGCAUAAA=45.2 ----AUGCAUAAAA=43.8 AAUGCAU-=34.7 AAAUGCAU--=37.3 AAAAUGCAU---=38.7 AAAAAUGCAU----=43.4 MELTING5.2.0/src/examples/test/RNASingleMismatchesSequences1.txt0000644000175000017500000000165512371207646023751 0ustar marinemarine# Brent M Znosko et al (2007). Biochemistry 46: 13425-13436. # 0.0001M oligomer concentration, 1.0 M NaCl, 10 mM sodium cacodylate, and 0.5 mM Na EDTA at pH 7.0. GCGUCCG/CGCUGGC=46.2 GCGUCGC/CGCUGCG=47.8 GUCCGCG/CUGGCGC=52.4 CGUCCGG/GCUGGCC=47.1 GACUACCUG/CUGAGGGAC=52.5 CUCUGCUC/GAGUUGAG=35.8 CAGCUGGUC/GUCGUUCAG=60.1 GACUAGCUG/CUGAGCGAC=47.1 CGAUCGC/GCUUGCG=34.3 CGAUCAC/GCUUGUG=20.5 GACAUCCUG/CUGUUGGAC=49.2 CAGAAUGUC/GUCUGGCAG=47.8 CAGAACGUC/GUCUCGCAG=47.4 GCAUACG/CGUUUGC=24.9 GACCAGCUG/CUGGCCGAC=58.1 GACCAGCUG/CUGGCCGAC=57.9 GACAAGCUG/CUGUCCGAC=47.1 GACCACCUG/CUGGGGGAC=55.1 GACUAUCUG/CUGAGAGAC=40.1 GACAGGCUG/CUGUGCGAC=51.2 GACGCCCUG/CUGCUGGAC=54.1 CUCACUC/GAGCGAG=32.0 GACCACCUG/CUGGCGGAC=56.3 GACGAUCUG/CUGCCAGAC=46.9 GAGUGGAG/CUCUUCUC=35.8 GACGUGCUG/CUGCUUGAC=44.4 GAGAGAG/CUCCCUC=26.5 CUCUCUC/GAGUGAG=30.7 CGCUCGC/GCGUGCG=43.9 CAGUACGUC/GUCGGGCAG=43.7 GAGUAGAG/CUCGGCUC=35.3 CAGUAGGUC/GUCGGCCAG=48.7 GACUCUCUG/CUGAUAGAC=38.5MELTING5.2.0/src/examples/test/RNAGUSequences.txt0000644000175000017500000000360512371207646020741 0ustar marinemarine# Martin J. Serra, John D. Baird, Taraka Dale, Bridget L.Fey, Kimberly Retatagos and Eric Westhof, "Effects of magnesium ions on the stabilization of RNA oligomers of defined structures.", RNA, 2002, 8, 307-323 # 0.0001M oligomer concentration, 1M Na, 10mM sodium cacodylate, 0.5mM EDTA, ph=7. # Tianbing Xia, Jeffrey A, McDowell and Douglas M. Turner, "Thermodynamics of Nonsymmetric Tandem Mismatches Adjacent to GC base pairs in RNA", Bichemistry, 1997, 36, 12486-12497. # 0.0001M oligomer concentration, 1M Na. GAGUGGAG/CUCGUCUC=49.3 GAGUUGAG/CUCGGCUC=44.7 GAGGUGAG/CUCUGCUC=41.4 GCAUGUGC/CGUGUACG=49.2 GCAGUUGC/CGUUGACG=38.1 GCUGGUGC/CGAUUACG=42.0 CGGCUG/GUCGGC=35.7 CUGCGG/GGCGUC=26.8 GCGUGC/CGUGCG=33.2 GCUGGC/CGGUCG=41.5 GGCGUC/CUGCGG=29.0 UCCGCC/AGGUGG=38.0 CUCGCUC/GAGUGAG=43.1 GCGGGAC/CGCUCUG=55.0 AGUCGAUU/UUAGCUGA=38.9 AUGCGCGU/UGCGCGUA=58.6 AUGCGUAU/UAUGCGUA=34.4 AUGUGCAU/UACGUGUA=39.5 CAGGGCUC/GUCUCGAG=61.4 CCAGUUGG/GGUUGACC=37.1 CCAUGUGG/GGUGUACC=46.5 CCUGUAGG/GGAUGUCC=42 CGGAUUCG/GCUUAGGC=40.8 CGUUGACG/GCAGUUGC=42.4 CUCGGCUC/GAGUUGAG=44.2 CUGGCUAG/GAUCGGUC=44.4 GACGCCAG/CUGUGGUC=57.5 GAGGUGAG/CUCUGCUC=41.4 GAGUGCUC/CUCGUGAG=51.6 GAGUGGAG/CUCGUCUC=49.3 GCAGUUGC/CGUUGACG=38.1 GCAUGUGC/CGUGUACG=49.2 GCUGGUGC/CGAUUACG=42 GGAGUUCC/CCUUGAGG=40.2 GGAUGUCC/CCUGUAGG=49 GGCGGGGC/CCGUUCCG=69.5 GGCGUGCC/CCGUGCGG=55 GGCUGGCC/CCGGUCGG=65.9 GGUUGACC/CCAGUUGG=47.6 GUCGGGCC/CAGCUCGG=66.9 GUCGUGAC/CAGUGCUG=38.7 CAGAGGAGAC/GUCUUUUCUG=46.4 CAGCGCGUUG/GUUGCGCGAC=66.2 CAGUCGAUUG/GUUAGCUGAC=47.5 CCAGCGUCCU/GGUUGUAGGA=55.9 CCGAAUUUGG/GGUUUAAGCC=42.6 CGGAAUUUCG/GCUUUAAGGC=44.7 CGGAUAUUCG/GCUUAUAGGC=48.3 CGGGCGUUCG/GCUUGCGGGC=56 CGGUGCAUCG/GCUACGUGGC=64.1 CUGGAUUCAG/GACUUAGGUC=51.8 GAGAGCUUUC/CUUUCGAGAG=48.9 GAGGAUCUUC/CUUCUAGGAG=51.3 GAGUGGAGAG/CUCAUUUCUC=48.1 GGUUCGGGCC/CCGGGCUUGG=59.8 GUGAAUUUAC/CAUUUAAGUG=32.8 GUGUGCAUAC/CAUACGUGUG=55 GUUAGCUGAC/CAGUCGAUUG=50.4 UCGCCAGAGG/AGUGGUCUCC=69.2 UCCGGG/GGGCCU=48.5 MELTING5.2.0/src/examples/test/DNAMagnesiumTestValues.txt0000644000175000017500000000566112371207646022505 0ustar marinemarine# Richard Owczarzy, Bernardo G Moreira, Yong You, Mark A Behlke, Joseph A walder, "Predicting stability of DNA duplexes in solutions containing magnesium and monovalent cations", 2008, Biochemistry, 47, 5336-5353. # Oligomer concentration 0.000002 M. TTGTAGTCAT/0.0005=27.2 TTGTAGTCAT/0.0015=30.9 TTGTAGTCAT/0.003=32.3 TTGTAGTCAT/0.01=34.9 TTGTAGTCAT/0.02=36.0 ATCGTCTGGA/0.0005=35.1 ATCGTCTGGA/0.0015=38.9 ATCGTCTGGA/0.003=40.6 ATCGTCTGGA/0.01=43.4 ATCGTCTGGA/0.02=43.4 GATGCGCTCG/0.0005=44.0 GATGCGCTCG/0.0015=47.7 GATGCGCTCG/0.003=48.8 GATGCGCTCG/0.01=50.7 GATGCGCTCG/0.02=51.2 GGGACCGCCT/0.0005=48.3 GGGACCGCCT/0.0015=51.9 GGGACCGCCT/0.003=53.7 GGGACCGCCT/0.01=55.5 GGGACCGCCT/0.02=55.9 CGTACACATGC/0.0005=40.2 CGTACACATGC/0.0015=44.2 CGTACACATGC/0.003=45.7 CGTACACATGC/0.01=48.1 CGTACACATGC/0.02=48.0 CCATTGCTACC/0.0005=38.9 CCATTGCTACC/0.0015=42.7 CCATTGCTACC/0.003=44.2 CCATTGCTACC/0.01=46.3 CCATTGCTACC/0.02=46.9 TTCTACCTATGTGAT/0.0005=43.3 TTCTACCTATGTGAT/0.0015=46.1 TTCTACCTATGTGAT/0.003=47.8 TTCTACCTATGTGAT/0.01=50.2 TTCTACCTATGTGAT/0.02=50.4 GCAGTGGATGTGAGA/0.0005=52.3 GCAGTGGATGTGAGA/0.0015=55.1 GCAGTGGATGTGAGA/0.003=56.5 GCAGTGGATGTGAGA/0.01=58.1 GCAGTGGATGTGAGA/0.02=58.7 CAGCCTCGTCGCAGC/0.0005=61.9 CAGCCTCGTCGCAGC/0.0015=64.1 CAGCCTCGTCGCAGC/0.003=65.3 CAGCCTCGTCGCAGC/0.01=66.8 CAGCCTCGTCGCAGC/0.02=67.3 TGATTCTACCTATGTGATTT/0.0005=51.8 TGATTCTACCTATGTGATTT/0.0015=54.6 TGATTCTACCTATGTGATTT/0.003=55.8 TGATTCTACCTATGTGATTT/0.01=57.7 TGATTCTACCTATGTGATTT/0.02=58.2 AGCTGCAGTGGATGTGAGAA/0.0005=61.1 AGCTGCAGTGGATGTGAGAA/0.0015=63.7 AGCTGCAGTGGATGTGAGAA/0.003=64.8 AGCTGCAGTGGATGTGAGAA/0.01=66.3 AGCTGCAGTGGATGTGAGAA/0.02=66.8 CAGCCTCGTTCGCACAGCCC/0.0005=68.9 CAGCCTCGTTCGCACAGCCC/0.0015=71.3 CAGCCTCGTTCGCACAGCCC/0.003=72.3 CAGCCTCGTTCGCACAGCCC/0.01=73.4 CAGCCTCGTTCGCACAGCCC/0.02=73.9 GTTCTATACTCTTGAAGTTGATTAC/0.0005=57.2 GTTCTATACTCTTGAAGTTGATTAC/0.0015=59.7 GTTCTATACTCTTGAAGTTGATTAC/0.003=60.8 GTTCTATACTCTTGAAGTTGATTAC/0.01=62.4 GTTCTATACTCTTGAAGTTGATTAC/0.02=63.0 CTGGTCTGGATCTGAGAACTTCAGG/0.0005=65.6 CTGGTCTGGATCTGAGAACTTCAGG/0.0015=67.7 CTGGTCTGGATCTGAGAACTTCAGG/0.003=68.7 CTGGTCTGGATCTGAGAACTTCAGG/0.01=69.8 CTGGTCTGGATCTGAGAACTTCAGG/0.02=70.3 CAGTGGGCTCCTGGGCGTGCTGGTC/0.0005=73.5 CAGTGGGCTCCTGGGCGTGCTGGTC/0.0015=75.3 CAGTGGGCTCCTGGGCGTGCTGGTC/0.003=76.2 CAGTGGGCTCCTGGGCGTGCTGGTC/0.01=77.3 CAGTGGGCTCCTGGGCGTGCTGGTC/0.02=77.6 CTTAAGATATGAGAACTTCAACTAATGTGT/0.0005=61.0 CTTAAGATATGAGAACTTCAACTAATGTGT/0.0015=63.1 CTTAAGATATGAGAACTTCAACTAATGTGT/0.003=64.1 CTTAAGATATGAGAACTTCAACTAATGTGT/0.01=65.5 CTTAAGATATGAGAACTTCAACTAATGTGT/0.02=66.0 AGTCTGGTCTGGATCTGAGAACTTCAGGCT/0.0005=69.8 AGTCTGGTCTGGATCTGAGAACTTCAGGCT/0.0015=71.6 AGTCTGGTCTGGATCTGAGAACTTCAGGCT/0.003=72.5 AGTCTGGTCTGGATCTGAGAACTTCAGGCT/0.01=73.6 AGTCTGGTCTGGATCTGAGAACTTCAGGCT/0.02=73.9 GACCTGACGTGGACCGCTCCTGGGCGTGGT/0.0005=76.1 GACCTGACGTGGACCGCTCCTGGGCGTGGT/0.0015=77.8 GACCTGACGTGGACCGCTCCTGGGCGTGGT/0.003=78.6 GACCTGACGTGGACCGCTCCTGGGCGTGGT/0.01=79.4 GACCTGACGTGGACCGCTCCTGGGCGTGGT/0.02=79.7 MELTING5.2.0/src/examples/test/CNGSequences.txt0000644000175000017500000000153412371207646020473 0ustar marinemarine# Broda et al (2005). Biochemistry 44: 10873-10882. # 0.0001 M oligomer concentration.1 M sodium chloride, 20 mM sodium cacodylate, and 0.5 mM Na2EDTA, pH 7. GCAGCAGC=39.8 GCAGCAGCAGC=48.1 GCAGCAGCAGCAGC=51.4 GCCGCCGC=41.6 GCCGCCGCCGC=44.9 GCCGCCGCCGCCGC=46.0 GCGGCGGC=44.2 GCGGCGGCGGC=59.5 GCGGCGGCGGCGGC=65.6 GCUGCUGC=33.7 GCUGCUGCUGC=44.3 GCUGCUGCUGCUGC=52.2 GCAGCAGCAGCAGCAGC=65.2 GCAGCAGCAGCAGCAGCAGC=68.0 GCAGCAGCAGCAGCAGCAGCAGC=68.8 GCGGCGGCGGCGGCGGC=69.0 GCGGCGGCGGCGGCGGCGGC=69.0 GCGGCGGCGGCGGCGGCGGCGGC=74.2 GCUGCUGCUGCUGCUGC=60.6 GCUGCUGCUGCUGCUGCUGC=62.9 GCUGCUGCUGCUGCUGCUGCUGC=65.2 GCCGCCGCCGCCGCCGC=65.0 GCCGCCGCCGCCGCCGCCGC=65.6 GCCGCCGCCGCCGCCGCCGCCGC=67.2 MELTING5.2.0/src/examples/test/lockedAcidNucleicSequences.txt0000644000175000017500000000424612371207646023414 0ustar marinemarine# McTigue et al.(2004). Biochemistry 43 : 5388-5405 # 0.000005 M oligomer concentration, 1 M NaCl, 10 mM Na cacodylate, and 0.5 mM Na2EDTA, pH 7.0 GTCGLAACAGC=51.2 GTCGALACAGC=53.8 GTCGAALCAGC=53.9 GTCGAACLAGC=56.1 ATCTATCCGGC=52.7 ATCTLATCCGGC=57.3 ATCTALTCCGGC=54.5 ATCTATLCCGGC=55.4 ATCTATCLCGGC=56.1 ATCTATCCLGGC=55.9 CGCTGTTACGC=56.1 CGCTLGTTACGC=60.5 CGCTGLTTACGC=58.4 CGCTGTLTACGC=59.2 CGCTGTTLACGC=59.2 CGCTGTTALCGC=57.6 GGACCTCGAC=53.6 GGACLCTCGAC=58.7 GGACCLTCGAC=57.9 GGACCTLCGAC=55.5 GGACCTCLGAC=57.8 CCATTGCTACC=50.9 CCALTTGCTACC=50.6 CCATLTGCTACC=53.7 CCATTLGCTACC=54.4 CCATTGLCTACC=52.5 CCATTGCLTACC=56.0 GGTGCCAA=52.3 GGTLGCCAA=44.8 GGTGLCCAA=42.9 GGTGCLCAA=45.9 GGTGCCLAA=43.8 GGAACAAGATGC=54.9 GGAACALAGATGC=55.8 GGAACAALGATGC=57.6 GGAACAAGLATGC=58.6 GGAACAAGALTGC=57.6 CACGGCTC=66.5 CACLGGCTC=49.8 CACGLGCTC=47.4 CACGGLCTC=49.9 CACGGCLTC=51.2 GCAGGTCTGC=54.6 GCALGGTCTGC=57.7 GCAGLGTCTGC=61.5 GCAGGLTCTGC=58.4 GTAGCGATGTA=51.9 GTAGLCGATGTA=53.9 GTAGCLGATGTA=56.6 GTAGCGLATGTA=53.6 GTAGCGATLGTA=57.7 ACGTCTTCG=57.4 ACGLTCTTCG=43.0 ACGTLCTTCG=47.0 ACGTCLTTCG=49.6 ACGTCTLTCG=45.7 ACGTCTTLCG=45.5 TTGGGAGTAGC=51.1 TTGLGGAGTAGC=53.8 TTGGLGAGTAGC=55.9 TTGGGLAGTAGC=55.9 TTGGGALGTAGC=56.9 TTGGGAGLTAGC=54.8 TTGGGAGTLAGC=56.3 TTGGGAGTALGC=54.9 GCTACTCCLCAA=54.8 CTALAATAGCG=41.1 CTAALATAGCG=43.4 CTAAALTAGCG=42.7 CTAAATLAGCG=44.9 TGCACGCTA=48.1 TGCLACGCTA=51.0 TGCALCGCTA=49.8 TGCACGLCTA=52.1 ATTTGACTCAG=69.0 ATTLTGACTCAG=48.3 ATTTGLACTCAG=47.6 ATTTGALCTCAG=49.5 ATTTGACLTCAG=51.1 ATTTGACTCLAG=49.3 GTGLGATCTTTA=49.1 GTGGATLCTTTA=48.7 GTGGATCTTLTA=47.8 ACTLGGCATCTG=56.5 ACTGGCLATCTG=59.8 ACTGGCATCLTG=57.0 CGGLTTGTGGCG=63.4 CGGTTGLTGGCG=62.0 CGGTTGTGGLCG=62.7 TATLTAAGCGACCACACATAA=68.3 TATTAALGCGACCACACATAA=69.0 TATTAAGCGACCACALCATAA=69.1 TATTAAGCGLACCACACATAA=68.1 TATTAAGCGACCLACACATAA=69.9 TATTAAGCGACCACACATLAA=68.6 ATTLATGCTCCAATCATGTCG=68.8 ATTATGLCTCCAATCATGTCG=68.8 ATTATGCTCLCAATCATGTCG=69.7 ATTATGCTCCAALTCATGTCG=68.4 ATTATGCTCCAATCALTGTCG=68.6 ATTATGCTCCAATCATGTLCG=70.2 CGALACGTCTAT=51.8 CGAACGLTCTAT=51.5 CGAACGTCTLAT=53.2 GTALGCAGGAGT=53.3 GTAGCALGGAGT=54.2 GTAGCAGGALGT=56.1 TTGLCTCGATGT=54.6 TTGCTCLGATGT=56.6 TTGCTCGATLGT=56.9 ACALAGCGACTC=55.7 ACAAGCLGACTC=59.0 ACAAGCGACLTC=59.6MELTING5.2.0/src/examples/test/RNASingleBulgeLoopSequences.txt0000644000175000017500000000147512371207646023463 0ustar marinemarine# Brent M. Znosko, Sara B. Silvestri, Heather Volkman, Bob Boswell, and Martin J. Serra, "Thermodynamic Parameters for an Expanded Nearest-Neighbor Model for the Formation of RNA Duplexes with Single Nucleotide Bulges", Biochemistry 2002, 41, 10406-10417 # 0.0001M oligomer concentration, 1.0 M NaCl, 10 mM sodium cacodylate, and 0.5 mM Na2EDTA, pH 7.0 CCAUUACUACC/GGUAA-GAUGG=49.8 GCACAGAGG/CGUG-CUCC=49.9 GACCAUGUC/CUGG-ACAG=45.1 UGAGAGUCA/ACUC-CAGU=44.0 UGACACUCA/ACUG-GAGU=40.6 GCGAGCG/CGC-CGC=39.6 CGCACGC/GCG-GCG=38.9 GACUAUGUC/CUGA-ACAG=36.1 UGACGCUCA/ACUG-GAGU=42.2 GACUGUGUC/CUGA-ACAG=42.2 ACUGUGAGU/UGAC-CUCA=44.1 GCGUGCG/CGC-CGC=40.2 GACAUAGUC/CUGU-UCAG=36.8 CAUGACGCUAC/GUACU-CGAUG=53.5 CAUGUCACUAC/GUACA-UGAUG=46.2 UGAGCGUCA/ACUC-CAGU=45.1 GACUCUGUC/CUGA-ACAG=41.2 UCCUCGAAC/AGGA-CUUG=37.6 GACACAGUC/CUGU-UCAG=35.0 MELTING5.2.0/src/examples/test/2OMethylRNADuplexes.txt0000644000175000017500000000103512371207646021722 0ustar marinemarine# Turner et al (2006) Nucleic acids research 34: 3609-3614 # 0.0001M oligomer concentration, 0.1M NaCl, 20mM sodium cacodylate, 0.5mM Na2EDTA, ph=7. CAUGGG=43.1 ACAACCA=34.9 ACACCCA=49.5 ACAGCCA=49.9 ACCACCA=50.2 ACCGCCA=61.1 ACGACCA=48.2 ACGCCCA=60.2 ACGGCCA=61.3 ACGUACA=40.3 ACGUGCA=51.9 ACGUUCA=40.1 ACUACAU=29.7 ACUACUU=32.6 AUUACCA=29.5 CGGCAUG=51.4 CUUACCA=39.0 GCUAAGG=44.7 GUUACCA=39.0 UUUACCA=28.2 CGAGCAAG=52.4 CGUUGAAG=44.4 GAGUGAAG=48.5 AGAAGUAAG=44.4 CCAAGAUUG=48.7 CGAAAGAUG=46.6 GAAGAUUCG=47.9 GAUGUAAGU=45.7 GGAAUGUAG=50.6 MELTING5.2.0/src/examples/test/DNAInosineSequences.txt0000644000175000017500000000510612371207646022012 0ustar marinemarine# Santalucia et al.(2005). Nucleic acids research 33 : 6258-6267 # 0.0001M oligomer concentration, 1M Na, 10mM sodium cacodylate, 0.5mM EDTA, ph=7. CGCIGAACIGGC/GCGCCTTGCCCG=64.9 CCGICTGTIGCG/GGCCGACACCGC=64.9 CGAITCCAITCC/GCTCAGGTCAGG=59.5 CGAITCCTIACC/GCTCAGGACTGG=56.8 CAAACAAAG/GTTTITTTC=34.6 CAAAIAAAG/GTTTCTTTC=36.9 CGCIAATTCGCG/GCGCTTAAICGC=63.5 GTGICTTCIGTC/CACCGAAGCCAG=57.1 GCATIATCG/CGTACTAGC=46.3 CGGITCAGITGC/GCCCAGTCCACG=62.5 GAAICCTAICCG/CTTCGGATCGGC=58.8 GAAGIACGIAGG/CTTCCTGCCTCC=54.7 CCAIGTGAICCG/GGTCCACTCGGC=62.7 CCTIGTGTICCG/GGACCACACGGC=60.5 CGTICCATIGGG/GCACGGTACCCC=58.6 CCAICTGTICCG/GGTCGACACGGC=62.7 CCAIGTGTIGCG/GGTCCACACCGC=61.7 CGCITCACITGG/GCGCAGTGCACC=64.2 CGCIGAACIGGC/GCGACTTGACCG=63.3 CCGICAAGICCG/GGCAGTTCAGGC=68.6 CCGICTGTIGCG/GGCAGACAACGC=65.4 CGTIACCTIACC/GCAATGGAATGG=48.0 CGAITCCAITCC/GCTAAGGTAAGG=51.9 CGAITCCTIACC/GCTAAGGAATGG=49.3 CAAAAAAAG/GTTTITTTC=25.1 CAAAIAAAG/GTTTATTTC=31.0 CGCIAATTAGCG/GCGATTAAICGC=54.5 GCATIATCG/CGTAATAGC=39.6 GCACIGTCG/CGTGACAGC=51.1 GCAGIGTCG/CGTCACAGC=53.2 GCAAICTCG/CGTTAGAGC=50.1 GAAGIACGIAGG/CTTCATGCATCC=53.6 CCAIGTGAICCG/GGTACACTAGGC=59.8 CCTIGTGTICCG/GGAACACAAGGC=56.1 CCAICTGTICCG/GGTAGACAAGGC=60.0 CCAIGTGTIGCG/GGTACACAACGC=58.2 CGCITCACITGG/GCGAAGTGAACC=55.5 CGCIGAACIGGC/GCGTCTTGTCCG=54.0 CCGICAAGICCG/GGCTGTTCTGGC=55.6 CGTIACCTIACC/GCATTGGATTGG=40.7 CGAITCCAITCC/GCTTAGGTTAGG=41.8 CGAITCCTIACC/GCTTAGGATTGG=40.3 CAAATAAAG/GTTTITTTC=22.3 CAAAIAAAG/GTTTTTTTC=23.2 CGCIAATTTGCG/GCGTTTAAICGC=48.6 CCAITTGCIACG/GGTTAACGTTGC=44.3 GTGICTTCIGTC/CACTGAAGTCAG=45.2 CCAITGGCIGCG/GGTTACCGTCGC=51.4 GCATIATCG/CGTATTAGC=35.8 GCACIGTCG/CGTGTCAGC=43.9 GCAGIGTCG/CGTCTCAGC=43.7 GAAGIACGIAGG/CTTCTTGCTTCC=41.9 CCTIGTGTICCG/GGATCACATGGC=47.3 CCAICTGTICCG/GGTTGACATGGC=51.6 CCAIGTGTIGCG/GGTTCACATCGC=50.2 CGAICCAAIGGG/GCTTGGTTTCCC=46.3 CGCITCACITGG/GCGTAGTGTACC=51.9 CCGICAAGICCG/GGCGGTTCGGGC=59.0 CCGICTGTIGCG/GGCGGACAGCGC=51.5 CGTIACCTIACC/GCAGTGGAGTGG=35.2 CGAITCCAITCC/GCTGAGGTGAGG=43.7 CGAITCCTIACC/GCTGAGGAGTGG=39.0 CAAAGAAAG/GTTTITTTC=21.7 CAAAIAAAG/GTTTGTTTC=25.2 CGCIAATTGGCG/GCGGTTAAICGC=36.5 GTGICTTCIGTC/CACGGAAGGCAG=44.4 GCATIATCG/CGTAGTAGC=31.7 GCACIGTCG/CGTGGCAGC=41.6 CGGITCCGITCC/GCCGAGGCGAGG=46.7 GAAGIACGIAGG/CTTCGTGCGTCC=41.8 CCAIGTGAICCG/GGTGCACTGGGC=50.5 CCTIGTGTICCG/GGAGCACAGGGC=43.8 CCAICTGTICCG/GGTGGACAGGGC=50.8 CCAIGTGTIGCG/GGTGCACAGCGC=46.3 CGCIGAACIGGC/GCGICTTGICCG=49.0 CCGICAAGICCG/GGCIGTTCIGGC=56.0 CGAITCCAITCC/GCTIAGGTIAGG=41.2 CGAITCCTIACC/GCTIAGGAITGG=36.2 CAAAIAAAG/GTTTITTTC=21.4 GTGICTTCIGTC/CACIGAAGICAG=40.7 CGGICTTTIAGG/GCCIGAAAITCC=35.7 GCATIATCG/CGTAITAGC= 31.5 GCACIGTCG/CGTGICAGC=40.9 GAAGIACGIAGG/CTTCITGCITCC=39.2MELTING5.2.0/src/examples/test/DNATandemMismatchesSequences.txt0000644000175000017500000000075612371207646023642 0ustar marinemarine# Allawi and SantaLucia (1997). Biochemistry 36: 10581-10594. # Allawi and SantaLucia (1998). Biochemistry 37: 2170-2179. # Allawi and SantaLucia (1998). Nuc Acids Res 26: 2694-2701. # Allawi and SantaLucia (1998). Biochemistry 37: 9435-9444. # Peyret et al. (1999). Biochemistry 38: 3468-3477. # 0.0004M oligomer concentration, 1M NaCl, 10mM sodium cacodylate, 0.5mM Na2EDTA, ph=7. GACCGTGCAC/CTGGTGCGTG=45.5 GACGTGACCG/CTGCGTTGGC=49.1 GACGTTGGAC/CTGCGGCCTG=49.2 GACGTTAGGC/CTGCGGTCCG=50.9 MELTING5.2.0/src/examples/test/singleMismatchLockedAcidNucleicSequences.txt0000644000175000017500000000061512371207646026240 0ustar marinemarine# Owczarzy et al.(2011). Biochemistry 50 : 9352-9367 # 0.000002 M oligomer concentration TGACGGAGLCLGLATTCAGC/ACTGCCTCACTAAGTCG=68.5 CTATCCAGLGLCLATTCGCA/GATAGGTCTGTAAGCGT=70.7 TTACTGTCLALALGGCAACT/AATGACAGCTCCGTTGA=61.4 GCGTCAAGLCLGLACATCAT/CGCAGTTCCCTGTAGTA=57.4 CGACTTGTLCLCLATACCTA/GCTGAACACGTATGGAT=53.6 CCATGCGTLALGLACAAGTG/GGTACGCAGCTGTTCAC=65.6 CTATCGCALTLCLTAATAAT/GATAGCGTCGATTATTA=50.6MELTING5.2.0/src/examples/test/DNASelfComplementary.txt0000644000175000017500000000115412371207646022162 0ustar marinemarine# SantaLucia et al.(1996). Biochemistry 35 : 3555-3562 # 0.0001 M oligomer concentration, 1M NaCl, 10mM sodium cacodylate, 0.5mM Na2EDTA, ph=7. CCGG=16.6 CGCG=23.7 GCGC=27.5 CCGCGG=55.2 CGATCG=34.3 CGCGCG=55.7 CGGCCG=59.6 CGTACG=35.0 GACGTC=36.1 GCATGC=36.5 GCCGGC=57.7 GCGCGC=56.1 GCTAGC=34.3 GGATCC=30.8 GGCGCC=53.9 CAAGCTTG=44.6 CATCGATG=47.4 CGATATCG=44.1 CGTCGACG=58.3 GAAGCTTC=45.2 GATCGATC=47.6 GATGCATC=46.5 GGAATTCC=43.8 GGACGTCC=55.1 GGAGCTCC=54.4 GGTATACC=36.0 GTACGTAC=45.1 GTAGCTAC=44.9 GTTGCAAC=47.7 GCGAATTCGC=67.9 CATATGGCCATATG=65.3 TCATGA=22.8 TGATCA=20.9 TAGATCTA=33.4 TCTATAGA=28.1 ATGAGCTCAT=58.1MELTING5.2.0/src/examples/test/RNANoSelfComplementary.txt0000644000175000017500000000046212371207646022476 0ustar marinemarine# Xia et al (1998) Biochemistry 37: 14719-14735 # 0.0002 M oligomer concentration, 1M NaCl, ph=7. ACGCA=29.4 AGCGA=30.2 CACAG=24.5 GCACG=37.5 GCUCG=37.2 GAGAGA=40.6 GAGGAG=50.9 AAGGAGG=56.2 AGUCUGA=45.7 ACCUUUGC=56.3 AGAGAGAG=59.6 GGCUUCAA=59.1 CAAAAAAAG=33.8 AAGGUUGGAA=66.5 CUCGCACA=64.9 CGACGCAG=67.1MELTING5.2.0/src/examples/test/RNAInosineSequences.txt0000644000175000017500000000102412371207646022023 0ustar marinemarine# Brent M Znosko et al. (2005). Biochemistry 46 : 4625-4634 # 0.0001M oligomer concentration, 1M NaCl, 20mM sodium cacodylate, 0.5mM Na2EDTA, ph=7. GCAICGC/CGUUGCG=45.0 GCAIGGC/CGUUCCG=48.6 GCCIAGC/CGGUUCG=54.2 GCCIGGC/CGGUCCG=58.9 GCCIUGC/CGGUACG=44.5 GCGIAGC/CGCUUCG=43.3 GCGICGC/CGCUGCG=48.2 GCGIGGC/CGCUCCG=59.0 GCGIUGC/CGCUACG=48.5 GCUIAGC/CGAUUCG=34.1 GCUICGC/CGAUGCG=44.8 GCUIGGC/CGAUCCG=48.3 GCUIUGC/CGAUACG=37.2 ICCGGU/UGGCCI=53.5 GUCUIGAC/CAGIUCUG=34.9 GGCIUGCC/CCGUICGG=43.0 GGCUIGCC/CCGIUCGG=50.7 GGCIIGGC/CCGUUCCG=45.9MELTING5.2.0/src/examples/test/RNASingleMismatchesSequences2.txt0000644000175000017500000000073512371207646023750 0ustar marinemarine# Brent M Znosko et al (2008). Biochemistry 47: 10178-10187. # 0.0001M oligomer concentration, 1.0 M NaCl, 10 mM sodium cacodylate, and 0.5 mM Na EDTA at pH 7.0. CUCUGCUC/GAGUUGAG=35.8 CAGCUGGUC/GUCGUUCAG=60.0 CAGAAUGUC/GUCUGGCAG=47.8 GAGUGGAG/CUCUUCUC=35.6 GACGUGCUG/CUGCUUGAC=44.4 CAGUACGUC/GUCGGGCAG=43.7 GAGUAGAG/CUCGGCUC=34.9 CAGUAGGUC/GUCGGCCAG=47.4 GAGAGGAG/CUCAUCUC=29.9 CAGCCGCUG/GUCGUUGAC=57.3 CUCAGCUC/GAGAUGAG=30.0 GACGAGCUG/CUGUCUGAC=34.3 CUCAGCUC/GAGGUGAG=34.7 MELTING5.2.0/src/examples/test/tandemLockedAcidNucleicSequences.txt0000644000175000017500000000061612371207646024542 0ustar marinemarine# Owczarzy et al.(2011). Biochemistry 50 : 9352-9367 # 0.000002 M oligomer concentration TGACGGAGLCLGLATTCAGC/ACTGCCTCGCTAAGTCG=78.6 CTATCCAGLGLCLATTCGCA/GATAGGTCCGTAAGCGT=77.4 TTACTGTCLALALGGCAACT/AATGACAGTTCCGTTGA=73.0 GCGTCAAGLCLGLACATCAT/CGCAGTTCGCTGTAGTA=75.0 CGACTTGTLCLCLATACCTA/GCTGAACAGGTATGGAT=73.7 CCATGCGTLALGLACAAGTG/GGTACGCATCTGTTCAC=74.4 CTATCGCALTLCLTAATAAT/GATAGCGTAGATTATTA=63.8 MELTING5.2.0/src/examples/test/azobenzeneSequences.txt0000644000175000017500000000170312371207646022222 0ustar marinemarine# Asanuma et al. (2005). Nucleic acids Symposium Series 49 : 35-36 # 0.000002 M oligomer concentration, 1M NaCl CTTTAAGAAGX_CGAGATATACC=60.0 CTTTAAGAAGX_TGAGATATACC=64.0 CTTTAX_CAGAAGGAGATX_CATACC=59.0 CTTTAX_TAGAAGGAGATX_TATACC=65.0 CTTTAX_CAGAAGX_CGAGATX_CATACC=55.0 CTTTAX_TAGAAGX_TGAGATX_TATACC=67.0 CTTTX_CAAGAX_CAGGAX_CGAX_CTATACC=51.0 CTTTX_TAAGAX_TAGGAX_TGAX_TTATACC=66.0 CTX_CTTAAX_CGAAGX_CGAGAX_CTATAX_CCC=50.0 CTX_TTTAAX_TGAAGX_TGAGAX_TTATAX_TCC=66.0 CTTX_CTAAX_CGAAX_CGGAX_CGATX_CATAX_CCC=33.0 CTTX_TTAAX_TGAAX_TGGAX_TGATX_TATAX_TCC=66.0 CTX_CTTX_CAAGX_CAAGX_CGAGX_CATAX_CTAX_CCC=38.0 CTX_TTTX_TAAGX_TAAGX_TGAGX_TATAX_TTAX_TCC=66.0 CTX_CTTX_CAAGX_CAAX_CGGAX_CGAX_CTAX_CTAX_CCC=32.0 CTX_TTTX_TAAGX_TAAX_TGGAX_TGAX_TTAX_TTAX_TCC=68.0 CTX_CTTX_CAAX_CGAX_CAGX_CGAX_CGAX_CTAX_CTAX_CCC=15.0 CTX_TTTX_TAAX_TGAX_TAGX_TGAX_TGAX_TTAX_TTAX_TCC=69.0 CX_CTTX_CTAX_CAGX_CAAX_CGGX_CAGX_CATX_CATX_CACX_CC=11.0 CX_TTTX_TTAX_TAGX_TAAX_TGGX_TAGX_TATX_TATX_TACX_TC=70.0 MELTING5.2.0/src/examples/test/DNANoSelfComplementary.txt0000644000175000017500000000063012371207646022455 0ustar marinemarine# SantaLucia et al.(1996). Biochemistry 35 : 3555-3562 # 0.0004 M oligomer concentration, 1M NaCl, 10mM sodium cacodylate, 0.5mM Na2EDTA, ph=7. GCGAGC=33.2 GGGACC=44.9 GTGAAC=33.2 CAAAAAG=31.5 CAAAAAAG=36.9 CAAAAAAAG=44.2 CAAACAAAG=47.3 CAAATAAAG=41.4 CAAAGAAAG=45.2 CCATCGCTACC=67.6 GCGAAAAGCG=65.2 CCATTGCTACC=63.5 CTGACAAGTGTC=65.7 AAAAAAAA=31.2 TTTTATAATAAA=36.3 CAACTTGATATTATTA=58.8MELTING5.2.0/src/examples/MainTestSingleBulgeLoops.java0000644000175000017500000000431512371207646022215 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different single bulge loop methods. */ public class MainTestSingleBulgeLoops { public static void main(String[] args) { ArrayList DNASingleBulgeMethods = new ArrayList(); DNASingleBulgeMethods.add("san04"); DNASingleBulgeMethods.add("tan04"); Properties DNAsingleBulgeLoop = MainTest.loadSequencesTest("src/examples/test/DNASingleBulgeLoopSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t san04 \t tan04 \n"); MainTest.displayResultsWithComplementarySequence(DNAsingleBulgeLoop, DNASingleBulgeMethods, "dnadna", "Na=1", "0.0001", "-sinBU"); ArrayList RNASingleBulgeMethods = new ArrayList(); RNASingleBulgeMethods.add("ser07"); RNASingleBulgeMethods.add("tur06"); Properties RNAsingleBulgeLoop = MainTest.loadSequencesTest("src/examples/test/RNASingleBulgeLoopSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t ser07 \t tur06 \n"); MainTest.displayResultsWithComplementarySequence(RNAsingleBulgeLoop, RNASingleBulgeMethods, "rnarna", "Na=1", "0.0001", "-sinBU"); } } MELTING5.2.0/src/examples/MainTestMeltingC4_3PerfectMatching.java0000644000175000017500000000654112371207646023777 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Le Novere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different nearest neighbor parameters with Melting 4.3. */ public class MainTestMeltingC4_3PerfectMatching { public static void main(String[] args) { ArrayList DNAmethods = new ArrayList(); DNAmethods.add("all97a.nn"); DNAmethods.add("bre86a.nn"); DNAmethods.add("san96a.nn"); DNAmethods.add("sug96a.nn"); DNAmethods.add("san04a.nn"); ArrayList RNAmethods = new ArrayList(); RNAmethods.add("fre86a.nn"); RNAmethods.add("xia98a.nn"); ArrayList DNARNAmethods = new ArrayList(); DNARNAmethods.add("sug95a.nn"); Properties DNANoSelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/DNANoSelfComplementary.txt"); Properties DNASelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/DNASelfComplementary.txt"); Properties RNANoSelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/RNANoSelfComplementary.txt"); Properties RNASelfComplementarySequences = MainTest.loadSequencesTest("src/examples/test/RNASelfComplementary.txt"); Properties DNARNASequences = MainTest.loadSequencesTest("src/examples/test/DNARNADuplexes.txt"); System.out.print("\n\n melting.sequences \t TmExp \t all97a.nn \t bre86a.nn \t san96a.nn \t sug96a.nn \t san04a.nn \n"); MainTest.displayResultsMeltingC4_3(DNANoSelfComplementarySequences, DNAmethods, "dnadna", "1", "0.0004"); System.out.print("\n\n melting.sequences \t TmExp \t all97a.nn \t bre86a.nn \t san96a.nn \t sug96a.nn \t san04a.nn \n"); MainTest.displayResultsMeltingC4_3SelfComplementary(DNASelfComplementarySequences, DNAmethods, "dnadna", "1", "0.0001"); System.out.print("\n\n melting.sequences \t TmExp \t fre86a.nn \t xia98a.nn \n"); MainTest.displayResultsMeltingC4_3(RNANoSelfComplementarySequences, RNAmethods, "rnarna", "1", "0.0002"); System.out.print("\n\n melting.sequences \t TmExp \t fre86a.nn \t xia98a.nn \n"); MainTest.displayResultsMeltingC4_3SelfComplementary(RNASelfComplementarySequences, RNAmethods, "rnarna", "1", "0.0001"); System.out.print("\n\n melting.sequences \t TmExp \t sug95a.nn \n"); MainTest.displayResultsDNA_RNAMelting4_3(DNARNASequences, DNARNAmethods, "rnadna", "1", "0.0001"); } } MELTING5.2.0/src/examples/MainTestSecondDanglingEnd.java0000644000175000017500000000334612371207646022311 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different second dangling end methods. */ public class MainTestSecondDanglingEnd { public static void main(String[] args) { ArrayList secondDanglingEndMethods = new ArrayList(); secondDanglingEndMethods.add("ser05"); secondDanglingEndMethods.add("ser06"); Properties secondDanglingEnd = MainTest.loadSequencesTest("src/examples/test/RNASecondDanglingEndSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t ser05 \t ser06 \n"); MainTest.displayResults(secondDanglingEnd, secondDanglingEndMethods, "rnarna", "Na=1", "0.0001", "-secDE"); } } MELTING5.2.0/src/examples/MainTestDNAMismatchesMeltingC.java0000644000175000017500000000117112371207646023040 0ustar marinemarinepackage examples; import java.util.ArrayList; import java.util.Properties; public class MainTestDNAMismatchesMeltingC { public static void main(String[] args) { ArrayList DNASingleMismatchesMethods = new ArrayList(); DNASingleMismatchesMethods.add("dnadnamm.nn"); Properties DNASingleMismatches = MainTest.loadSequencesTest("src/examples/test/DNASingleMismatchesSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t dnadnamm.nn \n"); MainTest.displayResultsMismatchMeltingCWithComplementarySequence(DNASingleMismatches, DNASingleMismatchesMethods, "dnadna", "1", "0.0004"); } } MELTING5.2.0/src/examples/MainTestDNADanglingEndMeltingC.java0000644000175000017500000000115512371207646023117 0ustar marinemarinepackage examples; import java.util.ArrayList; import java.util.Properties; public class MainTestDNADanglingEndMeltingC { public static void main(String[] args) { ArrayList DNASingleDanglingEndMethods = new ArrayList(); DNASingleDanglingEndMethods.add("dnadnade.nn"); Properties DNASingleDanglingEnd = MainTest.loadSequencesTest("src/examples/test/DNASingleDanglingEndSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t dnadnade.nn \n"); MainTest.displayResultsDanglingEndMeltingC(DNASingleDanglingEnd, DNASingleDanglingEndMethods, "dnadna", "1", "0.0001"); } } MELTING5.2.0/src/examples/MainTestLockedAcidNucleic.java0000644000175000017500000000337312371207646022270 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different locked nucleic acid methods. */ public class MainTestLockedAcidNucleic { public static void main(String[] args) { ArrayList lockedAcidNucleicMethods = new ArrayList(); lockedAcidNucleicMethods.add("mct04"); lockedAcidNucleicMethods.add("owc11"); Properties lockedAcidNucleicSequences = MainTest.loadSequencesTest("src/examples/test/lockedAcidNucleicSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t mct04 \t owc11 \n"); MainTest.displayResults(lockedAcidNucleicSequences, lockedAcidNucleicMethods, "dnadna", "Na=1", "0.000005", "-lck"); } } MELTING5.2.0/src/examples/MainTestGUBasePairs.java0000644000175000017500000000325012371207646021102 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different GU base pair methods. */ public class MainTestGUBasePairs { public static void main(String[] args) { ArrayList GUmethods = new ArrayList(); GUmethods.add("tur99"); GUmethods.add("ser12"); Properties GUSequences = MainTest.loadSequencesTest("src/examples/test/RNAGUSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t tur99 \t ser12 \n"); MainTest.displayResultsWithComplementarySequence(GUSequences, GUmethods, "rnarna", "Na=1", "0.0001", "-GU"); } } MELTING5.2.0/src/examples/MainTestCNGSequences.java0000644000175000017500000000314712371207646021265 0ustar marinemarine/* This program is free software; you can redistribute it and/or modify it under the terms of the GNU * General Public License as published by the Free Software Foundation; either version 2 of the * License, or (at your option) any later version * This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without * even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General * Public License for more details. * * You should have received a copy of the GNU General Public License along with this program; if not, * write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * Marine Dumousseau and Nicolas Lenovere * EMBL-EBI, neurobiology computational group, * Cambridge, UK. e-mail: lenov@ebi.ac.uk, marine@ebi.ac.uk */ package examples; import java.util.ArrayList; import java.util.Properties; /** * This class exists to test the different CNG repeats methods. */ public class MainTestCNGSequences { public static void main(String[] args) { ArrayList CNGmethods = new ArrayList(); CNGmethods.add("bro05"); Properties CNGSequences = MainTest.loadSequencesTest("src/examples/test/CNGSequences.txt"); System.out.print("\n\n melting.sequences \t TmExp \t bro05 \n"); MainTest.displayResultsSelf(CNGSequences, CNGmethods, "rnarna", "Na=1", "0.0001", "-CNG"); } } MELTING5.2.0/testResults/0000755000175000017500000000000012371207646014421 5ustar marinemarineMELTING5.2.0/testResults/GUBasePairsData.ods0000644000175000017500000011265012371207646020034 0ustar marinemarinePKJBl9..mimetypeapplication/vnd.oasis.opendocument.spreadsheetPKJBc̓U66meta.xml LibreOffice/3.5$Linux_x86 LibreOffice_project/350m1$Build-2Computational Neurobiology2009-06-29T15:44:10Marine 2013-02-10T16:07:499PT15M17SPKJBObjectReplacements/Object 1 \Uk13===_@fp '!$1bC@.(FDWPKAq"BW bɊ GL_lիW龕#9INwͭ}~]sZG|7/^ξ_~<2yE|: Eyn∸Sp552 W7C f,>csݽpig]ߌFϕX+7ybɟʾ蟼?JP堿\viK'o{f`@Ǜqm%<>њw,;.Ew}7ux\&nً͟(D+\ 96i+k\%v𿊷&m-( $b8G~m!uME=7PHՄXoC _obUd5pi`Ud5p"kVEZ KҬNӟfUd5p~j%"k-YYkMMםqJT:z>1'AɃiVEZ {r FiX<Ahym F7t*֚>0HM#a a4]7V>0HM; 4 4 4 4 4 4 4 4}s a4]2 f]:;:v ė7Er7Dc0OP0ķf.?wǎۭ_SKR|{UDdji1X$ic3TA\),3y=d HQ8@Y2ld  A0xX4۫ފ@Y2ld  A(#@z.AfIN2ʰA)he,%SY*-A%e"T Z2#ܯ/qY2KrBQ LA$J<߁'>'e܌A&V C )Գp!^e{ , AF62 nT#h@Y2ld  A!~OզsY2KrBQ LA$hJ]{tmg@Y2ld  A7Gx=@Y2ld  AobwUpT5c,~%9!(Avi|ȉxT $'e 4@^hX9+q|@Y2ld  AO#x?OSGs\̒da S 8JیvJ$e{ , AF62 Z/auKXs%9VKKrXRRA$hކ&|=d HYMm;x6@Y2ld  APf.M(qg3cM(͚I5iC ڎFi{~@Y2ld  A _ySY2KrBQ LA$O`q8@Y2ld  AGVd $'e 4@FǢSq<@Y2ld  A'"؟F[~< p\= $'e 4@^CQ,~%9!(At?NAO,~%9!(A2`R]5@Y2ld  Ask"y.AfIN2ʰA)hn_"7\̒da S /UE&WsY2KrBQ LA$hl+B[h~{ $'eX !h=3֍S(&.AfIN2ʰA)hݔX~mj,~%9!(AAO'gGwe,~%9!(Aݳ3p܇v[# $'e 4@^F/^qY2KrBQ LA$j:<_\̒da S Zȗ ȗ,o=d +w3 %(Q<߉<4qY2KrBQ LA$,Ofy8@Y2ld  A7cOL#&#,~%9!(AD?]vy3ەlWsiI~\R_=  A[qMƩ^hfE$ʊ!h哽e*{*{]ZZ\Kʰukxo&j=d H&W8}@Y2ld  Aq)<š, $'e 4@zvpe16L0JK+NW$銥|~x4%L/ aj96C<3pK82 tK^rl  a*Nw|j5;rZ@^rl  axg!p:d)/IAaziNS˱A6xQR 3 '8m~Ҝc0m g9,'Õ =0iH%'˥d(,WʗIs9Ks3iXÔ$vf8CN+mP@^rl  at1XS _$vC|_,g KsBZ ´$p2,'r6z9!L-aFIypiYN+S2P@^rl  awCfdRnD+KsBZ ´$'q'3P@^rl  aW.Yɀk$=0iH%dɂx KsBZ ´$wf9CYN&,m({ L/ aj960J*|a dRޝBҜc0m ;zx.a,'+'+,=0iH%-^dq2c)gP@^rl  aԸ+ɎNsc)?^zkjinr+H%=ޑd j8ߟBҜc0m Gg8YN,kP04' L<@(iJNF%'SޑP@^rl  aT:N<>ɖ< KsBZ ´$.?'cdR'e~ϷFziNS˱A6xQR NLPf)7fP04' L<@vvƷIvwҜc0m 8)yN,=0iH%}'AKJ({ L/ aj960J MPuYN-e:KҜc0m ѷ9ѵLZP@^rl  aTM_'8t^rl  at'ޔdR\ z9!L-=$R?dճk9Y秡P04' L<@(i5ntYK8|[Ҝc0m dםqk)'{I4' L<@(5 ZN-evaziNS˱A6xQRYN,'˖fP04' L<@(i'~#ɴ7N\R/ aj960J4'۾mKi({ L/ aj9V  atqqK4=0iH%宪dWqn)_BҜc0m ݫdoTs2o)﭂BҜc%'2x X^q,p2g2 \;jPcU-͊VWe ;|᫨FIw{RL\K;9!L-aFIw9xO-'4=0iH%?K,=0iH%%NsӜ\jP04' L<@(ik9qGdR> KsBZ ´y wr_ =B '/6IŊ^Afy`2lvݵV΁2I+{^L_Ĺ[Ҝc0m iNj.VaziNS˱A6xQ*!QIŊʘ9!L-aFITIŊ1n KsBZ ´$[wrRs~:-aziNS˱A6x-˰s,Y9KsFJ-4$lerpR5X/39!L-av%NB$Q'F%V%܌aZ9V0e )IAd'VI%L/ aj960/+0iHiyN8GMOw9KsBZ ´$l*BidgĊҜc0m ; 8ܒ݃'7'Vs0iH؛Gm~1U1n KsBZ ´$g3Q*TĊfú[Ҝc0m {n$-ٮZg+~V\Ҝc0m {O>%V٘9!L-aq&NBȾ/%VoK9!L-aFKu_6Kxb5+:iV\UrljH%#KsKsBZ ´$&ܚxHv:jN/s0iH.Ns͉ٝs~V+ܬkXYW 'ۄ;c-1L/ aj96z($iH!L/ aj96#&A:+~KsBZ ´$#CdJ&_9pK^rl  a5٥8!_ 4' L<@NDBdWp\}b04' L<@膎g7vQϪ9pK^rl  az9Ov =X_g KsBZ ´$e JUĊV9!L-a69O)'VҜc0m 05=Ċk+Ҝc0m Wpx% +~ziNS˱A6xm'1)++aziNS˱rMe {e℄l NwiJ|/0iHM)MsqCMb3}4' L<@¶RLJք2we+~V\Ҝc0m {@.f5&V[|/0iH8Ԟ9su1n KsBZ ´$ⴗj+~*0iHJfZ)\R/ aj9V  aKP==M?aziNS˱A6xi.YNK=V9!L-av3x@'wH/k64' L<@ëggb?azi*c50]B?wFKs⪕ceU<@ۍi K|YXo3KsvJ5$l[+6<}''%V%Ҝc0m ۂKQ*UєX_[#4' L<@{vlb?j^rl  a9^NhTbşsKsBZ ´$lSCMѐX{^rl ^DO7ժқj~qv@1Jgc=lH M2q ܹ&"w޹g| ہzw.^`y>cƂdѿk3T=x5.]qѪ_Ԋq7U]hCȬ7b|>ׇ犨r ÿ[!z$81j7UP)nK-U9hZпj [kz.^BG:C䃴ṅ ^2d/L9H{ M O6 6%0u^z [^6d/L;H{ '!{=i/k,c^>d/L?H{/tdt@m}_g'FowkM|js@_f}␠O^Lx-)u]ÊW /ZSkDū*WU.^*^US*]xU*^Օ-^UW*W*_U] ūW5UxըUWj-xUW[#WYjLU.W pa z;^w=8wڲ_Vz, "D/Znh|#Lޔվ3躑PL{/gyHJ=ٙ-ZP9 Ur{%PB&;71'q9}oO;J˩q9y;X;%vnF#"VHyIg* 1Ճkm]7d *>z1?2|?`~`3UgмDX ~Ql nq !7"ͽ.vf&MA-9: +v9 ֠@ƒ6^IJs+^/c<J]Z+yM{'=^)^zq&n`wbC"d N''#_ѱff|n6B=]v |:oݭY>|}}jrEDg+WKߤ]#?ţ0^E(=>5 VW>6U}!F_{w#EKǕ{Xz?ӳDv7KE8tTKClo|*:i# >^Ugޏ, ׺,u=ZVXq/UPKJuenPKJB settings.xmlY]s:}`N'$4`7a/H22ı1Vf>%X޳~.}Vy˪[.zO[zf}nɄ`{>pU~EV8v|ܲBm$J\1{m{,~(hY3V[,G#Z:ݼ"i^U۪IQ$R8>X?[[iX6_}VR~qdZ*9œ׬42T12e)WVd/L_S4OӃᯁNg7UU=x/ QZ<â%̔JQB4M9"# }.`ԿH^($[T'5ł4z4FA W9z iBQz,m w\EB>pOޒk;q˥ jBD߈H=aau]E}@͂ W&{ȀpD)o-g*O~0y7>egY;[QGqdFQtT. 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