pax_global_header 0000666 0000000 0000000 00000000064 14761331470 0014520 g ustar 00root root 0000000 0000000 52 comment=b09176fd36d8d1d954def169d8c642f963c1d089
ShelXFile-21/ 0000775 0000000 0000000 00000000000 14761331470 0013127 5 ustar 00root root 0000000 0000000 ShelXFile-21/.DS_Store 0000664 0000000 0000000 00000014004 14761331470 0014611 0 ustar 00root root 0000000 0000000 Bud1 ‡ x f i l efd s h e l x f i l efdscbool s h e l x f i l evSrnlong t e s t sfdscbool @ € @ € @ € @ E ‡ DSDB ` @ € @ € @ ShelXFile-21/.gitattributes 0000664 0000000 0000000 00000000102 14761331470 0016013 0 ustar 00root root 0000000 0000000 # Auto detect text files and perform LF normalization
* text=auto
ShelXFile-21/.github/ 0000775 0000000 0000000 00000000000 14761331470 0014467 5 ustar 00root root 0000000 0000000 ShelXFile-21/.github/ISSUE_TEMPLATE/ 0000775 0000000 0000000 00000000000 14761331470 0016652 5 ustar 00root root 0000000 0000000 ShelXFile-21/.github/ISSUE_TEMPLATE/Feature_request.md 0000664 0000000 0000000 00000001060 14761331470 0022334 0 ustar 00root root 0000000 0000000 ---
name: Feature request
about: Suggest an idea for this project
---
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A clear and concise description of any alternative solutions or features you've considered.
**Additional context**
Add any other context or screenshots about the feature request here.
ShelXFile-21/.github/ISSUE_TEMPLATE/bug_report.md 0000664 0000000 0000000 00000001140 14761331470 0021340 0 ustar 00root root 0000000 0000000 ---
name: Bug report
about: Create a report to help us improve
---
**Describe the bug**
A clear and concise description of what the bug is.
**To Reproduce**
Steps to reproduce the behavior:
1. Go to '...'
2. Click on '....'
3. Scroll down to '....'
4. See error
**Expected behavior**
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**Screenshots**
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**Additional context**
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ShelXFile-21/.github/ISSUE_TEMPLATE/feature_request.md 0000664 0000000 0000000 00000001060 14761331470 0022374 0 ustar 00root root 0000000 0000000 ---
name: Feature request
about: Suggest an idea for this project
---
**Is your feature request related to a problem? Please describe.**
A clear and concise description of what the problem is. Ex. I'm always frustrated when [...]
**Describe the solution you'd like**
A clear and concise description of what you want to happen.
**Describe alternatives you've considered**
A clear and concise description of any alternative solutions or features you've considered.
**Additional context**
Add any other context or screenshots about the feature request here.
ShelXFile-21/.github/workflows/ 0000775 0000000 0000000 00000000000 14761331470 0016524 5 ustar 00root root 0000000 0000000 ShelXFile-21/.github/workflows/python-dist.yml 0000664 0000000 0000000 00000001740 14761331470 0021533 0 ustar 00root root 0000000 0000000 name: publish
on:
push:
tags:
- '*'
jobs:
build:
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- uses: actions/setup-python@v5
with:
python-version: 3.11
- run: |
python -m pip install --upgrade pip
pip install -r requirements.txt
pip install --upgrade setuptools
pip install --upgrade twine
pip install --upgrade build
python -m build
- uses: actions/upload-artifact@v4
with:
path: ./dist
pypi-publish:
needs: [ 'build' ]
environment: 'publish'
name: upload release to PyPI
runs-on: ubuntu-latest
permissions:
# IMPORTANT: this permission is mandatory for trusted publishing
id-token: write
steps:
- uses: actions/download-artifact@v4
- name: Publish package distributions to PyPI
uses: pypa/gh-action-pypi-publish@release/v1
with:
packages_dir: artifact/ ShelXFile-21/.github/workflows/unit-tests.yml 0000664 0000000 0000000 00000003266 14761331470 0021375 0 ustar 00root root 0000000 0000000 # This workflow will install Python dependencies, run tests and lint with a variety of Python versions
# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
name: Unit tests
on:
push:
branches: [ master ]
pull_request:
branches: [ master ]
jobs:
build:
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
python-version: [ "3.9", "3.10", "3.11", "3.12", "3.13" ]
os: [ windows-latest, ubuntu-latest ]
steps:
- uses: actions/checkout@v4
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v5
with:
python-version: ${{ matrix.python-version }}
architecture: x64
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install -e .
python -m pip install flake8 pytest
- name: Lint with flake8
run: |
# stop the build if there are Python syntax errors or undefined names
flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics --ignore=E203,E127
# exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics --ignore=E203
- name: Test with Pytest
run: |
# Install shelxl
mkdir -p ${HOME}/.local/bin
echo ${HOME}/.local/bin >> $GITHUB_PATH
curl -o ${HOME}/.local/bin/shelxl https://dkratzert.de/files/shelx/shelxl
chmod a+x ${HOME}/.local/bin/shelxl
# run tests
#cd shelxfile
pytest .
ShelXFile-21/.gitignore 0000664 0000000 0000000 00000002752 14761331470 0015125 0 ustar 00root root 0000000 0000000 # by DK
.idea/
shelXlesaves/
# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
*$py.class
# C extensions
*.so
# Distribution / packaging
.Python
build/
develop-eggs/
dist/
downloads/
eggs/
.eggs/
lib/
lib64/
parts/
sdist/
var/
wheels/
*.egg-info/
.installed.cfg
*.egg
MANIFEST
# PyInstaller
# Usually these files are written by a python script from a template
# before PyInstaller builds the exe, so as to inject date/other infos into it.
*.manifest
*.spec
# Installer logs
pip-log.txt
pip-delete-this-directory.txt
# Unit test / coverage reports
htmlcov/
.tox/
.coverage
.coverage.*
.cache
nosetests.xml
coverage.xml
*.cover
.hypothesis/
.pytest_cache/
# Translations
*.mo
*.pot
# Django stuff:
*.log
local_settings.py
db.sqlite3
# Flask stuff:
instance/
.webassets-cache
# Scrapy stuff:
.scrapy
# Sphinx documentation
docs/_build/
# PyBuilder
target/
# Jupyter Notebook
.ipynb_checkpoints
# pyenv
.python-version
# celery beat schedule file
celerybeat-schedule
# SageMath parsed files
*.sage.py
# Environments
.env
.venv
env/
venv/
ENV/
env.bak/
venv.bak/
# Spyder project settings
.spyderproject
.spyproject
# Rope project settings
.ropeproject
# mkdocs documentation
/site
# mypy
.mypy_cache/
.idea/codeStyles/codeStyleConfig.xml
.idea/codeStyles/Project.xml
.idea/vcs.xml
test.ins
shelxfile/tests/shxsaves/
*.shx-bak
shelxfile/tests/p21c.ins
shelxfile/tests/p21c.lst
*.fcf
shelxfile/tests/p21c.cif
test.res
shelxfile/libvector_length.dylib
dsr-log.lst
testr.res
.DS_Store
ShelXFile-21/.idea/ 0000775 0000000 0000000 00000000000 14761331470 0014107 5 ustar 00root root 0000000 0000000 ShelXFile-21/.idea/codeStyles/ 0000775 0000000 0000000 00000000000 14761331470 0016225 5 ustar 00root root 0000000 0000000 ShelXFile-21/.idea/codeStyles/Project.xml 0000664 0000000 0000000 00000000416 14761331470 0020356 0 ustar 00root root 0000000 0000000
ShelXFile-21/.idea/codeStyles/codeStyleConfig.xml 0000664 0000000 0000000 00000000216 14761331470 0022027 0 ustar 00root root 0000000 0000000
ShelXFile-21/.idea/vcs.xml 0000664 0000000 0000000 00000000264 14761331470 0015426 0 ustar 00root root 0000000 0000000
ShelXFile-21/LICENSE.md 0000664 0000000 0000000 00000002057 14761331470 0014537 0 ustar 00root root 0000000 0000000 MIT License
Copyright (c) 2018 Daniel Kratzert
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.
THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE. ShelXFile-21/README.md 0000664 0000000 0000000 00000016640 14761331470 0014415 0 ustar 00root root 0000000 0000000 # Shelxfile
[](https://github.com/dkratzert/ShelXFile/actions/workflows/unit-tests.yml)
This is a full implementation of the SHELXL[[1](https://github.com/dkratzert/Shelxfile/blob/master/README.md#references)] file syntax. Additionally it is able to edit SHELX properties using Python.
The implementation is Python3-only and supports SHELXL after 2017 (You should not use old versions anyway).
Shelxfile may eventually become a new heart of DSR[[2](https://github.com/dkratzert/Shelxfile/blob/master/README.md#references)] and is already used as file parser in StructureFinder[[3](https://github.com/dkratzert/Shelxfile/blob/master/README.md#references)].
Shelxfile always keeps the file order intact. Every SHELX instruction like DFIX or an atom is stored as an class object in the list Shelxfile.\_reslist. When writing the Shelxfile content to disk, it wites the \_reslist content to disk.
Shelxfile tries to detect all possible syntax errors that SHELXL would not like either. If Shelxfile.DEBUG is True, more output about syntax and other errors are printed out. Otherwise, the parser is quiet except for really severe errors like a missing unit cell.
Not every part of Shelxfile is complete, for example it will not recognize if you add restraints with atom names that are not in the SHELX file. Please help me improving it!
**Source Code**
[You can find the ShelXfile source code at GitHub](https://github.com/dkratzert/ShelXFile).
Examples:
```python
pip install shelxfile
>>> from shelxfile import Shelxfile
>>> shx = Shelxfile(verbose=True) # or debug=True, debug will halt on errors.
>>> shx.read_file('src/tests/resources/p21c.res') # or .read_string()
>>> shx.cell
CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90
>>> list(shx.cell)
[10.5086, 20.9035, 20.5072, 90.0, 94.13, 90.0]
>>> shx.cell.volume
4493.047384590458
>>> shx.cell.a
10.5086
>>> shx.to_cif('test.cif')
# Writes a CIF file from the content of p21c.res
# You can overwrite any parameter in a shelx file:
>>> shx.plan
PLAN 20
>>> shx.plan.npeaks
20
>>> shx.plan.set('PLAN 30')
>>> shx.plan
PLAN 30
>>> shx.atoms
O1 3 0.074835 0.238436 0.402457 -31.00000 0.01579 0.03095 0.01852 -0.00468 -0.00210 0.01153
C1 1 0.028576 0.234542 0.337234 -31.00000 0.02311 0.03617 0.01096 -0.01000 0.00201 0.00356
C2 1 0.121540 0.194460 0.298291 -31.00000 0.02960 0.04586 0.01555 -0.00485 -0.00023 0.01102
F
...
>>> shx.atoms.hydrogen_atoms
[Atom ID: 81, Atom ID: 88, Atom ID: 95, ... ]
>>> shx.atoms.hydrogen_atoms[1].name
'H32'
>>> shx.atoms.n_hydrogen_atoms
24
# Atoms with a riding model e.g. hydrogen atom riding on a carbon atom:
>>> shx.atoms.riding_atoms
[Atom ID: 81, Atom ID: 88, Atom ID: 95, ... ]
>>> a = shx.atoms.get_atom_by_name('F1_2') # Atom F1 in residue 2
>>> a
Atom ID: 258 # <- The Atom ID is the index number in the Shelxfile._reslist list
>>> str(a)
'F1 4 0.245205 0.192674 0.649231 -21.00000 0.05143 0.03826 0.03193 -0.00579 -0.01865 -0.00485'
>>> a.to_isotropic()
>>> str(a)
'F1 4 0.245205 0.192674 0.649231 -21.00000 0.04000'
>>> a.position # position in the SHELX .res file
273
>>> str(shx._reslist[273]) # In regular code, do not access shx._reslist directly!
'F1 4 0.245205 0.192674 0.649231 -21.00000 0.04000'
>>> a.name
'F1'
>>> a.element
'F'
# Introduce a new element
>>> a.element = 'Na'
>>> shx.sfac_table
SFAC C H O F Al Ga Na
>>> a.resinum
2
>>> a.part
2
>>> shx.sfac2elem(4)
'F'
>>> shx.elem2sfac('F')
4
>>> a.find_atoms_around(dist=2.0, only_part=1)
[Atom ID: 254, Atom ID: 256, Atom ID: 260] # Found some atoms
>>> [str(x) for x in a.find_atoms_around(dist=2.2, only_part=2)]
['C2 1 0.192984 0.140449 0.621265 -21.00000 0.04315 0.02747 0.02385 0.00686 -0.00757 0.00126',
'F2 4 0.264027 0.090306 0.642441 -21.00000 0.06073 0.04450 0.03972 0.01630 -0.01260 0.01460',
'F3 4 0.078582 0.131920 0.643529 -21.00000 0.05691 0.04955 0.03374 0.01040 0.01881 0.00375']
>>> a.cart_coords
[1.617897551082389, 4.027560959000001, 13.279336538026433]
>>> a.frac_coords
[0.245205, 0.192674, 0.649231]
>>> a.occupancy
1.0
>>> a.sfac_num
4
>>>[x for x in a.find_atoms_around(dist=2.5, only_part=2)]
[Atom ID: 254, Atom ID: 256, Atom ID: 260, Atom ID: 262]
>>> for x in a.find_atoms_around(dist=2.5, only_part=2):
... x.delete()
>>> [x for x in a.find_atoms_around(dist=2.5, only_part=2)]
[] # Atoms are now deleted from shx._reslist.
>>> shx.restraints
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
...
>>> shx.restraints[1]
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
str(shx.restraints[1])
'SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4'
shx.restraints[1].residue_class
'CCF3'
# The residue class 'CCF3' has three residues with these numbers:
>>> shx.restraints[1].residue_number
[4, 1, 2]
# The esd of the SADI restraint:
shx.restraints[1].s
0.02
```
Writes current shx object to test.ins
All lines in Shelxfile._reslist get wrapped after 79 characters with " =\n " as
specified by SHELXL during the file writing.
```python
>>> shx.write_shelx_file('test.ins')
```
No matter if you loaded a .res or .ins file with refine(), SHELXL refines the structure of the Shelxfile() object:
```python
>>> shx.insert_anis()
>>> shx.refine(2)
Running SHELXL with "/usr/local/bin/shelxl -b3000 /Users/daniel/GitHub/Shelxfile/tests/p21c" and "L.S. 2"
wR2 = 0.1143 before cycle 1 for 10786 data and 945 / 945 parameters
wR2 = 0.1025 before cycle 2 for 10786 data and 945 / 945 parameters
wR2 = 0.1006 before cycle 3 for 10786 data and 0 / 945 parameters
SHELXL Version 2018/3
```
```python
# Symmcards that are implied by lattice symmetry are generated on-the-fly:
>>> shx.symmcards
| 1 0 0| | 0.0|
| 0 1 0| + | 0.0|
| 0 0 1| | 0.0|
|-1 0 0| | 0.0|
| 0 -1 0| + | 0.0|
| 0 0 -1| | 0.0|
|-1 0 0| | 0.0|
| 0 1 0| + | 0.5|
| 0 0 -1| | 0.5|
| 1 0 0| | 0.0|
| 0 -1 0| + |-0.5|
| 0 0 1| |-0.5|
# Complete or "grow" structures with higher symmetry:
>>> shx = Shelxfile('./tests/p-31c.res')
len(shx.atoms)
88
p = shx.grow()
len(p)
208
# The (bond) angle between three atoms:
>>> at1 = shx.atoms.get_atom_by_name('O1_4')
>>> at2 = shx.atoms.get_atom_by_name('C1_4')
>>> at3 = shx.atoms.get_atom_by_name('C2_4')
>>> shx.atoms.angle(at1, at2, at3)
109.688123
# The torsion angle between four atoms:
>>> at1 = shx.atoms.get_atom_by_name('O1')
>>> at2 = shx.atoms.get_atom_by_name('C1')
>>> at3 = shx.atoms.get_atom_by_name('C2')
>>> at4 = shx.atoms.get_atom_by_name('F1')
>>> shx.atoms.torsion_angle(at1, at2, at3, at4)
74.095731
```
and many more...
## References
[1] http://shelx.uni-goettingen.de/, G. M. Sheldrick, Acta Cryst. (2015). C71, 3-8.
https://doi.org/10.1107/S2053229614024218
[2] https://github.com/dkratzert/DSR
[3] https://github.com/dkratzert/StructureFinder
ShelXFile-21/pyproject.toml 0000664 0000000 0000000 00000002142 14761331470 0016042 0 ustar 00root root 0000000 0000000 [build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"
[project]
name = "shelxfile"
dynamic = ["version"]
authors = [
{ name = "Daniel Kratzert", email = "dkratzert@gmx.de" },
]
description = "A parser for SHELXL results files"
readme = "README.md"
requires-python = ">=3.9"
classifiers = [
"Programming Language :: Python :: 3",
"License :: OSI Approved :: MIT License",
"Operating System :: OS Independent",
"Topic :: Scientific/Engineering :: Chemistry",
"Development Status :: 5 - Production/Stable",
"Programming Language :: Python :: 3",
]
dependencies = []
[project.urls]
"Homepage" = "https://dkratzert.de/shelxfile.html"
"Bug Tracker" = "https://github.com/dkratzert/ShelXFile/issues"
[tool.hatch.version]
path = "shelxfile/version.py"
pattern = "VERSION\\s*=\\s*'(?P\\d+\\.{0,1}\\d{0,1})'"
[tool.hatch.build.targets.sdist]
only-include = ["shelxfile"]
exclude = [
"/.github",
"/test-data",
"/scripts",
"/setup",
"/tests",
"/docs",
"/requirements-devel.txt",
"/requirements.txt",
"/make_release.sh",
"/venv*",
]
ShelXFile-21/requirements.txt 0000664 0000000 0000000 00000000032 14761331470 0016406 0 ustar 00root root 0000000 0000000 # No external requirements ShelXFile-21/scripts/ 0000775 0000000 0000000 00000000000 14761331470 0014616 5 ustar 00root root 0000000 0000000 ShelXFile-21/scripts/make_distribution.bat 0000664 0000000 0000000 00000000274 14761331470 0021025 0 ustar 00root root 0000000 0000000 call venv\Scripts\activate.bat
del /Q dist\*
del /q /s shelxfile.egg-info
pip install --upgrade setuptools
venv\Scripts\python -m build
rem python3 -m twine upload --repository pypi dist\* ShelXFile-21/scripts/make_distribution.sh 0000664 0000000 0000000 00000000303 14761331470 0020662 0 ustar 00root root 0000000 0000000 # run from project root
source venv/bin/activate
rm -Rf dist
rm -Rf shelxfile.egg-info
pip install pip -U
pip install --upgrade setuptools
python3 -m pip install --upgrade build
python3 -m build
ShelXFile-21/scripts/upload_to_pypi.bat 0000664 0000000 0000000 00000000226 14761331470 0020335 0 ustar 00root root 0000000 0000000 call venv\Scripts\activate.bat
venv\Scripts\pip install twine
venv\Scripts\python -m twine upload --repository pypi dist\*
echo "Now add a Git tag!" ShelXFile-21/scripts/upload_to_pypi.sh 0000664 0000000 0000000 00000000371 14761331470 0020202 0 ustar 00root root 0000000 0000000 ####
source venv/bin/activate
python3 -m twine upload --repository shelxfile dist/*
#VERSION="$(cat ./setup.cfg | grep version | cut -d' ' -f3)"
#git tag v$VERSION
echo "Tag pushed, a release should appear on https://test.pypi.org/project/shelxfile" ShelXFile-21/scripts/upload_to_test-pypi.sh 0000664 0000000 0000000 00000000065 14761331470 0021157 0 ustar 00root root 0000000 0000000
python3 -m twine upload --repository testpypi dist/* ShelXFile-21/shelxfile/ 0000775 0000000 0000000 00000000000 14761331470 0015112 5 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/__init__.py 0000664 0000000 0000000 00000000131 14761331470 0017216 0 ustar 00root root 0000000 0000000 from shelxfile.shelx.shelx import Shelxfile
from shelxfile.shelx.shelx import __version__ ShelXFile-21/shelxfile/atoms/ 0000775 0000000 0000000 00000000000 14761331470 0016235 5 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/atoms/__init__.py 0000664 0000000 0000000 00000000000 14761331470 0020334 0 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/atoms/atom.py 0000664 0000000 0000000 00000040124 14761331470 0017550 0 ustar 00root root 0000000 0000000 from contextlib import suppress
from typing import Union, List, Tuple, Optional
from shelxfile.misc import misc
with suppress(Exception):
from shelxfile import Shelxfile
from shelxfile.misc.dsrmath import atomic_distance, Array, Matrix, SymmetryElement
from shelxfile.misc.elements import get_atomic_number, get_radius_from_element
from shelxfile.misc.misc import split_fvar_and_parameter, ParseSyntaxError, frac_to_cart, ParseUnknownParam
from shelxfile.shelx.cards import PART, AFIX, RESI, CELL, Restraints
class Atom():
"""
An object holding all Properties of a shelxl atom plus some extra information like
kartesian coordinates and element type.
atomname sfac x y z sof[11] U[0.05] or U11 U22 U33 U23 U13 U12
"""
# name sfac x y z occ u11 u22 ...
_anisatomstr = '{:<5s}{:>2}{:>12.6f}{:>12.6f}{:>12.6f}{:>12.5f}{:>11.5f}{:>11.5f}' \
' {:>12.5f}{:>11.5f}{:>11.5f}{:>11.5f}' # Line wrap is handled during file write.
# name sfac x y z occ u11
_isoatomstr = '{:<5s}{:<2}{:>10.6f} {:>10.6f} {:>9.6f} {:>9.5f} {:>9.5f}'
_qpeakstr = '{:<5s}{:<2}{:>8.4f} {:>8.4f} {:>8.4f} {:>9.5f} {:<9.2f} {:<9.2f}'
_fragatomstr = '{:<5s}{:>10.6f} {:>10.6f} {:>9.6f}'
def __init__(self, shx: 'Shelxfile') -> None:
self.shx = shx
self._cell: CELL = shx.cell
self.sfac_num: int = 1
self.resi: Union[RESI, None] = None
self.part: PART = PART(shx, ['PART', '0'])
self.afix: Union[AFIX, None] = None
self._name: str = 'name' # Name without residue number like "C1"
# Site occupation factor including free variable like 31.0
self.sof: float = 11.0
# fractional coordinates:
self.x: float = 0.0
self.y: float = 0.0
self.z: float = 0.0
# cartesian coordinates:
self.xc: float = 0.0
self.yc: float = 0.0
self.zc: float = 0.0
self.qpeak: bool = False
self.peak_height: float = 0.0
self.uvals: List[float] = [0.04, 0.0, 0.0, 0.0, 0.0, 0.0] # [U] or [U11 U22 U33 U23 U13 U12]
self.U11, self.U22, self.U33, self.U23, self.U13, self.U12 = self.uvals
self.uvals_orig: List[float] = [0.04, 0.0, 0.0, 0.0, 0.0, 0.0]
self.frag_atom: bool = False
self.restraints: List[Restraints] = []
self._line_numbers = None
self._occupancy: float = 1.0
self.molindex: int = 0
# Indicates if this atom is generated by symmetry:
self.symmgen: bool = False
self.pivot: Optional[Atom] = None
def __eq__(self, other):
return self.__str__() == other.__str__()
@property
def atomid(self) -> int:
if self.symmgen:
return 0
try:
return self.shx._reslist.index(self)
except ValueError:
return 0
@property
def fullname(self) -> str:
# Name including residue number like "C1_2 or C3_0"
return f'{self.name}_{self.resinum}'
@property
def fullname_short(self) -> str:
if self.resinum == 0:
return self.name
else:
return f'{self.name}_{self.resinum}'
@property
def resiclass(self) -> str:
return self.resi.residue_class
@property
def resinum(self) -> int:
return self.resi.residue_number
@property
def chain_id(self) -> int:
return self.resi.chain_id
@property
def fvar(self) -> int:
# Be aware: fvar can be negative!
fvar, _ = split_fvar_and_parameter(self.sof)
return fvar
@property
def occupancy(self) -> float:
# Only the occupancy of the atom like 0.5 (without the free variable)
_, occ = split_fvar_and_parameter(self.sof)
# Fractional occupancy:
if abs(self.fvar) == 1:
return occ
else:
if occ > 0:
occ = self._get_positive_occupancy(occ)
else:
occ = self._get_negative_occupancy(occ)
return occ
def _get_negative_occupancy(self, occ):
try:
occ = 1 + (self.shx.fvars[self.fvar] * occ)
except IndexError:
occ = 1.0
if self.shx.debug:
raise ParseSyntaxError(debug=self.shx.debug, verbose=self.shx.verbose)
if self.shx.verbose:
print(f'*** Could not get occupancy of free variable {self.fvar} ***')
return occ
def _get_positive_occupancy(self, occ):
try:
occ = self.shx.fvars[self.fvar] * occ
except IndexError:
occ = 1.0 # Happens if the self.fvar is not defined
if self.shx.debug:
raise ParseSyntaxError(debug=self.shx.debug, verbose=self.shx.verbose)
if self.shx.verbose:
print(f'*** Could not get occupancy of free variable {self.fvar} ***')
return occ
@occupancy.setter
def occupancy(self, occ: float):
self._occupancy = occ
@property
def is_hydrogen(self) -> bool:
"""
Returns True if the current atom is a hydrogen isotope.
"""
if self.element in {'H', 'D', 'T'}:
return True
else:
return False
@property
def ishydrogen(self) -> bool:
return self.is_hydrogen
def set_atom_parameters(self, name: str = 'C', sfac_num: int = 1, coords: List[float] = None, part: PART = None,
afix: AFIX = None, resi: RESI = None, site_occupation: float = 11.0,
uvals: (list, tuple) = None,
symmgen: bool = True):
"""
Sets atom properties manually if not parsed from a SHELXL file.
"""
self.name = name
self.sfac_num = sfac_num
self.frac_coords = coords
self.x, self.y, self.z = coords[0], coords[1], coords[2]
self.xc, self.yc, self.zc = frac_to_cart(self.frac_coords, list(self._cell))
self.part = part
self.afix = afix
self.resi = resi
self.sof = site_occupation
self.uvals = uvals
self.U11, self.U22, self.U33, self.U23, self.U13, self.U12 = uvals
self.symmgen = symmgen
def set_uvals(self, uvals: List[float]) -> None:
"""
Sets u values and checks if a free variable was used.
"""
self.uvals = uvals
if sum([abs(x) for x in uvals[2:]]) > 0.000001: # 0 is Uiso and 1 q-peak height
# Handle regular atom:
for n, u in enumerate(uvals):
if abs(u) > 4.0:
fvar, uval = split_fvar_and_parameter(u)
# self.uvals[n] = uval
self.shx.fvars.set_fvar_usage(fvar)
else:
# Handle q-peak case
if abs(uvals[0]) > 4.0:
fvar, uval = split_fvar_and_parameter(uvals[0])
self.shx.fvars.set_fvar_usage(fvar)
self.U11, self.U22, self.U33, self.U23, self.U13, self.U12 = self.uvals
def parse_line(self, atline: List, list_of_lines: List, part: PART, afix: AFIX, resi: RESI) -> None:
"""
Parses the text line of an atom from SHELXL to initialize the atom parameters.
"""
uvals = [0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
self.name = atline[0][:4] # Atom names are limited to 4 characters
for n, u in enumerate(atline[6:12]):
uvals[n] = float(u)
self.uvals_orig = uvals[:]
self.set_uvals(uvals)
self._line_numbers = list_of_lines
self.part = part
self.afix = afix
self.resi = resi
self._get_part_and_occupation(atline)
self.x, self.y, self.z = self._get_atom_coordinates(atline)
self.xc, self.yc, self.zc = self._cell.o * Array(self.frac_coords)
if abs(self.uvals[1]) > 0.0 and abs(
self.uvals[2]) < 0.000001 and self.shx.hklf: # qpeaks are always behind hklf
self.peak_height = uvals[1]
self.qpeak = True
if self.shx.end: # After 'END' can only be Q-peaks!
self.qpeak = True
self.sfac_num = int(atline[1])
self.shx.fvars.set_fvar_usage(self.fvar)
self.Ucif = self.set_ucif(uvals)
# TODO: I am still unsure if this these are correct values:
self.Ustar = self.Ucif * self._cell.N * self._cell.N.T
self.Ucart = self.Ustar * self._cell.o * self._cell.o.T
self.Ueq = self.set_ueq(uvals)
# self.Uiso = self.Ueq
# transformed_u = self.transform_u_by_symmetry(2)
# print(self.name, [round(x, 6) for x in transformed_u], self.frac_coords)
def set_ueq(self, uvals):
# This is a q-peak:
if uvals[0] > 0 and not sum(uvals[2:]):
ueq = uvals[0]
# This is a hydrogen atom with negative thermal parameter:
#elif uvals[0] < 0 and not sum(uvals[1:]):
# ueq = self.pivot.Uiso * abs(uvals[0])
else:
# This is a non-hydrogen atom with an ADP
ueq = self.Ucart.trace / 3
return ueq
def set_ucif(self, uvals):
"""
SHELXL uses U(cif)
U(star) = N * U(cif) * N.T
U(cart) = A * U(star) * A.T
U(star) = R * U(star) * R^t
U(cif) = N^-1 * U(star) * (N^-1).T
U(star) = A^-1 * U(cart) * A^-1.T
"""
U11, U22, U33, U23, U13, U12 = uvals
U21 = U12
U32 = U23
U31 = U13
return Matrix([[U11, U12, U13], [U21, U22, U23], [U31, U32, U33]])
def transform_u_by_symmetry(self, symmetry_number: int):
symm = '-y, +x-y, +z'.split(',')
R = SymmetryElement(symm).matrix
Ustar_n = self.Ustar * R * R.T
Ucif_n = Ustar_n * self._cell.N.inversed * self._cell.N.inversed.T
uvals = Ucif_n
upper_diagonal = uvals.values[0][0], uvals.values[1][1], uvals.values[2][2], \
uvals.values[1][2], uvals.values[0][2], \
uvals.values[0][1]
return upper_diagonal
def _get_part_and_occupation(self, atline: List[str]) -> None:
# TODO: test all variants of PART and AFIX sof combinations:
if self.part.sof != 11.0:
if self.afix and self.afix.sof: # handles position of afix and part:
if self.afix.index > self.part.index:
self.sof = self.afix.sof
else:
self.sof = self.part.sof
elif self.afix and self.afix.sof:
if self.part.sof != 11.0:
if self.part.index > self.afix.index:
self.sof = self.part.sof
else:
self.sof = self.afix.sof
else:
self.sof = float(atline[5])
def _get_atom_coordinates(self, atline: List[str]) -> Tuple[float, float, float]:
try:
x, y, z = [float(x) for x in atline[2:5]]
except ValueError as e:
if self.shx.debug or self.shx.verbose:
print(e, 'Line:', self._line_numbers[-1])
raise ParseUnknownParam(debug=self.shx.debug, verbose=self.shx.verbose)
else:
x, y, z = 0.1, 0.1, 0.1
if abs(x) > 4:
fvar, x = split_fvar_and_parameter(x)
self.shx.fvars.set_fvar_usage(fvar)
if abs(y) > 4:
fvar, y = split_fvar_and_parameter(y)
self.shx.fvars.set_fvar_usage(fvar)
if abs(z) > 4:
fvar, z = split_fvar_and_parameter(z)
self.shx.fvars.set_fvar_usage(fvar)
return x, y, z
@property
def is_isotropic(self) -> bool:
return sum(self.uvals[1:]) == 0
@property
def uvals_as_list(self) -> List[list[float]]:
U11, U22, U33, U23, U13, U12 = self.uvals
U21 = U12
U32 = U23
U31 = U13
return [[U11, U12, U13], [U21, U22, U23], [U31, U32, U33]]
def is_npd(self) -> bool:
eigenvalues = misc.eigenvals(self.Ucart.values)
if any(ev <= 0 for ev in eigenvalues):
return True
else:
return False
@property
def element(self) -> str:
"""
Chemical element character
"""
return self.shx.sfac2elem(self.sfac_num).capitalize()
@element.setter
def element(self, new_element: str) -> None:
"""
Sets the element type of atom.
"""
sfac = self.shx.elem2sfac(new_element)
if sfac == 0:
self.shx.sfac_table.add_element(new_element)
sfac = self.shx.elem2sfac(new_element)
self.sfac_num = sfac
@property
def name(self) -> str:
return self._name
@name.setter
def name(self, new_name: str) -> None:
name_has_residue_number = new_name.split('_')[-1].isdigit()
if '_' in new_name and name_has_residue_number:
print('*** Illegal atom name. Use a name without a residue number. ***')
return
self._name = new_name
@property
def an(self) -> int:
return get_atomic_number(self.element)
@property
def radius(self) -> float:
"""
Returns the atomic covalence radius in angstrom.
"""
return get_radius_from_element(self.element)
def __iter__(self):
for x in self.__repr__().split():
yield x
def __repr__(self) -> str:
return 'Atom ID: {}'.format(self.atomid)
def __str__(self) -> str:
"""
Returns a text line of the Atom with SHELXL syntax.
:return: SHELX-formated atom string
"""
if self.afix and self.shx.frag:
# An atom from a FRAG/FEND instruction
return Atom._fragatomstr.format(self.name, self.x, self.y, self.z)
else:
if sum([abs(u) for u in self.uvals[2:]]) > 0.00001 and not self.qpeak:
# anisotropic atom
try:
return Atom._anisatomstr.format(self.name, self.sfac_num, self.x, self.y, self.z, self.sof,
*self.uvals)
except IndexError:
return 'REM Error in U values.'
else:
# isotropic atom:
if self.qpeak:
return Atom._qpeakstr.format(self.name, self.sfac_num, self.x, self.y, self.z, self.sof, 0.04,
self.peak_height)
try:
return Atom._isoatomstr.format(self.name, self.sfac_num, self.x, self.y, self.z, self.sof,
*self.uvals)
except IndexError:
return Atom._isoatomstr.format(self.name, self.sfac_num, self.x, self.y, self.z, self.sof, 0.04)
@property
def index(self) -> int:
# The position in the res file as index number (starting from 0).
return self.shx.index_of(self)
@property
def frac_coords(self) -> tuple:
return self.x, self.y, self.z
@frac_coords.setter
def frac_coords(self, coords: List[float]):
self.x, self.y, self.z = coords
@property
def cart_coords(self) -> Tuple[float, float, float]:
return self.xc, self.yc, self.zc
def delete(self):
"""
Delete atom(s) in the file.
"""
del self.shx.atoms[self.index]
self.shx.atoms._atomsdict.clear()
def to_isotropic(self) -> None:
"""
Makes the current atom isotropic.
"""
self.uvals = [0.04, 0.0, 0.0, 0.0, 0.0, 0.0]
def find_atoms_around(self, dist=1.2, only_part=0) -> List['Atom']:
"""
Finds atoms around the current atom.
"""
found = []
for at in self.shx.atoms:
if atomic_distance([self.x, self.y, self.z], [at.x, at.y, at.z], self._cell) < dist \
and self != at and at.part.n == only_part and not at.qpeak:
# only in special part and no q-peaks:
found.append(at)
return found
r'''
def get_pivot_atom(self) -> Union['Atom', None]:
"""
Returns the pivot atom (C1) of a riding hydrogen atom e.g. (H1, H2, or H3).
/H1
-C1--H2
\H3
"""
pivots = self.find_atoms_around(dist=1.2)
return pivots[0] if pivots and self.afix.mn else None'''
ShelXFile-21/shelxfile/atoms/atomic_weights/ 0000775 0000000 0000000 00000000000 14761331470 0021243 5 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/atoms/atomic_weights/LICENSE 0000664 0000000 0000000 00000002747 14761331470 0022262 0 ustar 00root root 0000000 0000000 BSD 3-Clause License
Copyright (c) 2018, Hegeman Lab
All rights reserved.
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
* Redistributions of source code must retain the above copyright notice, this
list of conditions and the following disclaimer.
* Redistributions in binary form must reproduce the above copyright notice,
this list of conditions and the following disclaimer in the documentation
and/or other materials provided with the distribution.
* Neither the name of the copyright holder nor the names of its
contributors may be used to endorse or promote products derived from
this software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
ShelXFile-21/shelxfile/atoms/atomic_weights/README.md 0000664 0000000 0000000 00000003175 14761331470 0022530 0 ustar 00root root 0000000 0000000 # atomicWeightsDecimal
A Python dictionary of atomic weights in Decimal objects.
Measurements come from IUPAC's Comission on Isotopic Abundances and Atomic Weights (IUPAC-CIAAW). This dictionary uses measurements from IUPAC-CIAWW's **Atomic weights of the elements: Review 2000**.
See [ciaaw.org](https://www.caaw.og) for updated measurements.
## Implementation
Per IUPAC-CIAAW, only elements with stable isotopes are included.
Using an element's chemical symbol (e.g., `"H"`) as a key returns a sub-dictionary. The sub-dictionary contains two keys (1) `standard` for the atomic weight and (2) `abundant` for the atomic mass of the element's most-abundant isotope.
`Standard atomic weight` or `atomic weight` refers to the weighted average mass of an element's isotopes.
The `most-abundant isoptope` of an element is important for high resolution mass sepctromentry. For biologically relevant molecules, an elements most-abundant isotope is usually the lightest isotope. An `exact mass` can be calculated from these values.
Tab characters are used as whitespace in the dictionary to simplify regex manipulation.
A for loop iterates through all chemical element's weights.
## Caution
Care should be taken when applying these measurements. Standard weights may not be applicable to high-resolution mass spectrometry. Some elements have multiple stable isotopes with similar relative abundances. For instance, 50.69% of Bromine is 79Br and the other 49.31% is 81Br. Chlorine's isotope abundances are particularily relevant to biochemists: 75.76% 35Cl (`34.9688527 71 Da`) and 24.24% 37Cl (`36.96590260 Da`). ShelXFile-21/shelxfile/atoms/atomic_weights/atomicWeightsDecimal.py 0000664 0000000 0000000 00000030325 14761331470 0025706 0 ustar 00root root 0000000 0000000 # A Python dictionary of atomic weights in Decimal
from decimal import Decimal
atomicWeightsDecimal = {
"H" : {
"standard": Decimal((0, (1, 0, 0, 7, 9, 4), -5)),
"abundant": Decimal((0, (1, 0, 0, 7, 8, 2, 5, 0, 3, 1, 9), -10))
},
"He": {
"standard": Decimal((0, (4, 0, 0, 2, 6, 0, 2), -6)),
"abundant": Decimal((0, (4, 0, 0, 2, 6, 0, 3, 2, 4, 9, 7), -10))
},
"Li": {
"standard": Decimal((0, (6, 9, 4, 1), -3)),
"abundant": Decimal((0, (7, 0, 1, 6, 0, 0, 4, 1), -7))
},
"Be": {
"standard": Decimal((0, (9, 0, 1, 2, 1, 8, 2), -6)),
"abundant": Decimal((0, (9, 0, 1, 2, 1, 8, 2, 2), -7))
},
"B" : {
"standard": Decimal((0, (1, 0, 8, 1, 1), -3)),
"abundant": Decimal((0, (1, 1, 0, 0, 9, 3, 0, 5, 5), -7))
},
"C" : {
"standard": Decimal((0, (1, 2, 0, 1, 0, 7), -4)),
"abundant": Decimal((0, (1, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0), -10))
},
"N" : {
"standard": Decimal((0, (1, 4, 0, 0, 6, 7), -4)),
"abundant": Decimal((0, (1, 4, 0, 0, 3, 0, 7, 4, 0, 0, 7, 4), -10))
},
"O" : {
"standard": Decimal((0, (1, 5, 9, 9, 9, 4), -4)),
"abundant": Decimal((0, (1, 5, 9, 9, 4, 9, 1, 4, 6, 2, 2, 3), -10))
},
"F" : {
"standard": Decimal((0, (1, 8, 9, 9, 8, 4, 0, 3, 2), -7)),
"abundant": Decimal((0, (1, 8, 9, 9, 8, 4, 0, 3, 2, 0), -8))
},
"Ne": {
"standard": Decimal((0, (2, 0, 1, 7, 9, 7), -5)),
"abundant": Decimal((0, (1, 9, 9, 9, 2, 4, 4, 0, 1, 7, 6), -9))
},
"Na": {
"standard": Decimal((0, (2, 2, 9, 8, 9, 7, 7, 0), -6)),
"abundant": Decimal((0, (2, 2, 9, 8, 9, 7, 6, 9, 6, 6), -8))
},
"Mg": {
"standard": Decimal((0, (2, 4, 3, 0, 5, 0), -4)),
"abundant": Decimal((0, (2, 3, 9, 8, 5, 0, 4, 1, 8, 7), -8))
},
"Al": {
"standard": Decimal((0, (2, 6, 9, 8, 1, 5, 3, 8), -6)),
"abundant": Decimal((0, (2, 6, 9, 8, 1, 5, 3, 8, 4, 1), -8))
},
"Si": {
"standard": Decimal((0, (2, 8, 0, 8, 5, 5), -4)),
"abundant": Decimal((0, (2, 7, 9, 7, 6, 9, 2, 6, 4, 9), -8))
},
"P" : {
"standard": Decimal((0, (3, 0, 9, 7, 3, 7, 6, 1), -6)),
"abundant": Decimal((0, (3, 0, 9, 7, 3, 7, 6, 1, 4, 9), -8))
},
"S" : {
"standard": Decimal((0, (3, 2, 0, 6, 5), -3)),
"abundant": Decimal((0, (3, 1, 9, 7, 2, 0, 7, 0, 7, 3), -8))
},
"Cl": {
"standard": Decimal((0, (3, 5, 4, 5, 3), -3)),
"abundant": Decimal((0, (3, 4, 9, 6, 8, 8, 5, 2, 7, 1), -8))
},
"Ar": {
"standard": Decimal((0, (3, 9, 9, 4, 8), -3)),
"abundant": Decimal((0, (3, 9, 9, 6, 2, 3, 8, 3, 1, 2, 4), -9))
},
"K" : {
"standard": Decimal((0, (3, 9, 0, 9, 8, 3), -4)),
"abundant": Decimal((0, (3, 8, 9, 6, 3, 7, 0, 6, 9), -7))
},
"Ca": {
"standard": Decimal((0, (4, 0, 0, 7, 8), -3)),
"abundant": Decimal((0, (3, 9, 9, 6, 2, 5, 9, 1, 2), -7))
},
"Sc": {
"standard": Decimal((0, (4, 4, 9, 5, 5, 9, 1, 0), -6)),
"abundant": Decimal((0, (4, 4, 9, 5, 5, 9, 1, 0, 2), -7))
},
"Ti": {
"standard": Decimal((0, (4, 7, 8, 6, 7), -3)),
"abundant": Decimal((0, (4, 7, 9, 4, 7, 9, 4, 7, 0), -7))
},
"V" : {
"standard": Decimal((0, (5, 0, 9, 4, 1, 5), -4)),
"abundant": Decimal((0, (5, 0, 9, 4, 3, 9, 6, 3, 5), -7))
},
"Cr": {
"standard": Decimal((0, (5, 1, 9, 9, 6, 1), -4)),
"abundant": Decimal((0, (5, 1, 9, 4, 0, 5, 1, 1, 5), -7))
},
"Mn": {
"standard": Decimal((0, (5, 4, 9, 3, 8, 0, 4, 9), -6)),
"abundant": Decimal((0, (5, 4, 9, 3, 8, 0, 4, 9, 3), -7))
},
"Fe": {
"standard": Decimal((0, (5, 5, 8, 4, 5), -3)),
"abundant": Decimal((0, (5, 5, 9, 3, 4, 9, 4, 1, 8), -7))
},
"Co": {
"standard": Decimal((0, (5, 8, 9, 3, 3, 2, 0, 0), -6)),
"abundant": Decimal((0, (5, 8, 9, 3, 3, 1, 9, 9, 9), -7))
},
"Ni": {
"standard": Decimal((0, (5, 8, 6, 9, 3, 4), -4)),
"abundant": Decimal((0, (5, 7, 9, 3, 5, 3, 4, 7, 7), -7))
},
"Cu": {
"standard": Decimal((0, (6, 3, 5, 4, 6), -3)),
"abundant": Decimal((0, (6, 2, 9, 2, 9, 6, 0, 0, 7), -7))
},
"Zn": {
"standard": Decimal((0, (6, 5, 4, 0, 9), -3)),
"abundant": Decimal((0, (6, 3, 9, 2, 9, 1, 4, 6, 1), -7))
},
"Ga": {
"standard": Decimal((0, (6, 9, 7, 2, 3), -3)),
"abundant": Decimal((0, (6, 8, 9, 2, 5, 5, 8, 1), -6))
},
"Ge": {
"standard": Decimal((0, (7, 2, 6, 4), -2)),
"abundant": Decimal((0, (7, 3, 9, 2, 1, 1, 7, 8, 4), -7))
},
"As": {
"standard": Decimal((0, (7, 4, 9, 2, 1, 6, 0), -5)),
"abundant": Decimal((0, (7, 4, 9, 2, 1, 5, 9, 6, 6), -7))
},
"Se": {
"standard": Decimal((0, (7, 8, 9, 6), -2)),
"abundant": Decimal((0, (7, 7, 9, 1, 6, 5, 2, 2, 1), -7))
},
"Br": {
"standard": Decimal((0, (7, 9, 9, 0, 4), -3)),
"abundant": Decimal((0, (7, 8, 9, 1, 8, 3, 3, 7, 9), -7))
},
"Kr": {
"standard": Decimal((0, (8, 3, 7, 9, 8), -3)),
"abundant": Decimal((0, (8, 3, 9, 1, 1, 5, 0, 8), -6))
},
"Rb": {
"standard": Decimal((0, (8, 5, 4, 6, 7, 8), -4)),
"abundant": Decimal((0, (8, 4, 9, 1, 1, 7, 9, 2, 4), -7))
},
"Sr": {
"standard": Decimal((0, (8, 7, 6, 2), -2)),
"abundant": Decimal((0, (8, 7, 9, 0, 5, 6, 1, 6, 7), -7))
},
"Y" : {
"standard": Decimal((0, (8, 8, 9, 0, 5, 8, 5), -5)),
"abundant": Decimal((0, (8, 8, 9, 0, 5, 8, 4, 8, 5), -7))
},
"Zr": {
"standard": Decimal((0, (9, 1, 2, 2, 4), -3)),
"abundant": Decimal((0, (8, 9, 9, 0, 4, 7, 0, 2, 2), -7))
},
"Nb": {
"standard": Decimal((0, (9, 2, 9, 0, 6, 3, 8), -5)),
"abundant": Decimal((0, (9, 2, 9, 0, 6, 3, 7, 6, 2), -7))
},
"Mo": {
"standard": Decimal((0, (9, 5, 9, 4), -2)),
"abundant": Decimal((0, (9, 7, 9, 0, 5, 4, 0, 6, 9), -7))
},
"Ru": {
"standard": Decimal((0, (1, 0, 1, 0, 7), -2)),
"abundant": Decimal((0, (1, 0, 1, 9, 0, 4, 3, 4, 8, 8), -7))
},
"Rh": {
"standard": Decimal((0, (1, 0, 2, 9, 0, 5, 5, 0), -5)),
"abundant": Decimal((0, (1, 0, 2, 9, 0, 5, 5, 0, 4), -6))
},
"Pd": {
"standard": Decimal((0, (1, 0, 6, 4, 2), -2)),
"abundant": Decimal((0, (1, 0, 5, 9, 0, 3, 4, 8, 4), -6))
},
"Ag": {
"standard": Decimal((0, (1, 0, 7, 8, 6, 8, 2), -4)),
"abundant": Decimal((0, (1, 0, 6, 9, 0, 5, 0, 9, 3), -6))
},
"Cd": {
"standard": Decimal((0, (1, 1, 2, 4, 1, 1), -3)),
"abundant": Decimal((0, (1, 1, 3, 9, 0, 3, 3, 5, 8, 6), -7))
},
"In": {
"standard": Decimal((0, (1, 1, 4, 8, 1, 8), -3)),
"abundant": Decimal((0, (1, 1, 4, 9, 0, 3, 8, 7, 9), -6))
},
"Sn": {
"standard": Decimal((0, (1, 1, 8, 7, 1, 0), -3)),
"abundant": Decimal((0, (1, 1, 9, 9, 0, 2, 1, 9, 8, 5), -7))
},
"Sb": {
"standard": Decimal((0, (1, 2, 1, 7, 6, 0), -3)),
"abundant": Decimal((0, (1, 2, 0, 9, 0, 3, 8, 2, 2, 2), -7))
},
"Te": {
"standard": Decimal((0, (1, 2, 7, 6, 0), -2)),
"abundant": Decimal((0, (1, 2, 9, 9, 0, 6, 2, 2, 2, 9), -7))
},
"I" : {
"standard": Decimal((0, (1, 2, 6, 9, 0, 4, 4, 7), -5)),
"abundant": Decimal((0, (1, 2, 6, 9, 0, 4, 4, 6, 8), -6))
},
"Xe": {
"standard": Decimal((0, (1, 3, 1, 2, 9, 3), -3)),
"abundant": Decimal((0, (1, 3, 1, 9, 0, 4, 1, 5, 4, 6), -7))
},
"Cs": {
"standard": Decimal((0, (1, 3, 2, 9, 0, 5, 4, 5), -5)),
"abundant": Decimal((0, (1, 3, 2, 9, 0, 5, 4, 4, 7), -6))
},
"Ba": {
"standard": Decimal((0, (1, 3, 7, 3, 2, 7), -3)),
"abundant": Decimal((0, (1, 3, 7, 9, 0, 5, 2, 4, 2), -6))
},
"La": {
"standard": Decimal((0, (1, 3, 8, 9, 0, 5, 5), -4)),
"abundant": Decimal((0, (1, 3, 8, 9, 0, 6, 3, 4, 9), -6))
},
"Ce": {
"standard": Decimal((0, (1, 4, 0, 1, 1, 6), -3)),
"abundant": Decimal((0, (1, 3, 9, 9, 0, 5, 4, 3, 5), -6))
},
"Pr": {
"standard": Decimal((0, (1, 4, 0, 9, 0, 7, 6, 5), -5)),
"abundant": Decimal((0, (1, 4, 0, 9, 0, 7, 6, 4, 8), -6))
},
"Nd": {
"standard": Decimal((0, (1, 4, 4, 2, 4), -2)),
"abundant": Decimal((0, (1, 4, 1, 9, 0, 7, 7, 1, 9), -6))
},
"Sm": {
"standard": Decimal((0, (1, 5, 0, 3, 6), -2)),
"abundant": Decimal((0, (1, 5, 1, 9, 1, 9, 7, 2, 9), -6))
},
"Eu": {
"standard": Decimal((0, (1, 5, 1, 9, 6, 4), -3)),
"abundant": Decimal((0, (1, 5, 2, 9, 2, 1, 2, 2, 7), -6))
},
"Gd": {
"standard": Decimal((0, (1, 5, 7, 2, 5), -2)),
"abundant": Decimal((0, (1, 5, 7, 9, 2, 4, 1, 0, 1), -6))
},
"Tb": {
"standard": Decimal((0, (1, 5, 8, 9, 2, 5, 3, 4), -5)),
"abundant": Decimal((0, (1, 5, 8, 9, 2, 5, 3, 4, 3), -6))
},
"Dy": {
"standard": Decimal((0, (1, 6, 2, 5, 0, 0), -3)),
"abundant": Decimal((0, (1, 6, 3, 9, 2, 9, 1, 7, 1), -6))
},
"Ho": {
"standard": Decimal((0, (1, 6, 4, 9, 3, 0, 3, 2), -5)),
"abundant": Decimal((0, (1, 6, 4, 9, 3, 0, 3, 1, 9), -6))
},
"Er": {
"standard": Decimal((0, (1, 6, 7, 2, 5, 9), -3)),
"abundant": Decimal((0, (1, 6, 5, 9, 3, 0, 2, 9, 0), -6))
},
"Tm": {
"standard": Decimal((0, (1, 6, 8, 9, 3, 4, 2, 1), -5)),
"abundant": Decimal((0, (1, 6, 8, 9, 3, 4, 2, 1, 1), -6))
},
"Yb": {
"standard": Decimal((0, (1, 7, 3, 0, 4), -2)),
"abundant": Decimal((0, (1, 7, 3, 9, 3, 8, 8, 5, 8), -6))
},
"Lu": {
"standard": Decimal((0, (1, 7, 4, 9, 6, 7), -3)),
"abundant": Decimal((0, (1, 7, 4, 9, 4, 0, 7, 6, 8, 2), -7))
},
"Hf": {
"standard": Decimal((0, (1, 7, 8, 4, 9), -2)),
"abundant": Decimal((0, (1, 7, 9, 9, 4, 6, 5, 4, 8, 8), -7))
},
"Ta": {
"standard": Decimal((0, (1, 8, 0, 9, 4, 7, 9), -4)),
"abundant": Decimal((0, (1, 8, 0, 9, 4, 7, 9, 9, 6), -6))
},
"W" : {
"standard": Decimal((0, (1, 8, 3, 8, 4), -2)),
"abundant": Decimal((0, (1, 8, 3, 9, 5, 0, 9, 3, 2, 3), -7))
},
"Re": {
"standard": Decimal((0, (1, 8, 6, 2, 0, 7), -3)),
"abundant": Decimal((0, (1, 8, 6, 9, 5, 5, 7, 5, 0, 5), -7))
},
"Os": {
"standard": Decimal((0, (1, 9, 0, 2, 3), -2)),
"abundant": Decimal((0, (1, 9, 1, 9, 6, 1, 4, 7, 9), -6))
},
"Ir": {
"standard": Decimal((0, (1, 9, 2, 2, 1, 7), -3)),
"abundant": Decimal((0, (1, 9, 2, 9, 6, 2, 9, 2, 3), -6))
},
"Pt": {
"standard": Decimal((0, (1, 9, 5, 0, 7, 8), -3)),
"abundant": Decimal((0, (1, 9, 4, 9, 6, 4, 7, 7, 4), -6))
},
"Au": {
"standard": Decimal((0, (1, 9, 6, 9, 6, 6, 5, 5), -5)),
"abundant": Decimal((0, (1, 9, 6, 9, 6, 6, 5, 5, 1), -6))
},
"Hg": {
"standard": Decimal((0, (2, 0, 0, 5, 9), -2)),
"abundant": Decimal((0, (2, 0, 1, 9, 7, 0, 6, 2, 5), -6))
},
"Tl": {
"standard": Decimal((0, (2, 0, 4, 3, 8, 3, 3), -4)),
"abundant": Decimal((0, (2, 0, 4, 9, 7, 4, 4, 1, 2), -6))
},
"Pb": {
"standard": Decimal((0, (2, 0, 7, 2), -1)),
"abundant": Decimal((0, (2, 0, 7, 9, 7, 6, 6, 3, 6), -6))
},
"Bi": {
"standard": Decimal((0, (2, 0, 8, 9, 8, 0, 3, 8), -5)),
"abundant": Decimal((0, (2, 0, 8, 9, 8, 0, 3, 8, 4), -6))
},
"Th": {
"standard": Decimal((0, (2, 3, 2, 0, 3, 8, 1), -4)),
"abundant": Decimal((0, (2, 3, 2, 0, 3, 8, 0, 4, 9, 5), -7))
},
"Pa": {
"standard": Decimal((0, (2, 3, 1, 0, 3, 5, 8, 8), -5)),
"abundant": Decimal((0, (2, 3, 1, 0, 3, 5, 8, 8), -5))
},
"U" : {
"standard": Decimal((0, (2, 3, 8, 0, 2, 8, 9, 1), -5)),
"abundant": Decimal((0, (2, 3, 8, 0, 5, 0, 7, 8, 3, 5), -7))
}
}
if __name__ == "__main__":
print("symbol\tmost-abundant\tstandard")
for element in atomicWeightsDecimal:
print(element, '\t', atomicWeightsDecimal[element]["abundant"],
'\t', atomicWeightsDecimal[element]["standard"])
ShelXFile-21/shelxfile/atoms/atoms.py 0000664 0000000 0000000 00000020443 14761331470 0017735 0 ustar 00root root 0000000 0000000 from math import acos, sqrt, degrees
from typing import Union, List, TYPE_CHECKING, Tuple, Iterator, Dict
if TYPE_CHECKING:
from shelxfile import Shelxfile
from shelxfile.atoms.atom import Atom
from shelxfile.misc.dsrmath import atomic_distance, Array
class Atoms():
"""
All atoms from a SHELXL file with their properties.
"""
def __init__(self, shx: 'Shelxfile'):
self.shx = shx
self.all_atoms: List[Atom] = []
self._atomsdict: Dict[str, Atom] = {}
def append(self, atom: 'Atom') -> None:
"""
Adds a new atom to the list of atoms. Using append is essential.
"""
self.all_atoms.append(atom)
self._atomsdict.clear()
@property
def nameslist(self) -> Tuple[str]:
return tuple([at.fullname.upper() for at in self.all_atoms])
def __repr__(self) -> str:
if self.all_atoms:
return '\n'.join([str(x) for x in self.all_atoms])
else:
return 'No Atoms in file.'
def __iter__(self) -> Iterator:
return iter(x for x in self.all_atoms)
def __getitem__(self, item: int) -> 'Atom':
return self.get_atom_by_id(item)
def __len__(self) -> int:
return len(self.all_atoms)
def __delitem__(self, key: int) -> None:
"""
Delete an atom by its atomid:
del atoms[4]
"""
for n, at in enumerate(self.all_atoms):
if key == at.atomid:
if self.shx.debug:
print("deleting atom", at.fullname)
del self.all_atoms[n]
del self.shx._reslist[self.shx._reslist.index(at)]
self._atomsdict.clear()
# if self.shx.debug:
# print('Could not delete atom {}'.format(self.get_atom_by_id(key.atomid).fullname))
@property
def atomsdict(self):
if not self._atomsdict:
self._atomsdict = dict((atom.fullname.upper(), atom) for atom in self.all_atoms)
return self._atomsdict
@property
def number(self) -> int:
"""
The number of atoms in the current SHELX file.
"""
return len(self.all_atoms)
def get_atom_by_id(self, aid: int) -> Union['Atom', None]:
"""
Returns the atom objext with atomId id.
"""
for a in self.all_atoms:
if aid == a.atomid:
return a
def has_atom(self, atom_name: str) -> bool:
"""
Returns true if shelx file has atom.
"""
if '_' not in atom_name:
atom_name += '_0'
if atom_name.upper() in self.nameslist:
return True
else:
return False
def get_atom_by_name(self, atom_name: str) -> Union['Atom', None]:
"""
Returns an Atom object using an atom name with residue number like C1, C1_0, F2_4, etc.
C1 means atom C1 in residue 0.
"""
if '_' not in atom_name:
if atom_name == ">" or atom_name == "<":
return None
atom_name = f'{atom_name}_0'
atom = self.atomsdict.get(atom_name.upper(), None)
#if not atom and self.shx.debug:
# print(f"Atom {atom_name} not found in atom list.")
return atom
def get_multi_atnames(self, atom_name, residue_class):
atoms = []
if residue_class:
for num in self.shx.residues.residue_classes[residue_class]:
if '_' not in atom_name:
atom_name += '_0'
else:
atom_name += '_{}'.format(num)
try:
atoms.append(self.atomsdict[atom_name.upper()])
except KeyError:
pass
else:
try:
atoms.append(self.atomsdict[atom_name.upper()])
except KeyError:
return None
return atoms
def get_all_atomcoordinates(self) -> dict:
"""
Returns a dictionary {'C1': ['1.123', '0.7456', '3.245'], 'C2_2': ...}
"""
atdict = {}
for at in self.all_atoms:
# if at.qpeak:
# atdict[at.name] = at.frac_coords
# else:
atdict[at.name.upper() + '_' + str(at.resinum)] = at.frac_coords
return atdict
def get_frag_fend_atoms(self) -> list:
"""
Returns a list of atoms with cartesian coordinates. Atom names and sfac are ignored. They come from AFIX 17x.
[[0.5316439256202359, 7.037351406500001, 10.112963255220803],
[-1.7511017452002604, 5.461541059000001, 10.01187984858907]]
"""
atoms = []
for at in self.all_atoms:
if at.frag_atom:
atoms.append([at.xc, at.yc, at.zc])
return atoms
@property
def hydrogen_atoms(self) -> List[Atom]:
return [x for x in self.shx.atoms.all_atoms if x.is_hydrogen]
@property
def n_hydrogen_atoms(self) -> int:
return len(self.hydrogen_atoms)
@property
def n_anisotropic_atoms(self) -> int:
return len([x for x in self.all_atoms if sum(x.uvals[1:]) > 0.00001])
@property
def n_isotropic_atoms(self) -> int:
return len([x for x in self.all_atoms if sum(x.uvals[1:]) == 0.0])
@property
def n_anisotropic_hydrogen_atoms(self) -> int:
return len([x for x in self.hydrogen_atoms if sum(x.uvals[1:]) > 0.0001])
@property
def n_hydrogen_atoms_with_constr_u_val(self) -> int:
return len([x for x in self.hydrogen_atoms if x.uvals[0] < -1.0])
@property
def riding_atoms(self) -> List[Atom]:
return [x for x in self.hydrogen_atoms if x.afix]
@property
def residues(self) -> list:
"""
Returns a list of the residue numbers in the shelx file.
"""
return list(set([x.resinum for x in self.all_atoms]))
@property
def q_peaks(self) -> list:
r"""
Returns a list of q-peaks in the file.
"""
return [x for x in self.all_atoms if x.qpeak]
def distance(self, atom1: str, atom2: str) -> float:
"""
Calculates the (shortest) distance of two atoms given as text names e.g. C1_3.
"""
a1 = self.get_atom_by_name(atom1)
a2 = self.get_atom_by_name(atom2)
try:
return atomic_distance([a1.xc, a1.yc, a1.zc], [a2.xc, a2.yc, a2.zc])
except AttributeError:
return 0.0
def angle(self, at1: 'Atom', at2: 'Atom', at3: 'Atom') -> float:
"""
Calculates the angle between three atoms.
"""
ac1 = Array(at1.cart_coords)
ac2 = Array(at2.cart_coords)
ac3 = Array(at3.cart_coords)
vec1 = ac2 - ac1
vec2 = ac2 - ac3
return vec1.angle(vec2)
def torsion_angle(self, at1: 'Atom', at2: 'Atom', at3: 'Atom', at4: 'Atom') -> float:
"""
Calculates the torsion angle (dieder angle) between four atoms.
From the book of Camelo Giacovazzo:
For a sequence of four atoms A, B, C, D, the torsion angle w(ABCD) is
defined as the angle between the normals to the planes ABC and BCD.
By convention w is positive if the sense of rotation from BA to
CD, viewed down BC, is clockwise, otherwise it is negative.
"""
ac1 = Array(at1.cart_coords)
ac2 = Array(at2.cart_coords)
ac3 = Array(at3.cart_coords)
ac4 = Array(at4.cart_coords)
# Three vectors between four atoms:
v1 = ac2 - ac1
v2 = ac3 - ac2
v3 = ac4 - ac3
# cross product:
a = v1.cross(v2)
b = v2.cross(v3)
# If direction > 0, angle is positive, else negative:
direction = v1[0] * v2[1] * v3[2] - v1[2] * v1[1] * v3[0] + v1[2] * v2[0] * v3[1] - v1[0] \
* v2[2] * v3[1] + v1[1] * v2[2] * v3[0] - v1[1] * v2[0] * v3[2]
# angle between plane normals:
ang = acos((a[0] * b[0] + a[1] * b[1] + a[2] * b[2]) / (
sqrt(a[0] * a[0] + a[1] * a[1] + a[2] * a[2]) * sqrt(b[0] * b[0] + b[1] * b[1] + b[2] * b[2])))
return degrees(ang) if direction > 0 else degrees(-ang)
def atoms_in_class(self, name: str) -> list:
"""
Returns a list of atoms in residue class 'name'
"""
atoms = []
for x in self.all_atoms:
if x.resiclass == name and x.name not in atoms:
atoms.append(x.name)
return atoms
ShelXFile-21/shelxfile/atoms/pairs.py 0000664 0000000 0000000 00000000630 14761331470 0017724 0 ustar 00root root 0000000 0000000 class AtomPair():
def __init__(self, atom1, atom2):
self.atom1 = atom1
self.atom2 = atom2
def __repr__(self):
if self.atom1 and self.atom2:
return f'{self.atom1} {self.atom2}'
else:
return ''
def __len__(self):
if self.atom1 and self.atom2:
return 2
elif not self.atom1 or not self.atom2:
return 0
ShelXFile-21/shelxfile/cif/ 0000775 0000000 0000000 00000000000 14761331470 0015653 5 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/cif/cif_template.tmpl 0000664 0000000 0000000 00000002310 14761331470 0021201 0 ustar 00root root 0000000 0000000 data_${data_name}
_audit_creation_method 'ShelXFile version ${version}'
_audit_creation_date '${creation_date}'
_chemical_formula_sum '${sum_formula}'
_chemical_formula_weight ${formula_weight}
_cell_length_a ${cell_a}
_cell_length_b ${cell_b}
_cell_length_c ${cell_c}
_cell_angle_alpha ${cell_alpha}
_cell_angle_beta ${cell_beta}
_cell_angle_gamma ${cell_gamma}
_cell_volume ${cell_volume}
_symmetry_space_group_name_H-M '${space_group}'
_cell_formula_units_Z ${cell_z}
_cell_measurement_temperature ${temperature}
_exptl_crystal_size_max ${crystal_size_max}
_exptl_crystal_size_mid ${crystal_size_mid}
_exptl_crystal_size_min ${crystal_size_min}
_diffrn_radiation_wavelength ${wavelength}
_refine_ls_R_factor_gt ${R1}
_refine_ls_wR_factor_ref ${wR2}
_refine_ls_goodness_of_fit_ref ${goodness_of_fit}
_refine_ls_structure_factor_coef Fsqd
loop_
_space_group_symop_operation_xyz
${symmetry_loop}
${atom_loop_header}
${atom_loop}
${aniso_loop_header}
${aniso_loop} ShelXFile-21/shelxfile/cif/cif_write.py 0000664 0000000 0000000 00000011670 14761331470 0020205 0 ustar 00root root 0000000 0000000 import datetime
from pathlib import Path
from string import Template
from typing import TYPE_CHECKING, Dict
from shelxfile.version import VERSION
from shelxfile.atoms.atoms import Atoms
if TYPE_CHECKING:
from shelxfile.shelx.shelxfile import Shelxfile
class CifFile():
"""Class for writing IUCr CIF-1.1 of DDL1 compliant Version 2.4.5 files."""
def __init__(self, shelx_file: 'Shelxfile', template: str = None):
if template is not None:
self.template = template
else:
self.template = Path(__file__).parent / "cif_template.tmpl"
self.data = shelx_file
self._cif = None
def __str__(self):
return self._cif
def __repr__(self):
return self._cif
def write_cif(self, cif_path: Path) -> None:
with open(self.template, "r") as f:
template = f.read()
cif = Template(template)
sub = cif.substitute(self._cif_dict())
cif_path.write_text(sub)
def _cif_dict(self) -> Dict[str, str]:
cif_dict = {}
cif_dict["data_name"] = self.data.titl.split()[0].lower() or "unknown"
cif_dict["version"] = VERSION
cif_dict["creation_date"] = f"{datetime.datetime.now().strftime('%Y-%m-%d %H:%M:%S')}"
cif_dict["sum_formula"] = self.data.sum_formula
cif_dict["formula_weight"] = self.data.formula_weight
cif_dict.update(self._cell_data())
cif_dict.update(self._symmetry_data())
cif_dict.update(self._atoms_data())
cif_dict.update(self._adp_data())
cif_dict.update(self._misc_dict())
return cif_dict
def _cell_data(self) -> Dict[str, float]:
cell = self.data.cell
return {
"cell_a" : cell.a,
"cell_b" : cell.b,
"cell_c" : cell.c,
"cell_alpha" : cell.alpha,
"cell_beta" : cell.beta,
"cell_gamma" : cell.gamma,
"cell_volume": round(cell.volume, 4),
"cell_z" : self.data.zerr.Z,
}
def _symmetry_data(self) -> Dict[str, str]:
symmcards_ = [f" '{sym.to_cif()}'" for sym in self.data.symmcards]
return {
"space_group" : self.data.space_group,
# "crystal_system": self.data.symmcards.crystal_system,
"symmetry_loop": '\n'.join(symmcards_),
}
def _atoms_data(self) -> Dict[str, str]:
atoms: Atoms = self.data.atoms
lines = []
loop_header = ("loop_\n"
" _atom_site_label\n"
" _atom_site_type_symbol\n"
" _atom_site_fract_x\n"
" _atom_site_fract_y\n"
" _atom_site_fract_z\n"
" _atom_site_adp_type\n"
" _atom_site_occupancy\n"
" _atom_site_disorder_group")
for atom in atoms.all_atoms:
if not atom.qpeak:
lines.append(f"{atom.fullname_short} {atom.element} "
f"{atom.x} {atom.y} {atom.z} "
f"{'Uiso' if atom.is_isotropic else 'Uani'} "
f"{atom.occupancy} {atom.part.n}")
return {
"atom_loop_header": loop_header,
"atom_loop" : '\n'.join(lines),
}
def _adp_data(self) -> Dict[str, str]:
atoms: Atoms = self.data.atoms
lines = []
loop_header = (
"loop_\n"
" _atom_site_aniso_label\n"
" _atom_site_aniso_U_11\n"
" _atom_site_aniso_U_22\n"
" _atom_site_aniso_U_33\n"
" _atom_site_aniso_U_23\n"
" _atom_site_aniso_U_13\n"
" _atom_site_aniso_U_12")
for atom in atoms.all_atoms:
if not atom.qpeak and not atom.is_isotropic:
lines.append(f"{atom.fullname_short} "
f"{atom.U11} {atom.U22} {atom.U33} "
f"{atom.U23} {atom.U13} {atom.U12} ")
return {
"aniso_loop_header": loop_header,
"aniso_loop" : '\n'.join(lines),
}
def _misc_dict(self) -> Dict[str, str]:
misc_dict = {}
misc_dict["temperature"] = round(self.data.temp_in_kelvin, 3) or '?'
misc_dict["crystal_size_max"] = self.data.size.max or '?'
misc_dict["crystal_size_mid"] = self.data.size.mid or '?'
misc_dict["crystal_size_min"] = self.data.size.min or '?'
misc_dict["wavelength"] = self.data.wavelength or '?'
misc_dict["R1"] = self.data.R1 or '?'
misc_dict["wR2"] = self.data.wr2 or '?'
misc_dict["goodness_of_fit"] = self.data.goof or '?'
return misc_dict
if __name__ == '__main__':
from shelxfile import Shelxfile
shx = Shelxfile(debug=True)
#shx.read_file('tests/resources/I-43d.res')
shx.read_file('./tests/resources/p21c.res')
#cif = CifFile(shx)
#cif.write_cif(Path('p21c-test.cif'))
shx.to_cif('p21c-test.cif')
ShelXFile-21/shelxfile/draw/ 0000775 0000000 0000000 00000000000 14761331470 0016047 5 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/draw/__init__.py 0000664 0000000 0000000 00000000000 14761331470 0020146 0 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/draw/draw_molecule.py 0000664 0000000 0000000 00000015002 14761331470 0021241 0 ustar 00root root 0000000 0000000 from __future__ import division
import sys
import time
from math import sin, cos, pi, sqrt
from shelxfile import Shelxfile
from shelxfile.atoms.atoms import Atoms
"""
This module is a fork from https://github.com/des4maisons/molecule-viewer
"""
class Coordinate2D(object):
def __init__(self, x, y):
self.x = x
self.y = y
def __mul__(self, const):
return Coordinate2D(self.x * const, self.y * const)
def __add__(self, coor):
return Coordinate2D(self.x + coor.x, self.y + coor.y)
def __sub__(self, coor):
return self + coor * (-1)
def __truediv__(self, const):
return self * (1 / const)
def __repr__(self):
return "(%.02f, %.02f)" % (self.x, self.y)
def __str__(self):
return self.__repr__()
class Atom(object):
def __init__(self, x, y, z, symbol, id):
self.coordinate = Coordinate(x, y, z)
self.symbol = symbol
self.id = int(id)
def __repr__(self):
return str((self.symbol, self.id, self.coordinate))
def __str__(self):
return self.__repr__()
def flatten(self, plane=None):
return self.coordinate.flatten(plane)
# Ugly! return symbol in a randomish ansi colour
def coloured_symbol(self):
return "\x1b[" + str(31 + (self.id % 7)) + "m" + self.symbol
class Coordinate(object):
def __init__(self, x, y, z):
self.x, self.y, self.z = [x, y, z]
def __repr__(self):
return "(%.02f, %.02f, %.02f)" % (self.x, self.y, self.z)
def __str__(self):
return self.__repr__()
def __truediv__(self, const):
return self * (1 / const)
def __mul__(self, const):
return Coordinate(self.x * const, self.y * const, self.z * const)
def __add__(self, coor):
return Coordinate(self.x + coor.x, self.y + coor.y, self.z + coor.z)
# regular dot product
def dot(self, vector):
return self.x * vector.x + self.y * vector.y + self.z * vector.z
def length(self):
return sqrt((self.x ** 2) + (self.y ** 2) + (self.z ** 2))
# project self onto 'onto'
def project(self, onto):
length = onto.length()
scale_factor = self.dot(onto) / (length ** 2)
return onto * scale_factor
# cross product
def cross(self, vector):
a1, a2, a3 = [self.x, self.y, self.z]
b1, b2, b3 = [vector.x, vector.y, vector.z]
return Coordinate(a2 * b3 - a3 * b2,
a3 * b1 - a1 * b3,
a1 * b2 - a2 * b1)
# flatten takes a 2-element list of coordinates. When interpreted as vectors,
# these define a plane in 3-dim'l space
def flatten(self, plane=None):
if plane is None: # defaults to x-y plane
plane = [Coordinate(1, 0, 0), Coordinate(0, 1, 0)]
# copy the list
plane = list(plane)
# get 2 perpendicular vectors that define the same plane
perp = plane[0].cross(plane[1])
plane[0] = perp.cross(plane[1])
# make them unit vectors
plane[0] = plane[0] / (plane[0].length())
plane[1] = plane[1] / (plane[1].length())
proj0 = self.project(plane[0])
proj1 = self.project(plane[1])
ratio0 = None
ratio1 = None
# the (signed) number of times the unit vector fits into the projection
# is the 2 dimensional coordinate we want
# so (2,0) == 2 * (1,0), 2 is what we want. don't divide by zero.
for component in ["x", "y", "z"]:
val = getattr(plane[0], component)
if val != 0:
ratio0 = getattr(proj0, component) / val
val = getattr(plane[1], component)
if val != 0:
ratio1 = getattr(proj1, component) / val
if ratio0 is None or ratio1 is None: # if either are 0
raise ValueError("plane defined with zero vector")
return Coordinate2D(ratio0, ratio1)
class Molecule(object):
def __init__(self, shx_atoms: Atoms):
self.atoms = []
for at in shx_atoms:
self.atoms.append(Atom(at.x, at.y, at.z, at.name, at.resinum))
def parse_atom(self, str):
atype, seqnum, elt, one, x, y, z, who, cares = str.split()
self.atoms.append(Atom(float(x), float(y), float(z), elt, int(seqnum)))
# dimensions is 2-tuple of the number of characters on x and y axis
def draw(self, plane=None, dimensions=None):
if dimensions is None:
dimensions = (80, 29)
screen = Screen(dimensions)
flattened = [a.flatten(plane) for a in self.atoms]
max_extreme = Coordinate2D(max([coor.x for coor in flattened]),
max([coor.y for coor in flattened]))
min_extreme = Coordinate2D(min([coor.x for coor in flattened]),
min([coor.y for coor in flattened]))
span = max_extreme - min_extreme
# make everything fit in our dimensions while maintaining proportions
scale_factor = min((screen.width - 1) / span.x, (screen.height - 1) / span.y)
extra_space = Coordinate2D(screen.width - 1, screen.height - 1) - span * scale_factor
offset = extra_space / 2
for atom in self.atoms:
# shift to be in the 1st quadrant (positive coordinates) close to (0,0)
screen_index = (atom.flatten(plane) - min_extreme) * scale_factor
screen_index = screen_index + offset
screen_index = (int(round(screen_index.x)), int(round(screen_index.y)))
screen.set(screen_index, atom.coloured_symbol())
screen.show()
class Screen(list):
def __init__(self, widthheight):
list.__init__(self)
self.width = widthheight[1]
self.height = widthheight[0]
for i in range(self.width):
self.append([])
for _ in range(self.height):
self[i].append(" ")
def set(self, index, val):
x = index[0]
y = index[1]
self[x][y] = val
def show(self):
for row in self:
print("".join(row))
if __name__ == "__main__":
shx = Shelxfile()
shx.read_file('./tests/resources/p21c.res')
try:
width = sys.argv[2]
height = sys.argv[3]
dims = (int(width), int(height) - 1)
except IndexError:
dims = None
angle = 0
angle_incr = (2 * pi) * (1 / 40) # 40th of a circle
while True:
Molecule(shx.atoms).draw(plane=[Coordinate(0, 1, 0), Coordinate(sin(angle), 0, cos(angle))], dimensions=dims)
angle = angle + angle_incr
time.sleep(0.5)
print("\33[H")
ShelXFile-21/shelxfile/fit/ 0000775 0000000 0000000 00000000000 14761331470 0015674 5 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/fit/LICENSE.txt 0000664 0000000 0000000 00000002500 14761331470 0017514 0 ustar 00root root 0000000 0000000
Copyright (c) 2013, Jimmy Charnley Kromann & Lars Bratholm
All rights reserved.
Redistribution and use in source and binary forms, with or without
modification, are permitted provided that the following conditions are met:
1. Redistributions of source code must retain the above copyright notice, this
list of conditions and the following disclaimer.
2. Redistributions in binary form must reproduce the above copyright notice,
this list of conditions and the following disclaimer in the documentation
and/or other materials provided with the distribution.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. ShelXFile-21/shelxfile/fit/__init__.py 0000664 0000000 0000000 00000000000 14761331470 0017773 0 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/fit/quatfit.py 0000664 0000000 0000000 00000037476 14761331470 0017744 0 ustar 00root root 0000000 0000000 # coding=utf-8
from __future__ import print_function
import copy
from math import fabs
from math import sqrt
##############################################################################
# The program to superimpose atoms of two molecules by quaternion method
#
# David J. Heisterberg
# The Ohio Supercomputer Center
# 1224 Kinnear Rd.
# Columbus, OH 43212-1163
# (614)292-6036
# djh@ccl.net djh@ohstpy.bitnet ohstpy::djh
#
# Translated to C from fitest.f program and interfaced with Xmol program
# by Jan Labanowski, jkl@ccl.net jkl@ohstpy.bitnet ohstpy::jkl
#
# Translated to python from quatfit.c
# by Thomas J. L. Mustard, mustardt@onid.orst.edu
#
# Copyright: Ohio Supercomputer Center, David J. Heisterberg, 1990.
# The program can be copied and distributed freely, provided that
# this copyright in not removed. You may acknowledge the use of the
# program in published material as:
# David J. Heisterberg, 1990, unpublished results.
#
# This program was heavily modified by Daniel Kratzert
from typing import List, Tuple
from shelxfile.misc.misc import frac_to_cart, cart_to_frac
def matrix_minus_vect(m: List[List[float]], v: Tuple[float, float, float]):
"""
"""
result = []
for coords in m:
result.append([coords[0] - v[0], coords[1] - v[1], coords[2] - v[2]])
return result
def matrix_plus_vect(m: List[List[float]], v: Tuple[float, float, float]):
"""
"""
result = []
for coords in m:
result.append([coords[0] + v[0], coords[1] + v[1], coords[2] + v[2]])
return result
def transpose(a):
"""
transposes a matrix
"""
return list(zip(*a))
def rotmol(frag_atoms, rotmat):
"""
ROTMOL
rotate a molecule
n - number of atoms
filelol (x) - input coordinates
filelol (y) - rotated coordinates y = u * x
rotmat (u) - left rotation matrix
"""
for i in range(len(frag_atoms)):
yx = rotmat[0][0] * frag_atoms[i][0] + rotmat[1][0] * frag_atoms[i][1] + rotmat[2][0] * frag_atoms[i][2]
yy = rotmat[0][1] * frag_atoms[i][0] + rotmat[1][1] * frag_atoms[i][1] + rotmat[2][1] * frag_atoms[i][2]
yz = rotmat[0][2] * frag_atoms[i][0] + rotmat[1][2] * frag_atoms[i][1] + rotmat[2][2] * frag_atoms[i][2]
frag_atoms[i][0] = yx # x
frag_atoms[i][1] = yy # y
frag_atoms[i][2] = yz # z
return frag_atoms
def jacobi(matrix, maxsweeps):
"""
JACOBI
Jacobi diagonalizer with sorted output. It is only good for 4x4 matrices.
(was too lazy to do pointers...)
matrix (a) - input: matrix to diagonalize
eigenvect (v) - output: eigenvectors
eigenval (d) - output: eigenvalues
maxsweeps (nrot) - input: maximum number of sweeps
"""
eigenvect = [[float(0.0) for x in range(4)] for x in range(4)]
eigenval = [float(0.0) for x in range(4)]
m = 0
for j in range(4):
eigenvect[j][j] = 1.0
eigenval[j] = matrix[j][j]
for m in range(maxsweeps):
dnorm = 0.0
onorm = 0.0
for j in range(4):
dnorm += fabs(eigenval[j])
for i in range(j):
onorm += fabs(matrix[i][j])
if onorm / dnorm <= 1.0e-12:
break # goto Exit_now;
for j in range(1, 4):
for i in range(j):
b = matrix[i][j]
if fabs(b) > 0.0:
dma = eigenval[j] - eigenval[i]
if (fabs(dma) + fabs(b)) <= fabs(dma):
t = b / dma
else:
q = 0.5 * dma / b
t = 1.0 / (fabs(q) + sqrt(1.0 + q * q))
if q < 0.0:
t = -t
c = 1.0 / sqrt(t * t + 1.0)
s = t * c
matrix[i][j] = 0.0
for k in range(i):
atemp = c * matrix[k][i] - s * matrix[k][j]
matrix[k][j] = s * matrix[k][i] + c * matrix[k][j]
matrix[k][i] = atemp
for k in range(i + 1, j):
atemp = c * matrix[i][k] - s * matrix[k][j]
matrix[k][j] = s * matrix[i][k] + c * matrix[k][j]
matrix[i][k] = atemp
for k in range(j + 1, 4):
atemp = c * matrix[i][k] - s * matrix[j][k]
matrix[j][k] = s * matrix[i][k] + c * matrix[j][k]
matrix[i][k] = atemp
for k in range(4):
vtemp = c * eigenvect[k][i] - s * eigenvect[k][j]
eigenvect[k][j] = s * eigenvect[k][i] + c * eigenvect[k][j]
eigenvect[k][i] = vtemp
dtemp = c * c * eigenval[i] + s * s * eigenval[j] - 2.0 * c * s * b
eigenval[j] = s * s * eigenval[i] + c * c * eigenval[j] + 2.0 * c * s * b
eigenval[i] = dtemp
maxsweeps = m
for j in range(3):
k = j
dtemp = eigenval[k]
for i in range(j + 1, 4):
if eigenval[i] < dtemp:
k = i
dtemp = eigenval[k]
if k > j:
eigenval[k] = eigenval[j]
eigenval[j] = dtemp
for i in range(4):
dtemp = eigenvect[i][k]
eigenvect[i][k] = eigenvect[i][j]
eigenvect[i][j] = dtemp
return eigenvect, eigenval, maxsweeps
def q2mat(quaternion):
"""
Q2MAT
Generate a left rotation matrix from a normalized quaternion
INPUT
quaternion (q) - normalized quaternion
OUTPUT
rotmat (u) - the rotation matrix
"""
rotmat = [[float(0.0) for _ in range(3)] for _ in range(3)]
rotmat[0][0] = quaternion[0] * quaternion[0] + quaternion[1] * quaternion[1] - quaternion[2] * quaternion[2] - \
quaternion[3] * quaternion[3]
rotmat[1][0] = 2.0 * (quaternion[1] * quaternion[2] - quaternion[0] * quaternion[3])
rotmat[2][0] = 2.0 * (quaternion[1] * quaternion[3] + quaternion[0] * quaternion[2])
rotmat[0][1] = 2.0 * (quaternion[2] * quaternion[1] + quaternion[0] * quaternion[3])
rotmat[1][1] = quaternion[0] * quaternion[0] - quaternion[1] * quaternion[1] + quaternion[2] * quaternion[2] - \
quaternion[3] * quaternion[3]
rotmat[2][1] = 2.0 * (quaternion[2] * quaternion[3] - quaternion[0] * quaternion[1])
rotmat[0][2] = 2.0 * (quaternion[3] * quaternion[1] - quaternion[0] * quaternion[2])
rotmat[1][2] = 2.0 * (quaternion[3] * quaternion[2] + quaternion[0] * quaternion[1])
rotmat[2][2] = quaternion[0] * quaternion[0] - quaternion[1] * quaternion[1] - quaternion[2] * quaternion[2] + \
quaternion[3] * quaternion[3]
return rotmat
def qtrfit(source_xyz, target_xyz, maxsweeps):
"""
QTRFIT
Find the quaternion, q,[and left rotation matrix, u] that minimizes
|qTXq - Y| ^ 2 [|uX - Y| ^ 2]
This is equivalent to maximizing Re (qTXTqY).
This is equivalent to finding the largest eigenvalue and corresponding
eigenvector of the matrix
[A2 AUx AUy AUz ]
[AUx Ux2 UxUy UzUx]
[AUy UxUy Uy2 UyUz]
[AUz UzUx UyUz Uz2 ]
where
A2 = Xx Yx + Xy Yy + Xz Yz
Ux2 = Xx Yx - Xy Yy - Xz Yz
Uy2 = Xy Yy - Xz Yz - Xx Yx
Uz2 = Xz Yz - Xx Yx - Xy Yy
AUx = Xz Yy - Xy Yz
AUy = Xx Yz - Xz Yx
AUz = Xy Yx - Xx Yy
UxUy = Xx Yy + Xy Yx
UyUz = Xy Yz + Xz Yy
UzUx = Xz Yx + Xx Yz
The left rotation matrix, u, is obtained from q by
u = qT1q
INPUT
n - number of points
fit_xyz (x) - fitted molecule coordinates
ref_xyz (y) - reference molecule coordinates
weights (w) - weights
OUTPUT
quaternion (q) - the best-fit quaternion
rotmat (u) - the best-fit left rotation matrix
maxsweeps (nr) - max number of jacobi sweeps
"""
# Create variables/lists/matrixes
matrix = [[float(0.0) for x in range(4)] for x in range(4)]
quaternion = [float(0.0) for x in range(4)]
# generate the upper triangle of the quadratic form matrix
xxyx = float(0.0)
xxyy = float(0.0)
xxyz = float(0.0)
xyyx = float(0.0)
xyyy = float(0.0)
xyyz = float(0.0)
xzyx = float(0.0)
xzyy = float(0.0)
xzyz = float(0.0)
for i, _ in enumerate(source_xyz):
xxyx = xxyx + source_xyz[i][0] * target_xyz[i][0]
xxyy = xxyy + source_xyz[i][0] * target_xyz[i][1]
xxyz = xxyz + source_xyz[i][0] * target_xyz[i][2]
xyyx = xyyx + source_xyz[i][1] * target_xyz[i][0]
xyyy = xyyy + source_xyz[i][1] * target_xyz[i][1]
xyyz = xyyz + source_xyz[i][1] * target_xyz[i][2]
xzyx = xzyx + source_xyz[i][2] * target_xyz[i][0]
xzyy = xzyy + source_xyz[i][2] * target_xyz[i][1]
xzyz = xzyz + source_xyz[i][2] * target_xyz[i][2]
matrix[0][0] = xxyx + xyyy + xzyz
matrix[0][1] = xzyy - xyyz
matrix[1][1] = xxyx - xyyy - xzyz
matrix[0][2] = xxyz - xzyx
matrix[1][2] = xxyy + xyyx
matrix[2][2] = xyyy - xzyz - xxyx
matrix[0][3] = xyyx - xxyy
matrix[1][3] = xzyx + xxyz
matrix[2][3] = xyyz + xzyy
matrix[3][3] = xzyz - xxyx - xyyy
# diagonalize c
eigenvect, eigenval, maxsweeps = jacobi(matrix, maxsweeps)
# extract the desired quaternion
quaternion[0] = eigenvect[0][3]
quaternion[1] = eigenvect[1][3]
quaternion[2] = eigenvect[2][3]
quaternion[3] = eigenvect[3][3]
# generate the rotation matrix
rotmat = q2mat(quaternion)
return quaternion, transpose(rotmat), maxsweeps
def centroid(vectors: List[List[float]]) -> Tuple[float, float, float]:
"""
Calculate the centroid from a vectorset X.
https://en.wikipedia.org/wiki/Centroid
Centroid is the mean position of all the points in all of the coordinate
directions.
C = sum(X)/len(X)
Parameters
----------
vectors : np.array
(N,D) matrix, where N is points and D is dimension.
Returns
-------
C : float
centeroid
"""
s = [0.0, 0.0, 0.0]
num = 0
for line in vectors:
num += 1
for n, v in enumerate(line):
s[n] += v
return (s[0] / num, s[1] / num, s[2] / num)
def rmsd(vect1, vect2):
"""
Calculate Root-mean-square deviation from two sets of vectors V and W.
Parameters
----------
vect1 : np.array
(N,D) matrix, where N is points and D is dimension.
vect2 : np.array
(N,D) matrix, where N is points and D is dimension.
Returns
-------
fit : float
Root-mean-square deviation
"""
D = len(vect1[0])
N = len(vect1)
rmsd = 0.0
for v, w in zip(vect1, vect2):
rmsd += sum([(v[i] - w[i]) ** 2.0 for i in range(D)])
return sqrt(rmsd / N)
def show_coordinates(atoms, vect):
"""
Print coordinates V with corresponding atoms to stdout in XYZ format.
Parameters
----------
atoms : np.array
List of atomic types
vect : np.array
(N,3) matrix of atomic coordinates
"""
for n, atom in enumerate(atoms):
atom = atom[0].upper() + atom[1:]
print("{0:2s} 1 {1:15.8f} {2:15.8f} {3:15.8f} 11.0 0.04".format(atom, *vect[n]))
def fit_fragment(fragment_atoms, source_atoms, target_atoms):
"""
Takes a list of fragment atoms and fits them to the position of target atoms. source_atoms are a fraction
of the fragment to be fitted on the target_atoms.
Parameters
----------
fragment_atoms: List
complete set of atoms of a fragment
source_atoms: List
subsection of fragment atoms
target_atoms: List
target position for source_atoms
Returns
-------
rotated_fragment: List
list of coordinates from the fitted fragment
rmsd: float
RMSD (root mean square deviation)
"""
p_source = copy.deepcopy(source_atoms)
q_target = copy.deepcopy(target_atoms)
# Create the centroid of P_source and Q_target which is the geometric center of a
# N-dimensional region and translate P_source and Q_target onto that center:
# http://en.wikipedia.org/wiki/Centroid
pcentroid = centroid(p_source)
qcentroid = centroid(q_target)
# Move P_source and Q_target to origin:
p_source = matrix_minus_vect(p_source, pcentroid)
q_target = matrix_minus_vect(q_target, qcentroid)
# get the Kabsch rotation matrix:
quaternion, U, maxsweeps = qtrfit(p_source, q_target, 30)
# translate source_atoms onto center:
source_atoms = matrix_minus_vect(source_atoms, pcentroid)
# rotate fragment_atoms (instead of source_atoms):
rotated_fragment = rotmol(fragment_atoms, U)
# move fragment back from zero (be aware that the translation is still wrong!):
rotated_fragment = matrix_plus_vect(rotated_fragment, qcentroid)
rms = rmsd(q_target, p_source)
return list(rotated_fragment), rms
def mytest():
"""
>>> mytest() # DOCTEST: +REPORT_NDIFF +NORMALIZE_WHITESPACE +ELLIPSIS
Kabsch RMSD: 0.339
C0d 1 0.13342089 0.24130563 0.55100894 11.0 0.04
C1d 1 0.17619888 0.17902262 0.56452914 11.0 0.04
C2d 1 0.08365746 0.12997794 0.52724057 11.0 0.04
C3d 1 -0.02665530 0.12466866 0.55597929 11.0 0.04
C4d 1 0.13521359 0.07155518 0.52290434 11.0 0.04
C5d 1 0.05529952 0.15222482 0.46565980 11.0 0.04
C6d 1 0.31578577 0.17095916 0.54271372 11.0 0.04
C7d 1 0.38815031 0.22093469 0.56283111 11.0 0.04
C8d 1 0.31213535 0.16969488 0.47643097 11.0 0.04
C9d 1 0.37186868 0.11694406 0.56569282 11.0 0.04
C10d 1 0.17345616 0.17029947 0.64030933 11.0 0.04
C11d 1 0.27028472 0.20219330 0.67212698 11.0 0.04
C12d 1 0.18465947 0.10785452 0.65628617 11.0 0.04
C13d 1 0.06399788 0.19258933 0.66104906 11.0 0.04
"""
cell = [10.5086, 20.9035, 20.5072, 90.0, 94.13, 90.0]
target_atoms = [[0.156860, 0.210330, 0.529750], # O1
[0.198400, 0.149690, 0.543840], # C1
[0.1968, 0.1393, 0.6200]] # Q11
# F8: [0.297220, 0.093900, 0.636590]
# Q11: [0.1968, 0.1393, 0.6200] # Q11
target_atoms = [frac_to_cart(x, cell) for x in target_atoms]
fragment_atoms = [[-0.01453, 1.66590, 0.10966], # O1 *0
[-0.00146, 0.26814, 0.06351], # C1 *1
[-1.13341, -0.23247, -0.90730], # C2
[-2.34661, -0.11273, -0.34544], # F1
[-0.96254, -1.50665, -1.29080], # F2
[-1.12263, 0.55028, -2.01763], # F3
[1.40566, -0.23179, -0.43131], # C3
[2.38529, 0.42340, 0.20561], # F4
[1.53256, 0.03843, -1.75538], # F5
[1.57833, -1.55153, -0.25035], # F6
[-0.27813, -0.21605, 1.52795], # C4 *10
[0.80602, -0.03759, 2.30431], # F7
[-0.58910, -1.52859, 1.53460], # F8
[-1.29323, 0.46963, 2.06735]] # F9
target_names = ['O1', 'C1', 'Q11']
# Structure A rotated and translated onto B (p onto q)
fragment_atom_names = []
for n in range(len(fragment_atoms)):
at = "C{}d".format(n)
fragment_atom_names.append(at)
fragment_atom_names = fragment_atom_names
source_atoms = [fragment_atoms[0], fragment_atoms[1], fragment_atoms[10]]
rotated_fragment, rmsd = fit_fragment(fragment_atoms, source_atoms, target_atoms)
rotated_fragment = [cart_to_frac(x, cell) for x in rotated_fragment] # back to fractional coordinates
print('Kabsch RMSD: {0:8.3}'.format(rmsd))
show_coordinates(fragment_atom_names, rotated_fragment)
if __name__ == "__main__":
mytest()
ShelXFile-21/shelxfile/misc/ 0000775 0000000 0000000 00000000000 14761331470 0016045 5 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/misc/__init__.py 0000664 0000000 0000000 00000000000 14761331470 0020144 0 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/misc/dsrmath.py 0000664 0000000 0000000 00000067372 14761331470 0020100 0 ustar 00root root 0000000 0000000 # -*- encoding: utf-8 -*-
# möp
#
# ----------------------------------------------------------------------------
# "THE BEER-WARE LICENSE" (Revision 42):
# wrote this file. As long as you retain
# this notice you can do whatever you want with this stuff. If we meet some day,
# and you think this stuff is worth it, you can buy me a beer in return.
# Daniel Kratzert
# ----------------------------------------------------------------------------
#
import random
import string
from math import sqrt, radians, cos, sin, acos, degrees, floor
from operator import sub, add
from typing import List, Union, Optional, Iterable, Tuple
from shelxfile.misc.misc import flatten, determinante
class Array(object):
"""
MIT License
Copyright (c) 2018 Jens Luebben
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.
"""
__slots__ = ['values']
def __init__(self, values: Union[list, tuple]):
self.values = values
def __iter__(self) -> Iterable[Union[int, float]]:
for v in self.values:
yield v
def __len__(self) -> int:
return len(self.values)
def __hash__(self):
return hash(self.values)
def __add__(self, other: (list, 'Array')) -> 'Array':
"""
This method is optimized for speed.
"""
if isinstance(other, Array):
return Array(tuple(map(add, self.values, other)))
elif isinstance(other, (float, int)):
# return Array( list(map(lambda x: x - other, self.values)) )
return Array([i + other for i in self.values])
else:
raise TypeError(f'Cannot add type Array to type {str(type(other))}.')
def __iadd__(self, other):
return self.__add__(other)
def __eq__(self, other):
"""
Test for equality.
"""
return all([a == b for (a, b) in zip(self.values, other.values)])
def __sub__(self, other):
"""
Subtracts eiter an Array or a value from the self Array.
This method is optimized for speed.
"""
if isinstance(other, Array):
return Array(list(map(sub, self.values, other))) # slightly faster
elif isinstance(other, float) or isinstance(other, int):
return Array([i - other for i in self.values])
else:
raise TypeError('Cannot add type Array to type {}.'.format(str(type(other))))
def __imul__(self, other):
"""
Currently supports multiplication by a number.
__imul__ means a *= b
"""
if isinstance(other, (int, float)):
self.values = [v * other for v in self.values]
return self
else:
raise TypeError('Unsupported operation.')
def __mul__(self, other: ('Array', 'Matrix')) -> (float, 'Array'):
"""
Calculates: a * b = axbx + ayby + azbz
"""
if isinstance(other, Matrix):
# Array() * Matrix()
a = other[0]
b = other[1]
c = other[2]
x = self.values[0] * a[0] + self.values[1] * b[0] + self.values[2] * c[0]
y = self.values[0] * a[1] + self.values[1] * b[1] + self.values[2] * c[1]
z = self.values[0] * a[2] + self.values[1] * b[2] + self.values[2] * c[2]
return Array([x, y, z])
else:
return self.dot(other)
def __repr__(self):
return 'Array({})'.format(str(self.values))
def __getitem__(self, val):
"""
Get one item from the array.
"""
return self.values[val]
def __setitem__(self, pos, val):
"""
Get one item from the array.
"""
self.values[pos] = val
def norm(self):
"""
The squared lenght of an array
"""
return sum([n ** 2 for n in self.values])
def normalized(self):
"""
Euclidean norm (straight-line distance) of a vector array.
"""
return sqrt(self.norm())
@staticmethod
def zero(m: int) -> 'Array':
"""
Create zero Array of dimension m
"""
return Array([0.0 for _ in range(m)])
@staticmethod
def randarray(m: int) -> 'Array':
"""
Create random Array of dimension m
"""
return Array([random.randint(1, 99) for _ in range(m)])
@property
def floor(self):
return Array(list(map(floor, self.values)))
def dot(self, other: 'Array') -> float:
"""
Dot product of an array in kartesian space.
"""
if len(self) != len(other):
raise ValueError('Vector sizes must match')
return sum([i * j for i, j in zip(self, other)])
def cross(self, other: 'Array') -> 'Array':
"""
Cross product of the Array (currently only for 3D vectors).
"""
if len(self) != len(other) != 3:
raise ValueError('For 3D vectors only')
a1, a2, a3 = self
b1, b2, b3 = other
return Array([(a2 * b3 - a3 * b2), (a3 * b1 - a1 * b3), (a1 * b2 - a2 * b1)])
def angle(self, other: 'Array') -> float:
"""
Calculates the angle between two vectors.
"""
return round(degrees(acos(self.dot(other) / (self.normalized() * other.normalized()))), 9)
class Matrix(object):
"""
MIT License
Copyright (c) 2018 Jens Luebben
Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:
The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.
DK: Missing: inverse, eigenvalues
"""
__slots__ = ['values', 'shape', 'rows', 'columns']
def __init__(self, values):
self.shape = (len(values[0]), len(values))
self.rows = len(values[0])
self.columns = len(values)
self.values = values
def __getitem__(self, val):
"""
"""
if isinstance(val, (tuple, list)):
if len(val) == 1:
return self.values[val[0]]
return self.values[val[1]][val[0]]
else:
return self.values[val]
def __repr__(self):
rows = ''
for row in self.values:
rows += '|' + ' '.join(['{:>7.4f}'.format(float(x)) for x in row]) + '|' + '\n'
return rows
def __add__(self, other: (list, 'Matrix')) -> 'Matrix':
"""
Matrix addition
"""
if isinstance(other, Array):
if len(self) != len(other):
raise ValueError('Matrix and Array are not of equal length.')
return Matrix(
[[sum(e1, e2) for e1, e2 in zip(row1, row2)] for row1, row2 in zip(self.values, other.values)])
elif isinstance(other, (float, int)):
return Matrix([[x + other for x in i] for i in self.values])
elif isinstance(other, Matrix):
return Matrix([[e1 + e2 for e1, e2 in zip(row1, row2)] for row1, row2 in zip(self.values, other.values)])
else:
raise TypeError('Cannot add type {} Array to Matrix.'.format(str(type(other))))
def __mul__(self, other: ('Matrix', 'Array', int, float)) -> ('Matrix', 'Array'):
"""
a * b operation
"""
if isinstance(other, (int, float)):
return Matrix([[v * other for v in row] for row in self.values])
elif isinstance(other, (Matrix, OrthogonalMatrix)):
return Matrix([[sum(ea * eb for ea, eb in zip(a, b)) for b in other.values] for a in self.values])
elif isinstance(other, Array):
return Array([sum([b * x for (b, x) in zip(other.values, row)]) for row in self.values])
else:
raise TypeError('Cannot add type {} to Matrix.'.format(str(type(other))))
def __len__(self):
return self.shape[1]
def __iter__(self) -> Iterable[List[float]]:
for n in self.values:
yield n
def __eq__(self, other):
"""
Test for equality.
"""
return all([b == x for (b, x) in zip(other.values, self.values)])
def __sub__(self, other):
"""
Substract two matrices.
"""
output = []
for idx in range(len(self)):
tmp = []
for val_a, val_b in zip(self[idx], other[idx]):
tmp.append(val_a - val_b)
output.append(tmp[:])
return output[:]
def __truediv__(self, other: Union['Matrix', float, int]):
"""
#>>> Matrix([[1, 2, 3], [1, 2, 3], [1, 2, 3]]) / Matrix([[1, 2, 3], [1, 2, 3], [1, 2, 3]])
A / B = A * B^-1
"""
if isinstance(other, Matrix):
return self * other.inversed
elif isinstance(other, (int, float)):
return Matrix([[v / other for v in row] for row in self.values])
else:
raise NotImplementedError
def __setitem__(self, key, value):
# TODO: Implement setitem
pass
@property
def T(self):
return self.transposed
@property
def transposed(self) -> 'Matrix':
"""
transposes a matrix
"""
return Matrix(list(zip(*self.values)))
@property
def transposed_alt(self) -> 'Matrix':
"""
Transposes the current matrix.
"""
rows = []
for i in range(self.shape[0]):
rows.append([r[i] for r in self.values])
return Matrix(rows)
@property
def trace(self):
return self.values[0][0] + self.values[1][1] + self.values[2][2]
def dot(self, other):
"""
Dot product of two matrices.
"""
return Matrix([[sum(a * b for a, b in zip(x_row, y_col)) for y_col in zip(*other)] for x_row in self])
@staticmethod
def zero(m: int, n: int) -> 'Matrix':
"""
Create zero matrix of dimension m,n
"""
return Matrix([[0.0 for _ in range(n)] for _ in range(m)])
@staticmethod
def randmat(m: int, n: int) -> 'Matrix':
"""
Create random matrix of dimension m, n (rows, columns)
#>>> Matrix.randmat(5, 3)
| 2.000 1.000 2.000|
| 8.000 1.000 2.000|
| 3.000 5.000 1.000|
| 4.000 1.000 9.000|
| 2.000 8.000 4.000|
"""
return Matrix([[random.randint(1, 99) for _ in range(n)] for _ in range(m)])
def cholesky(self) -> 'Matrix':
"""
"""
L = Matrix.zero(*self.shape)
for i, (ai, li) in enumerate(zip(self.values, L.values)):
for j, lj in enumerate(L.values[:i + 1]):
s = sum(li[k] * lj[k] for k in range(j))
li[j] = sqrt(ai[i] - s) if (i == j) else (1.0 / lj[j] * (ai[j] - s))
return L
@property
def inversed(self) -> 'Matrix':
"""
Inversion of 3 × 3 matrices
"""
if self.shape != (3, 3):
raise ValueError('Inversion is only valid for 3x3 Matrix.')
d = self.det
m1, m2, m3, m4, m5, m6, m7, m8, m9 = flatten(self.values)
inv = Matrix([[(m5 * m9 - m6 * m8) / d, (m3 * m8 - m2 * m9) / d, (m2 * m6 - m3 * m5) / d],
[(m6 * m7 - m4 * m9) / d, (m1 * m9 - m3 * m7) / d, (m3 * m4 - m1 * m6) / d],
[(m4 * m8 - m5 * m7) / d, (m2 * m7 - m1 * m8) / d, (m1 * m5 - m2 * m4) / d]])
return inv
@property
def det(self):
"""
Return determinant of 3x3 matrix.
"""
return determinante(self.values)
@property
def norm(self):
return self.frobenius_norm()
def frobenius_norm(self):
# To store the sum of squares of the
# elements of the given matrix
sumSq = 0
for i in range(self.rows):
for j in range(self.columns):
sumSq += pow(self[i][j], 2)
# Return the square root of
# the sum of squares
return sqrt(sumSq)
def power_iteration(self, num_simulations=10):
"""
Eigenvalue algorythm from https://en.wikipedia.org/wiki/Power_iteration
This does not work. DK
"""
# Ideally choose a random vector
# To decrease the chance that our vector
# Is orthogonal to the eigenvector
b_k = Matrix.randmat(self.rows, self.columns)
for _ in range(num_simulations):
# calculate the matrix-by-vector product Ab
b_k1 = self.dot(b_k)
# calculate the norm
b_k1_norm = b_k1.norm
# re normalize the vector
b_k = b_k1 / b_k1_norm
return b_k
class SymmetryElement(object):
"""
Class representing a symmetry operation.
"""
symm_id = 1
__slots__ = ['centric', 'symms', 'ID', 'matrix', 'trans']
def __init__(self, symms, centric=False):
"""
Constructor.
"""
self.centric = centric
self.symms = symms
self.ID = SymmetryElement.symm_id
SymmetryElement.symm_id += 1
lines = []
trans = []
for symm in self.symms:
line, t = self._parse_line(symm)
lines.append(line)
trans.append(t)
self.matrix = Matrix(lines).transposed
self.trans = Array(trans)
if centric:
self.matrix *= -1
self.trans *= -1
def __str__(self):
string = "|{aa:2} {ab:2} {ac:2}| |{v:>4.2}|\n" \
"|{ba:2} {bb:2} {bc:2}| + |{vv:>4.2}|\n" \
"|{ca:2} {cb:2} {cc:2}| |{vvv:>4.2}|\n".format(aa=self.matrix[0, 0],
ab=self.matrix[0, 1],
ac=self.matrix[0, 2],
ba=self.matrix[1, 0],
bb=self.matrix[1, 1],
bc=self.matrix[1, 2],
ca=self.matrix[2, 0],
cb=self.matrix[2, 1],
cc=self.matrix[2, 2],
v=float(self.trans[0]),
vv=float(self.trans[1]),
vvv=float(self.trans[2]))
return string
def __repr__(self):
return self.to_shelxl()
def __eq__(self, other):
"""
Check two SymmetryElement instances for equivalence.
Note that differences in lattice translation are ignored.
:param other: SymmetryElement instance
:return: True/False
"""
m = (self.matrix == other.matrix)
t1 = Array([v % 1 for v in self.trans])
t2 = Array([v % 1 for v in other.trans])
t = (t1 == t2)
return m and t
def __sub__(self, other):
"""
Computes and returns the translational difference between two SymmetryElements. Returns 999.0 if the elements
cannot be superimposed via an integer shift of the translational parts.
:param other: SymmetryElement instance
:return: float
"""
if self != other:
return 999.0
return self.trans - other.trans
def apply_latt_symm(self, latt_symm):
"""
Copies SymmetryElement instance and returns the copy after applying the translational part of 'lattSymm'.
:param latt_symm: SymmetryElement.
:return: SymmetryElement.
"""
new_symm = SymmetryElement(self.to_shelxl().split(','))
new_symm.trans = Array([(self.trans[0] + latt_symm.trans[0]) / 1,
(self.trans[1] + latt_symm.trans[1]) / 1,
(self.trans[2] + latt_symm.trans[2]) / 1])
new_symm.centric = self.centric
return new_symm
def to_shelxl(self):
"""
Generate and return string representation of Symmetry Operation in Shelxl syntax.
:return: string.
"""
axes = ['X', 'Y', 'Z']
lines = []
for i in range(3):
text = str(self.trans[i]) if self.trans[i] else ''
for j in range(3):
s = '' if not self.matrix[i, j] else axes[j]
if self.matrix[i, j] < 0:
s = '-' + s
elif s:
s = '+' + s
text += s
lines.append(text)
return ', '.join(lines)
def to_cif(self) -> str:
return self._replace_float_values(self.to_shelxl()).lower()
def _replace_float_values(self, val: str) -> str:
val = val.replace('1.25', '5/4')
val = val.replace('0.75', '3/4')
val = val.replace('0.5', '1/2')
val = val.replace('0.33', '1/3')
val = val.replace('0.25', '1/4')
val = val.replace('0.125', '1/6')
return val
def _parse_line(self, symm: str) -> Tuple[List[int], float]:
symm = symm.upper().replace(' ', '')
chars = ['X', 'Y', 'Z']
line = []
for char in chars:
element, symm = self._partition(symm, char)
line.append(element)
if symm:
trans = self._float(symm)
else:
trans = 0
return line, trans
def _float(self, string: str) -> float:
try:
return float(string)
except ValueError:
if '/' in string:
string = string.replace('/', './') + '.'
return eval('{}'.format(string))
def _partition(self, symm: str, char: str) -> Tuple[int, str]:
parts = symm.partition(char)
if parts[1]:
if parts[0]:
sign = parts[0][-1]
else:
sign = '+'
if sign == '-':
return -1, ''.join((parts[0][:-1], parts[2]))
else:
return 1, ''.join((parts[0], parts[2])).replace('+', '')
else:
return 0, symm
# End of work by Jens Lübben #############
def my_isnumeric(value: str):
"""
Determines if a string can be converted to a number.
"""
try:
float(value)
except ValueError:
return False
return True
def mean(values):
"""
returns mean value of a list of numbers
"""
return sum(values) / float(len(values))
def median(nums):
"""
calculates the median of a list of numbers
"""
ls = sorted(nums)
n = len(ls)
if n == 0:
raise ValueError("Need a non-empty iterable")
# for uneven list length:
elif n % 2 == 1:
# // is floordiv:
return ls[n // 2]
else:
return sum(ls[int(int(n) / 2 - 1):int(int(n) / 2 + 1)]) / 2.0
def std_dev(data: List) -> float:
"""
returns standard deviation of values rounded to pl decimal places
S = sqrt( (sum(x-xm)^2) / n-1 )
xm = sum(x)/n
:param data: list with integer or float values
"""
if len(data) == 0:
return 0
K = data[0]
n = 0
summ = 0
sum_sqr = 0
for x in data:
n += 1
summ += x - K
sum_sqr += (x - K) * (x - K)
variance = (sum_sqr - (summ * summ) / n) / (n - 1)
# use n instead of (n-1) if want to compute the exact variance of the given data
# use (n-1) if data are samples of a larger population
return sqrt(variance)
def nalimov_test(data):
"""
returns a index list of outliers base on the Nalimov test for data.
Modified implementation of:
"R. Kaiser, G. Gottschalk, Elementare Tests zur Beurteilung von Messdaten
Bibliographisches Institut, Mannheim 1972."
"""
# q-values for degrees of freedom:
f = {1 : 1.409, 2: 1.645, 3: 1.757, 4: 1.814, 5: 1.848, 6: 1.870, 7: 1.885, 8: 1.895,
9 : 1.903, 10: 1.910, 11: 1.916, 12: 1.920, 13: 1.923, 14: 1.926, 15: 1.928,
16: 1.931, 17: 1.933, 18: 1.935, 19: 1.936, 20: 1.937, 30: 1.945}
fact = sqrt(float(len(data)) / (len(data) - 1))
fval = len(data) - 2
if fval < 2:
return []
outliers = []
if fval in f:
# less strict than the original:
q_crit = f[fval]
else:
q_crit = 1.95
for num, i in enumerate(data):
q = abs(((i - median(data)) / std_dev(data)) * fact)
if q > q_crit:
outliers.append(num)
return outliers
def id_generator(size=6, chars=string.ascii_uppercase + string.digits):
"""
returns a random ID like 'L5J74W'
:param size: length of the string
:type size: integer
:param chars: characters used for the ID
:type chars: string
"""
return ''.join(random.choice(chars) for _ in range(size))
def atomic_distance(p1: List, p2: List, cell=None, shortest_dist=False):
"""
p1 and p2 are x, y , z coordinates as list ['x', 'y', 'z']
cell are the cell parameters as list: ['a', 'b', 'c', 'alpha', 'beta', 'gamma']
Returns the distance between the two points (Atoms). If shortest_dist is True, the
shortest distance ignoring translation is computed.
"""
a, b, c, al, be, ga = 1, 1, 1, 1, 1, 1
if cell:
a, b, c = cell[:3]
al = radians(cell[3])
be = radians(cell[4])
ga = radians(cell[5])
if shortest_dist:
x1, y1, z1 = [x + 99.5 for x in p1]
x2, y2, z2 = [x + 99.5 for x in p2]
dx = (x1 - x2) % 1 - 0.5
dy = (y1 - y2) % 1 - 0.5
dz = (z1 - z2) % 1 - 0.5
else:
x1, y1, z1 = p1
x2, y2, z2 = p2
dx = (x1 - x2)
dy = (y1 - y2)
dz = (z1 - z2)
if cell:
return sqrt((a * dx) ** 2 + (b * dy) ** 2 + (c * dz) ** 2 + 2 * b * c * cos(al) * dy * dz +
2 * dx * dz * a * c * cos(be) + 2 * dx * dy * a * b * cos(ga))
else:
return sqrt(dx ** 2 + dy ** 2 + dz ** 2)
def dice_coefficient(a, b, case_insens=True):
"""
:type a: str
:type b: str
:type case_insens: bool
dice coefficient 2nt/na + nb.
https://en.wikibooks.org/wiki/Algorithm_Implementation/Strings/Dice%27s_coefficient#Python
"""
if case_insens:
a = a.lower()
b = b.lower()
if not len(a) or not len(b):
return 0.0
if len(a) == 1:
a = a + u'.'
if len(b) == 1:
b = b + u'.'
a_bigram_list = []
for i in range(len(a) - 1):
a_bigram_list.append(a[i:i + 2])
b_bigram_list = []
for i in range(len(b) - 1):
b_bigram_list.append(b[i:i + 2])
a_bigrams = set(a_bigram_list)
b_bigrams = set(b_bigram_list)
overlap = len(a_bigrams & b_bigrams)
dice_coeff = overlap * 2.0 / (len(a_bigrams) + len(b_bigrams))
return round(dice_coeff, 6)
def dice_coefficient2(a, b, case_insens=True):
"""
:type a: str
:type b: str
:type case_insens: bool
duplicate bigrams in a word should be counted distinctly
(per discussion), otherwise 'AA' and 'AAAA' would have a
dice coefficient of 1...
https://en.wikibooks.org/wiki/Algorithm_Implementation/Strings/Dice%27s_coefficient#Python
This implementation is reverse. 1 means not hit, 0 means best match
"""
if case_insens:
a = a.lower()
b = b.lower()
if not len(a) or not len(b):
return 1.0
# quick case for true duplicates
if a == b:
return 0.0
# if a != b, and a or b are single chars, then they can't possibly match
if len(a) == 1 or len(b) == 1:
return 1.0
# use python list comprehension, preferred over list.append()
a_bigram_list = [a[i:i + 2] for i in range(len(a) - 1)]
b_bigram_list = [b[i:i + 2] for i in range(len(b) - 1)]
a_bigram_list.sort()
b_bigram_list.sort()
# assignments to save function calls
lena = len(a_bigram_list)
lenb = len(b_bigram_list)
# initialize match counters
matches = i = j = 0
while i < lena and j < lenb:
if a_bigram_list[i] == b_bigram_list[j]:
matches += 2
i += 1
j += 1
elif a_bigram_list[i] < b_bigram_list[j]:
i += 1
else:
j += 1
score = float(matches) / float(lena + lenb)
score = 1 - score
return round(score, 6)
def levenshtein(s1, s2):
"""
The levensteins distance of two strings.
"""
s1 = s1.lower()
s2 = s2.lower()
if len(s1) < len(s2):
return levenshtein(s2, s1)
if len(s2) == 0:
return len(s1)
previous_row = list(range(len(s2) + 1))
for i, c1 in enumerate(s1):
current_row = [i + 1]
for j, c2 in enumerate(s2):
# j+1 instead of j since previous_row and current_row are one character longer:
insertions = previous_row[j + 1] + 1
deletions = current_row[j] + 1 # than s2
substitutions = previous_row[j] + (c1 != c2)
current_row.append(min(insertions, deletions, substitutions))
previous_row = current_row
return previous_row[-1]
def distance(x1, y1, z1, x2, y2, z2, round_out=False):
"""
distance between two points in space for orthogonal axes.
"""
import math as m
d = m.sqrt((x1 - x2) ** 2 + (y1 - y2) ** 2 + (z1 - z2) ** 2)
if round_out:
return round(d, round_out)
else:
return d
def vol_unitcell(a, b, c, al, be, ga):
"""
calculates the volume of a unit cell
"""
ca, cb, cg = cos(radians(al)), cos(radians(be)), cos(radians(ga))
v = a * b * c * sqrt(1 + 2 * ca * cb * cg - ca ** 2 - cb ** 2 - cg ** 2)
return v
class OrthogonalMatrix():
"""
Orthogonalization matrix used to convert fractional coordinates to cartesian.
"""
def __init__(self, a, b, c, alpha, beta, gamma):
self.a, self.b, self.c = a, b, c
self.V = vol_unitcell(a, b, c, alpha, beta, gamma)
self.alpha = radians(alpha)
self.beta = radians(beta)
self.gamma = radians(gamma)
self.m = Matrix(((self.a, self.b * cos(self.gamma), self.c * cos(self.beta)),
(0, self.b * sin(self.gamma),
(self.c * (cos(self.alpha) - cos(self.beta) * cos(self.gamma)) / sin(self.gamma))),
(0, 0, self.V / (self.a * self.b * sin(self.gamma)))))
self.metric_matrix = self.transposed.dot(self.m)
self._inversed: Optional[Matrix] = None
def __mul__(self, other: Array) -> Array:
"""
To convert from fractional to cartesian.
"""
return self.m * other
@property
def inversed(self):
"""
To convert from cartesian to fractional.
"""
if not self._inversed:
self._inversed = self.m.inversed
return self._inversed
else:
return self._inversed
@property
def transposed(self):
return self.m.transposed
# noinspection PyPep8Naming
@property
def T(self):
return self.m.transposed
@property
def values(self):
return self.m.values
def almost_equal(a: Union[int, float], b: Union[int, float], places=3) -> float:
"""
Returns True or False if the numbers a and b are equal inside the
decimal places "places".
"""
return round(abs(a - b), places) == 0
ShelXFile-21/shelxfile/misc/elements.py 0000664 0000000 0000000 00000027116 14761331470 0020242 0 ustar 00root root 0000000 0000000 # /usr/bin/env python
# -*- encoding: utf-8 -*-
# möp
# ----------------------------------------------------------------------------
# "THE BEER-WARE LICENSE" (Revision 42):
# wrote this file. As long as you retain
# this notice you can do whatever you want with this stuff. If we meet some day,
# and you think this stuff is worth it, you can buy me a beer in return.
# Daniel Kratzert
# ----------------------------------------------------------------------------
#
import re
atoms = ['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg',
'Al', 'Si', 'P', 'S', 'Cl', 'Ar', 'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe',
'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y',
'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te',
'I', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb',
'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt',
'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', 'Pa',
'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'D']
sorted_atoms = ['C', 'D', 'H', 'N', 'O', 'Cl', 'Br', 'I', 'F', 'S', 'P', 'Ac', 'Ag', 'Al',
'Am', 'Ar', 'As', 'At', 'Au', 'B', 'Ba', 'Be', 'Bi', 'Bk', 'Ca', 'Cd', 'Ce',
'Cf', 'Cm', 'Co', 'Cr', 'Cs', 'Cu', 'Dy', 'Er', 'Eu', 'Fe', 'Fr', 'Ga', 'Gd',
'Ge', 'He', 'Hf', 'Hg', 'Ho', 'In', 'Ir', 'K', 'Kr', 'La', 'Li', 'Lu', 'Mg',
'Mn', 'Mo', 'Na', 'Nb', 'Nd', 'Ne', 'Ni', 'Np', 'Os', 'Pa', 'Pb', 'Pd', 'Pm',
'Po', 'Pr', 'Pt', 'Pu', 'Ra', 'Rb', 'Re', 'Rh', 'Rn', 'Ru', 'Sb', 'Sc', 'Se',
'Si', 'Sm', 'Sn', 'Sr', 'Ta', 'Tb', 'Tc', 'Te', 'Th', 'Ti', 'Tl', 'Tm', 'U',
'V', 'W', 'Xe', 'Y', 'Yb', 'Zn', 'Zr']
def weight_from_symbol(symbol):
"""
Returns the weight of an atom from the element symbol.
"""
from shelxfile.atoms.atomic_weights.atomicWeightsDecimal import atomicWeightsDecimal
return atomicWeightsDecimal[symbol]['standard']
num2element = {
0 : 'n',
1 : 'H',
2 : 'He',
3 : 'Li',
4 : 'Be',
5 : 'B',
6 : 'C',
7 : 'N',
8 : 'O',
9 : 'F',
10: 'Ne',
11: 'Na',
12: 'Mg',
13: 'Al',
14: 'Si',
15: 'P',
16: 'S',
17: 'Cl',
18: 'Ar',
19: 'K',
20: 'Ca',
21: 'Sc',
22: 'Ti',
23: 'V',
24: 'Cr',
25: 'Mn',
26: 'Fe',
27: 'Co',
28: 'Ni',
29: 'Cu',
30: 'Zn',
31: 'Ga',
32: 'Ge',
33: 'As',
34: 'Se',
35: 'Br',
36: 'Kr',
37: 'Rb',
38: 'Sr',
39: 'Y',
40: 'Zr',
41: 'Nb',
42: 'Mo',
43: 'Tc',
44: 'Ru',
45: 'Rh',
46: 'Pd',
47: 'Ag',
48: 'Cd',
49: 'In',
50: 'Sn',
51: 'Sb',
52: 'Te',
53: 'I',
54: 'Xe',
55: 'Cs',
56: 'Ba',
57: 'La',
58: 'Ce',
59: 'Pr',
60: 'Nd',
61: 'Pm',
62: 'Sm',
63: 'Eu',
64: 'Gd',
65: 'Tb',
66: 'Dy',
67: 'Ho',
68: 'Er',
69: 'Tm',
70: 'Yb',
71: 'Lu',
72: 'Hf',
73: 'Ta',
74: 'W',
75: 'Re',
76: 'Os',
77: 'Ir',
78: 'Pt',
79: 'Au',
80: 'Hg',
81: 'Tl',
82: 'Pb',
83: 'Bi',
84: 'Po',
85: 'At',
86: 'Rn',
87: 'Fr',
88: 'Ra',
89: 'Ac',
90: 'Th',
91: 'Pa',
92: 'U',
93: 'Np',
94: 'Pu',
95: 'Am',
96: 'Cm',
97: 'Bk',
98: 'Cf',
99: 'Es',
}
element2num = {
'n' : 0,
'H' : 1,
'D' : 1,
'He': 2,
'Li': 3,
'Be': 4,
'B' : 5,
'C' : 6,
'N' : 7,
'O' : 8,
'F' : 9,
'Ne': 10,
'Na': 11,
'Mg': 12,
'Al': 13,
'Si': 14,
'P' : 15,
'S' : 16,
'Cl': 17,
'Ar': 18,
'K' : 19,
'Ca': 20,
'Sc': 21,
'Ti': 22,
'V' : 23,
'Cr': 24,
'Mn': 25,
'Fe': 26,
'Co': 27,
'Ni': 28,
'Cu': 29,
'Zn': 30,
'Ga': 31,
'Ge': 32,
'As': 33,
'Se': 34,
'Br': 35,
'Kr': 36,
'Rb': 37,
'Sr': 38,
'Y' : 39,
'Zr': 40,
'Nb': 41,
'Mo': 42,
'Tc': 43,
'Ru': 44,
'Rh': 45,
'Pd': 46,
'Ag': 47,
'Cd': 48,
'In': 49,
'Sn': 50,
'Sb': 51,
'Te': 52,
'I' : 53,
'Xe': 54,
'Cs': 55,
'Ba': 56,
'La': 57,
'Ce': 58,
'Pr': 59,
'Nd': 60,
'Pm': 61,
'Sm': 62,
'Eu': 63,
'Gd': 64,
'Tb': 65,
'Dy': 66,
'Ho': 67,
'Er': 68,
'Tm': 69,
'Yb': 70,
'Lu': 71,
'Hf': 72,
'Ta': 73,
'W' : 74,
'Re': 75,
'Os': 76,
'Ir': 77,
'Pt': 78,
'Au': 79,
'Hg': 80,
'Tl': 81,
'Pb': 82,
'Bi': 83,
'Po': 84,
'At': 85,
'Rn': 86,
'Fr': 87,
'Ra': 88,
'Ac': 89,
'Th': 90,
'Pa': 91,
'U' : 92,
'Np': 93,
'Pu': 94,
'Am': 95,
'Cm': 96,
'Bk': 97,
'Cf': 98,
'Es': 99,
}
num2covradius = {
0 : 0.5,
1 : 0.45,
2 : 0.45,
3 : 1.23,
4 : 0.90,
5 : 0.80,
6 : 0.77,
7 : 0.74,
8 : 0.71,
9 : 0.72,
10: 1.00,
11: 1.54,
12: 1.49,
13: 1.18,
14: 1.11,
15: 1.06,
16: 1.02,
17: 0.99,
18: 1.00,
19: 2.03,
20: 1.74,
21: 1.44,
22: 1.32,
23: 1.22,
24: 1.18,
25: 1.17,
26: 1.17,
27: 1.16,
28: 1.15,
29: 1.17,
30: 1.25,
31: 1.26,
32: 1.22,
33: 1.20,
34: 1.16,
35: 1.14,
36: 1.12,
37: 2.16,
38: 1.91,
39: 1.62,
40: 1.45,
41: 1.34,
42: 1.30,
43: 1.27,
44: 1.25,
45: 1.25,
46: 1.28,
47: 1.34,
48: 1.48,
49: 1.44,
50: 1.41,
51: 1.40,
52: 1.36,
53: 1.33,
54: 1.31,
55: 2.35,
56: 1.98,
57: 1.69,
58: 1.65,
59: 1.65,
60: 1.64,
61: 1.63,
62: 1.62,
63: 1.85,
64: 1.61,
65: 1.59,
66: 1.59,
67: 1.58,
68: 1.57,
69: 1.56,
70: 1.74,
71: 1.56,
72: 1.44,
73: 1.34,
74: 1.30,
75: 1.28,
76: 1.26,
77: 1.27,
78: 1.30,
79: 1.34,
80: 1.49,
81: 1.48,
82: 1.47,
83: 1.46,
84: 1.46,
85: 1.45,
86: 1.00,
87: 1.00,
88: 1.00,
89: 1.88,
90: 1.65,
91: 1.61,
92: 1.42,
93: 1.30,
94: 1.51,
95: 1.82,
96: 1.20,
97: 1.20,
98: 1.20,
99: 1.20,
}
element2cov = {
'H' : 0.45,
'D' : 0.45,
'He': 0.45,
'Li': 1.23,
'Be': 0.90,
'B' : 0.82,
'C' : 0.77,
'N' : 0.75,
'O' : 0.73,
'F' : 0.72,
'Ne': 0.71,
'Na': 1.54,
'Mg': 1.36,
'Al': 1.18,
'Si': 1.11,
'P' : 1.06,
'S' : 1.02,
'Cl': 0.99,
'Ar': 0.98,
'K' : 2.03,
'Ca': 1.74,
'Sc': 1.44,
'Ti': 1.32,
'V' : 1.22,
'Cr': 1.18,
'Mn': 1.17,
'Fe': 1.17,
'Co': 1.16,
'Ni': 1.15,
'Cu': 1.17,
'Zn': 1.25,
'Ga': 1.26,
'Ge': 1.22,
'As': 1.2,
'Se': 1.16,
'Br': 1.14,
'Kr': 1.12,
'Rb': 2.16,
'Sr': 1.91,
'Y' : 1.62,
'Zr': 1.45,
'Nb': 1.34,
'Mo': 1.3,
'Tc': 1.27,
'Ru': 1.25,
'Rh': 1.25,
'Pd': 1.28,
'Ag': 1.34,
'Cd': 1.48,
'In': 1.44,
'Sn': 1.41,
'Sb': 1.4,
'Te': 1.36,
'I' : 1.33,
'Xe': 1.31,
'Cs': 2.35,
'Ba': 1.98,
'La': 1.69,
'Ce': 1.65,
'Pr': 1.65,
'Nd': 1.64,
'Pm': 1.63,
'Sm': 1.62,
'Eu': 1.85,
'Gd': 1.61,
'Tb': 1.59,
'Dy': 1.59,
'Ho': 1.58,
'Er': 1.57,
'Tm': 1.56,
'Yb': 1.74,
'Lu': 1.56,
'Hf': 1.44,
'Ta': 1.34,
'W' : 1.3,
'Re': 1.28,
'Os': 1.26,
'Ir': 1.27,
'Pt': 1.3,
'Au': 1.34,
'Hg': 1.49,
'Tl': 1.48,
'Pb': 1.47,
'Bi': 1.46,
'Po': 1.46,
'At': 1.45,
'Rn': 1.0,
'Fr': 1.0,
'Ra': 1.0,
'Ac': 1.88,
'Th': 1.65,
'Pa': 1.61,
'U' : 1.42,
'Np': 1.30,
'Pu': 1.51,
'Am': 1.82,
'Cm': 1.20,
'Bk': 1.20,
'Cf': 1.20,
'Es': 1.20,
}
element2color = {
'H' : "#FFFFFF",
'He': "#FFFFFF",
'Li': "#CC80FF",
'Be': "#c9d5e9",
'B' : "#FFB5B5",
'C' : "#797979",
'N' : "#3050F8",
'O' : "#FF0D0D",
'F' : "#90e001",
'Ne': "#B3E3F5",
'Na': "#AB5CF2",
'Mg': "#bbc7db",
'Al': "#BFA6A6",
'Si': "#F0C8A0",
'P' : "#FF8000",
'S' : "#eeee2c",
'Cl': "#419941",
'Ar': "#80D1E3",
'K' : "#8F40D4",
'Ca': "#bbc7db",
'Sc': "#E6E6E6",
'Ti': "#BFC2C7",
'V' : "#A6A6AB",
'Cr': "#8A99C7",
'Mn': "#9C7AC7",
'Fe': "#E06633",
'Co': "#F090A0",
'Ni': "#50D050",
'Cu': "#C88033",
'Zn': "#7D80B0",
'Ga': "#C28F8F",
'Ge': "#668F8F",
'As': "#BD80E3",
'Se': "#FFA100",
'Br': "#A62929",
'Kr': "#5CB8D1",
'Rb': "#702EB0",
'Sr': "#bbc7db",
'Y' : "#94FFFF",
'Zr': "#94E0E0",
'Nb': "#73C2C9",
'Mo': "#54B5B5",
'Tc': "#3B9E9E",
'Ru': "#248F8F",
'Rh': "#0A7D8C",
'Pd': "#006985",
'Ag': "#C0C0C0",
'Cd': "#FFD98F",
'In': "#A67573",
'Sn': "#668080",
'Sb': "#9E63B5",
'Te': "#D47A00",
'I' : "#940094",
'Xe': "#429EB0",
'Cs': "#57178F",
'Ba': "#bbc7db",
'La': "#d9ffff",
'Ce': "#d9ffff",
'Pr': "#d9ffff",
'Nd': "#d9ffff",
'Pm': "#d9ffff",
'Sm': "#d9ffff",
'Eu': "#d9ffff",
'Gd': "#d9ffff",
'Tb': "#d9ffff",
'Dy': "#d9ffff",
'Ho': "#d9ffff",
'Er': "#d9ffff",
'Tm': "#d9ffff",
'Yb': "#d9ffff",
'Lu': "#d9ffff",
'Hf': "#d9ffff",
'Ta': "#d9ffff",
'W' : "#d9ffff",
'Re': "#d9ffff",
'Os': "#d9ffff",
'Ir': "#d9ffff",
'Pt': "#d9ffff",
'Au': "#d9ffff",
'Hg': "#d9ffff",
'Tl': "#d9ffff",
'Pb': "#d9ffff",
'Bi': "#d9ffff",
'Po': "#d9ffff",
'At': "#d9ffff",
'Rn': "#d9ffff",
'Fr': "#d9ffff",
'Ra': "#d9ffff",
'Ac': "#d9ffff",
'Th': "#d9ffff",
'Pa': "#d9ffff",
'U' : "#d9ffff",
'Np': "#d9ffff",
'Pu': "#d9ffff",
'Am': "#d9ffff",
'Cm': "#d9ffff",
'Bk': "#d9ffff",
'Cf': "#d9ffff",
'D' : "#e2e6e6",
}
def get_element_color(element: str) -> str:
"""
Retruns RGB color code in Hex for the element.
"""
return element2color.get(element.capitalize())
def get_radius(atomic_number: int) -> float:
"""
Get the covalent radius in pm for the element.
"""
return num2covradius[atomic_number]
def get_radius_from_element(element: str) -> float:
"""
Returns the radius of an atom by its element name.
"""
return element2cov[element]
def get_atomic_number(element: str) -> int:
"""
returns the atomic number from the element symbol
"""
return element2num[element]
def get_element(atomic_number: int) -> str:
"""
returns the element symbol from the atomic number
"""
return num2element[atomic_number]
def get_atomlabel(input_atom: str) -> str:
"""
converts an atom name like C12 to the element symbol C.
"""
atom = ''
for x in input_atom: # iterate over characters in i
if re.match(r'^[A-Za-z#]', x): # Alphabet and "#" as allowed characters in names
atom = atom + x.upper() # add characters to atoms until numbers occur
else: # now we have atoms like C, Ca, but also Caaa
break
try:
if atom[0:2].capitalize() in atoms: # fixes names like Caaa to be just Ca
return atom[0:2].capitalize() # atoms first, search for all two-letter atoms
elif atom[0].upper() in atoms:
return atom[0] # then for all one-letter atoms
else:
# print('*** {} is not a valid atom!! ***'.format(atom))
raise KeyError
except(IndexError):
# print('*** {} is not a valid atom! ***'.format(atom))
raise KeyError
if __name__ == '__main__':
print(weight_from_symbol('C'))
ShelXFile-21/shelxfile/misc/misc.py 0000664 0000000 0000000 00000041211 14761331470 0017351 0 ustar 00root root 0000000 0000000 # -*- encoding: utf-8 -*-
# möpß
#
# ----------------------------------------------------------------------------
# "THE BEER-WARE LICENSE" (Revision 42):
# wrote this file. As long as you retain
# this notice you can do whatever you want with this stuff. If we meet some day,
# and you think this stuff is worth it, you can buy me a beer in return.
# Daniel Kratzert
# ----------------------------------------------------------------------------
#
import os
import re
import textwrap
from math import radians, cos, sin, sqrt
from shutil import get_terminal_size
from time import time, perf_counter
from typing import List
dsr_regex = re.compile(r'^rem\s+DSR\s+(PUT|REPLACE).*', re.IGNORECASE)
class ParseOrderError(Exception):
def __init__(self, arg=None, debug=False, verbose=False):
if debug or verbose:
if arg:
print(arg)
else:
print("*** WRONG ODER of INSTRUCTIONS ***")
class ParseNumError(Exception):
def __init__(self, arg=None, debug=False, verbose=False):
if debug or verbose:
if arg:
print(arg)
print("*** WRONG NUMBER OF NUMERICAL PARAMETERS ***")
class ParseParamError(Exception):
def __init__(self, arg=None, debug=False, verbose=False):
if debug or verbose:
if arg:
print(arg)
print("*** WRONG NUMBER OF PARAMETERS ***")
class ParseUnknownParam(Exception):
def __init__(self, arg=None, debug=False, verbose=False):
if debug or verbose:
if arg:
print(arg)
print("*** UNKNOWN PARAMETER ***")
class ParseSyntaxError(Exception):
def __init__(self, arg=None, debug=False, verbose=False):
if debug or verbose:
print("*** Syntax Error ***")
try:
width, height = get_terminal_size() # @UnusedVariable
except():
width = 80
sep_line = (width - 1) * '-'
def remove_file(filename):
"""
removes the file "filename" from disk
program exits when exit is true
platon gets terminated if terminate is true
"""
if os.path.isfile(filename):
try:
os.remove(filename)
except(IOError, OSError):
return False
return True
def find_line(inputlist: List[str], regex: str, start: int = None) -> int:
"""
returns the index number of the line where regex is found in the inputlist
if stop is true, stop searching with first line found
:param regex: regular expression to search
:param start: line number where to start the search
"""
regc = re.compile(regex, re.IGNORECASE)
if start:
for i, string in enumerate(inputlist[start:], start):
if regc.match(string):
return i # returns the index number if regex found
else:
for i, string in enumerate(inputlist):
if regc.match(string):
return i # returns the index number if regex found
return -1 # returns -1 if no regex found
def which(name: str, flags=os.X_OK, exts=None) -> list:
"""
Search PATH for executable files with the given name.
On MS-Windows the only flag that has any meaning is os.F_OK. Any other
flags will be ignored.
"""
if exts is None:
exts = ['.exe', '.EXE', '.bat']
result = []
# exts = filter(None, os.environ.get('PATHEXT', '').split(os.pathsep))
path = os.getenv('PATH', None)
if path is None:
return []
for p in os.getenv('PATH', '').split(os.pathsep):
p = os.path.join(p, name)
if os.access(p, flags):
result.append(p)
for e in exts:
pext = p + e
if os.access(pext, flags):
result.append(pext)
return result
def split_fvar_and_parameter(parameter: float) -> tuple:
"""
Returns the free variable and value of a given parameter e.g. 30.5 for the occupancy.
:return (fvar: int, value: float)
>>> split_fvar_and_parameter(30.5)
(3, 0.5)
>>> split_fvar_and_parameter(31.0)
(3, 1.0)
>>> split_fvar_and_parameter(-30.5)
(-3, -0.5)
>>> split_fvar_and_parameter(11.0)
(1, 1.0)
>>> split_fvar_and_parameter(-11.0)
(-1, -1.0)
>>> split_fvar_and_parameter(-10.33333333)
(-1, -0.33333333)
"""
fvar = abs(int(str(parameter).split('.')[0])) // 10 # The free variable number e.g. 2
value = abs(float(parameter)) % 10 # The value with which the free variable was multiplied e.g. 0.5
if parameter < 0:
value *= -1
fvar *= -1
return fvar, round(value, 8)
def flatten(lis):
"""
Given a list, possibly nested to any level, return it flattened.
From: http://code.activestate.com/recipes/578948-flattening-an-arbitrarily-nested-list-in-python/
>>> flatten([['wer', 234, 'brdt5'], ['dfg'], [[21, 34,5], ['fhg', 4]]])
['wer', 234, 'brdt5', 'dfg', 21, 34, 5, 'fhg', 4]
"""
new_lis = []
for item in lis:
if isinstance(item, (list, tuple)):
new_lis.extend(flatten(item))
else:
new_lis.append(item)
return new_lis
def vol_tetrahedron(a, b, c, d, cell=None):
"""
Returns the volume of a terahedron spanned by four points.
No cell is needed for orthogonal coordinates.
e.g. A = (3, 2, 1), B = (1, 2, 4), C = (4, 0, 3), D = (1, 1, 7)
|u1 u2 u3|
v = 1/6*|v1 v2 v3|
|w1 w2 w3|
AB = (1-3, 2-2, 4-1) = (-2, 0, 3)
AC = ...
AD = ...
V = 1/6[u,v,w]
|-2, 0, 3|
[u,v,w] = | 1, -2, 2| = 24-3-12 = 5
|-2, -1, 6|
V = 1/6*5
>>> cell = (10.5086, 20.9035, 20.5072, 90, 94.13, 90)
>>> a = (0.838817, 0.484526, 0.190081) # a ist um 0.01 ausgelenkt
>>> b = (0.875251, 0.478410, 0.256955)
>>> c = (0.789290, 0.456520, 0.301616)
>>> d = (0.674054, 0.430194, 0.280727)
>>> print('volume of Benzene ring atoms:')
volume of Benzene ring atoms:
>>> print(round(vol_tetrahedron(a, b, c, d, cell), 7))
0.0633528
"""
A = [float(i) for i in a]
B = [float(i) for i in b]
C = [float(i) for i in c]
D = [float(i) for i in d]
if cell:
A = frac_to_cart(a, cell)
B = frac_to_cart(b, cell)
C = frac_to_cart(c, cell)
D = frac_to_cart(d, cell)
AB = subtract_vect(A, B)
AC = subtract_vect(A, C)
AD = subtract_vect(A, D)
D = determinante([AB, AC, AD])
return abs((D / 6))
def time_this_method(f):
"""
Rather promitive way of timing a method. More advanced would be the profilehooks module.
"""
from functools import wraps
@wraps(f)
def wrapper(*args, **kwargs):
t1 = perf_counter()
result = f(*args, **kwargs)
t2 = perf_counter()
print(f'Time for "{f.__name__ + "()"}": {(t2 - t1) * 1000:5.3} ms\n')
return result
return wrapper
def chunks(l: list, n: int) -> list:
"""
returns successive n-sized chunks from l.
"""
return [l[i:i + n] for i in range(0, len(l), n)]
def multiline_test(line: str) -> bool:
"""
test if the current line is a multiline with "=" at the end
:param line: 'O1 3 -0.01453 1.66590 0.10966 11.00 0.05 ='
"""
if line.rfind('=') > -1:
# A '=' character in a rem line is not a line break!
if line.startswith("REM") and not dsr_regex.match(line):
return False
return True
else:
return False
class TextLine:
def __init__(self, initdata):
"""
#>>> t = TextLine('foo')
#>>> t.id
"""
self.data = initdata
self.next = None
self.id = time()
def get_data(self):
return self.data
def get_next(self):
return self.next
def set_data(self, newdata):
self.data = newdata
def set_next(self, newnext):
self.next = newnext
class ResList():
"""
Contains the lines of the res file as unordered linked list.
"""
def __init__(self):
"""
>>> res = ResList()
>>> res
>>> res.append('zweiter')
>>> res.add('erster')
>>> res.add('dritter')
>>> res.append('vierter')
>>> res.size
4
>>> res.tail.get_data()
'vierter'
>>> res
dritter
erster
zweiter
vierter
"""
self.head = None
self.tail = None
self.size = 0
def __repr__(self):
current = self.head
datalist = []
if not self.head:
return ''
while current != self.tail:
datalist.append(current.get_data())
current = current.get_next()
datalist.append(self.tail.get_data())
return "\n".join(datalist)
def is_empty(self):
return self.head is None
def add(self, item):
temp = TextLine(item)
temp.set_next(self.head)
self.head = temp
self.size += 1
def search(self, item):
current = self.head
found = False
while current is not None and not found:
if current.get_data() == item:
found = True
else:
current = current.get_next()
return found
def remove(self, item):
current = self.head
previous = None
found = False
while not found:
if current.get_data() == item:
found = True
else:
previous = current
current = current.get_next()
if previous is None:
self.head = current.get_next()
else:
previous.setNext(current.get_next())
self.size -= 1
def append(self, item):
temp = TextLine(item)
if not self.head:
self.head = temp
else:
last = self.tail
last.set_next(temp)
self.tail = temp
self.size += 1
def wrap_line(line: str) -> str:
"""
Wraps long lines according to SHELXL syntax with = at end and space characters before the next line.
The wrapping will only be at whitespace, not inside words.
"""
maxlen = 79
if len(line) < maxlen:
line = ''.join(line)
return line
line = textwrap.wrap(line, maxlen, subsequent_indent=' ', drop_whitespace=False, replace_whitespace=False)
if len(line) > 1:
newline = []
for n, ln in enumerate(line):
if n < len(line) - 1:
ln += ' =\n'
newline.append(ln)
line = ' '.join(newline)
else:
line = ''.join(line)
return line
def range_resolver(atoms_range: list, atom_names: list) -> list:
"""
Resolves the atom names of ranges like "C1 > C5"
and works for each restraint line separately.
:param atoms_range: atoms with a range definition
:param atom_names: names of atoms in the fragment
"""
# dict with lists of positions of the > or < sign:
rightleft = {'>': [], '<': []}
for rl in rightleft:
for num, i in enumerate(atoms_range):
i = i.upper()
if rl == i:
# fill the dictionary:
rightleft[rl].append(num)
for rl in rightleft:
# for each sign:
for i in rightleft[rl]:
# for each position of < or >:
if rl == '>':
# forward range
left = atom_names.index(atoms_range[i - 1]) + 1
right = atom_names.index(atoms_range[i + 1])
atoms_range[i:i + 1] = atom_names[left:right]
else:
# backward range
left = atom_names.index(atoms_range[i - 1])
right = atom_names.index(atoms_range[i + 1]) + 1
names = atom_names[right:left]
names.reverse() # counting backwards
atoms_range[i:i + 1] = names
return atoms_range
def walkdir(rootdir, include="", exclude=""):
"""
Returns a list of files in all subdirectories with full path.
:param rootdir: base path from which walk should start
:param filter: list of file endings to include only e.g. ['.py', '.res']
:return: list of files
#>>> walkdir("../docs") #doctest: +REPORT_NDIFF +NORMALIZE_WHITESPACE +ELLIPSIS
#['../docs/test.txt']
#>>> walkdir("../setup/modpath.iss")
#['../setup/modpath.iss']
#>>> walkdir("../setup/modpath.iss", exclude=['.iss'])
#[]
#>>> walkdir("../docs", exclude=['.txt']) #doctest: +REPORT_NDIFF +NORMALIZE_WHITESPACE +ELLIPSIS
#[]
"""
results = []
if not os.path.isdir(rootdir):
if os.path.splitext(rootdir)[1] in exclude:
return []
return [rootdir]
for root, sub_folders, files in os.walk(rootdir):
for file in files:
fullfilepath = os.path.join(root, file)
if exclude and os.path.splitext(fullfilepath)[1] in exclude:
continue
if include:
if os.path.splitext(fullfilepath)[1] in include:
results.append(os.path.normpath(fullfilepath).replace('\\', '/'))
else:
results.append(os.path.normpath(fullfilepath).replace('\\', '/'))
return results
def frac_to_cart(frac_coord: (list, tuple), cell: list) -> list:
"""
Converts fractional coordinates to cartesian coodinates
:param frac_coord: [float, float, float]
:param cell: [float, float, float, float, float, float]
"""
a, b, c, alpha, beta, gamma = cell
x, y, z = frac_coord
alpha = radians(alpha)
beta = radians(beta)
gamma = radians(gamma)
cosastar = (cos(beta) * cos(gamma) - cos(alpha)) / (sin(beta) * sin(gamma))
sinastar = sqrt(1 - cosastar ** 2)
xc = a * x + (b * cos(gamma)) * y + (c * cos(beta)) * z
yc = 0 + (b * sin(gamma)) * y + (-c * sin(beta) * cosastar) * z
zc = 0 + 0 + (c * sin(beta) * sinastar) * z
return [xc, yc, zc]
def cart_to_frac(cart_coord: list, cell: list) -> tuple:
"""
converts cartesian coordinates to fractional coordinates
:param cart_coord: [float, float, float]
:param cell: [float, float, float, float, float, float]
"""
a, b, c, alpha, beta, gamma = cell
xc, yc, zc = cart_coord
alpha = radians(alpha)
beta = radians(beta)
gamma = radians(gamma)
cosastar = (cos(beta) * cos(gamma) - cos(alpha)) / (sin(beta) * sin(gamma))
sinastar = sqrt(1 - cosastar ** 2)
z = zc / (c * sin(beta) * sinastar)
y = (yc - (-c * sin(beta) * cosastar) * z) / (b * sin(gamma))
x = (xc - (b * cos(gamma)) * y - (c * cos(beta)) * z) / a
return x, y, z
def determinante(a):
"""
return determinant of 3x3 matrix
"""
return (a[0][0] * (a[1][1] * a[2][2] - a[2][1] * a[1][2])
- a[1][0] * (a[0][1] * a[2][2] - a[2][1] * a[0][2])
+ a[2][0] * (a[0][1] * a[1][2] - a[1][1] * a[0][2]))
def subtract_vect(a, b):
"""
subtract vector b from vector a
Deprecated, use mpmath instead!!!
:param a: [float, float, float]
:param b: [float, float, float]
"""
return (a[0] - b[0],
a[1] - b[1],
a[2] - b[2])
def matrix_multiply(A, B):
result = [[0 for _ in range(len(B[0]))] for _ in range(len(A))]
for i in range(len(A)):
for j in range(len(B[0])):
result[i][j] = sum(A[i][k] * B[k][j] for k in range(len(B)))
return result
def transpose_matrix(matrix):
return list(zip(*matrix))
def qr_decomposition(matrix):
n = len(matrix)
Q = [[0.0] * n for _ in range(n)]
R = [[0.0] * n for _ in range(n)]
# Gram-Schmidt
for i in range(n):
Q[i] = [matrix[j][i] for j in range(n)]
for j in range(i):
R[j][i] = sum(Q[j][k] * Q[i][k] for k in range(n))
Q[i] = [Q[i][k] - R[j][i] * Q[j][k] for k in range(n)]
norm = sqrt(sum(Q[i][k] ** 2 for k in range(n)))
R[i][i] = norm
Q[i] = [Q[i][k] / norm for k in range(n)]
Q_transposed = transpose_matrix(Q)
return Q_transposed, R
def eigenvals(matrix: list[list[float]], iterations: int = 100) -> tuple[float, float, float]:
"""
Calculates eigenvalues of a 3x3 matrix.
"""
A = matrix
for _ in range(iterations):
Q, R = qr_decomposition(A)
A = matrix_multiply(R, Q)
eigenvalues = [A[i][i] for i in range(len(A))]
return eigenvalues[2], eigenvalues[1], eigenvalues[0]
if __name__ == '__main__':
matrix = [
[0.1, 0.02, 0.03],
[0.02, 0.2, 0.01],
[0.03, 0.01, 0.15]
]
import numpy as np
eigenvalues1 = eigenvals(matrix)
eigenvalues2 = np.linalg.eigvals(matrix)
# Überprüfen, ob die Matrix NPD ist
if any(ev <= 0 for ev in eigenvalues1):
print("Die ADP-Matrix ist nicht positiv definit (NPD).")
else:
print("Die ADP-Matrix ist positiv definit.")
print(eigenvalues1)
print(eigenvalues2)
ShelXFile-21/shelxfile/refine/ 0000775 0000000 0000000 00000000000 14761331470 0016362 5 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/refine/__init__.py 0000664 0000000 0000000 00000000000 14761331470 0020461 0 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/refine/refine.py 0000664 0000000 0000000 00000026434 14761331470 0020215 0 ustar 00root root 0000000 0000000 # -*- encoding: utf-8 -*-
# möp
#
# ----------------------------------------------------------------------------
# "THE BEER-WARE LICENSE" (Revision 42):
# wrote this file. As long as you retain
# this notice you can do whatever you want with this stuff. If we meet some day,
# and you think this stuff is worth it, you can buy me a beer in return.
# Daniel Kratzert
# ----------------------------------------------------------------------------
#
from __future__ import print_function
import os
import re
import subprocess
import sys
from contextlib import suppress
from pathlib import Path
from shutil import which, copyfile
with suppress(ImportError):
from shelxfile import Shelxfile
from shelxfile.misc.misc import remove_file, sep_line, find_line
from shelxfile.shelx.cards import ACTA
def get_xl_version_string(exe: str) -> str:
"""
Extracts the version string from a SHELXL executable.
This is fast and needs no hashes etc.
:type exe: str
:param exe: path to SHELXL executable
"""
try:
with open(exe, 'rb') as f:
binary = f.read()
position = binary.find(b'Version 201')
if position > 0:
f.seek(position + 8, 0) # seek to version string
version = f.read(6) # read version string
return version.decode('ascii')
else:
return ''
except IOError:
print("Could not determine SHELXL version. Refinement might fail to run.")
return ''
def find_shelxl_exe(shelxpath=None) -> str:
"""
returns the appropriate shelxl executable
"""
names = ['shelxl', 'xl']
download = 'You can download SHELXL at http://shelx.uni-goettingen.de'
exe = ''
if shelxpath:
return shelxpath
for name in names:
exe = which(name)
if not exe:
continue
version = get_xl_version_string(exe)
if not version:
print('Your SHELXL version', exe, 'is too old for this Program')
print('Please use SHELXL 2017 or above!')
print(download)
version = version.split('/')
if int(version[0]) < 2017:
print('Your SHELXL version is too old. Please use SHELXL 2017 or above!')
print(download)
else:
return exe
return exe
class ShelxlRefine():
"""
A class to do a shelxl refinement. It is only for shelxl 2017 and above!
The resfilename should be without ending.
"""
def __init__(self, shx: 'Shelxfile', resfile_path: Path, shelxpath: str = None):
self.shx = shx
self.shelxpath = shelxpath
self.resfile_name = resfile_path.stem
self._shelx_command = find_shelxl_exe(shelxpath)
self.backup_file = os.path.abspath(str(self.resfile_name + '.shx-bak'))
self._acta_card = '' # stores the ACTA values if acta is removed before refinement
if not self._shelx_command:
print('\nSHELXL executable not found in system path.\n')
print('You can download SHELXL at http://shelx.uni-goettingen.de\n')
def get_b_array(self):
"""
Approximates the B array size to ensure refinement.
"""
number_of_atoms = self.shx.atoms.number
# This is a rough aproximation, but it works until you have a really high number of processors:
barray = number_of_atoms * 8
if barray <= 3000:
barray = 3000
return barray
def remove_acta_card(self, acta_card):
"""
Removes ACTA x from reslist and stores value in self._acta_card.
"""
if not acta_card:
return
self._acta_card = acta_card._textline.strip('\r\n')[:]
del self.shx._reslist[self.shx.index_of(acta_card)]
# acta_index = self.shx.index_of(acta_card)
# self.shx.delete_on_write.update([acta_index])
self.shx.acta = None
def restore_acta_card(self):
"""
Place ACTA after UNIT
"""
if not self._acta_card:
return
acta = ACTA(self.shx, self._acta_card.split())
self.shx._reslist.insert(self.shx.unit.index + 1, ' ')
self.shx.acta = self.shx._assign_card(acta, self.shx.unit.index + 1)
def backup_shx_file(self):
"""
makes a copy of the res file
make backup in shxsaves before every fragment fit.
name: self.resfile_name-date-time-seconds.res
"""
import datetime
now = datetime.datetime.now()
timestamp = (str(now.year) + '_' + str(now.month) + '_' + str(now.day) + '_' +
str(now.hour) + '-' + str(now.minute) + '-' + str(now.second))
resfile = os.path.abspath(str(self.resfile_name + '.res'))
bakup_dir = os.path.abspath(os.path.dirname(resfile)) + os.path.sep + os.path.relpath('shxsaves')
try:
copyfile(resfile, self.backup_file)
except IOError:
print('*** Unable to make backup file from {}. ***'.format(resfile))
sys.exit()
if not os.path.exists(bakup_dir):
try:
os.makedirs(bakup_dir)
except(IOError, OSError):
print('*** Unable to create backup directory {}. ***'.format(bakup_dir))
try:
copyfile(resfile,
bakup_dir + os.path.sep + os.path.split(self.resfile_name)[1] + '_' + timestamp + '.res')
except IOError:
print('\n*** Unable to make backup file from {} in shxsaves. ***'.format(resfile))
def restore_shx_file(self):
"""
restores filename from backup
"""
resfile = os.path.abspath(str(self.resfile_name + '.res'))
try:
print('*** Restoring previous res file. ***')
copyfile(self.backup_file, resfile)
except IOError:
print('Unable to restore res file from {}.'.format(self.backup_file))
try:
remove_file(self.backup_file)
except IOError:
print('Unable to delete backup file {}.'.format(self.backup_file))
def pretty_shx_output(self, out: str):
"""
selectively prints the output from shelx
"""
if out.startswith(' + Copyright(C)'):
print(' SHELXL {}'.format(' '.join(out.split()[6:8])), end='')
if out.startswith(' R1'):
line = out[:].split()
print(' {} {} {:>6}'.format(line[0], line[1], line[2][:6]), end='')
if re.match(r'.*CANNOT RESOLVE (SAME|RIGU|SIMU|DELU)', out):
print('\nWarning: Are you sure that all atoms are in the correct order?\n')
if re.match(r'.*CANNOT\s+OPEN\s+FILE.*hkl.*', out):
print('*** No hkl file found! ***')
print('*** You need a proper hkl file to run SHELXL! ***')
sys.exit()
if re.match(r'.*\*\* Extinction \(EXTI\) or solvent.*', out):
return
if re.match(r'.*\*\* MERG code changed to 0', out):
return
if re.match(r'.*\*\* Bond\(s\) to .* ignored', out):
return
if re.match(r'.*\*\*.*', out):
print('\n SHELXL says:')
print(' {}'.format(out.strip('\n\r')), end='')
if 'before cycle' in out:
print(out, end='')
if 'finished at' in out:
print(out, end='')
def run_shelxl(self, anis: bool = False, backup_before: bool = True) -> None:
"""
This method runs shelxl 2013 on the res file self.resfile_name
"""
if not self._shelx_command:
print('Unable to refine.')
return
if anis:
self.shx.insert_anis()
status = True
resfile = self.resfile_name + '.res'
hklfile = self.resfile_name + '.hkl'
current_path = Path('.').resolve()
# Go into path of resfile:
os.chdir(Path(resfile).parent)
if not os.path.exists(hklfile):
print('You need a proper hkl file to run SHELXL.')
sys.exit()
command_line = ['{}'.format(self._shelx_command), "-b{}".format(self.get_b_array()),
'{}'.format(self.resfile_name)]
if backup_before:
self.backup_shx_file()
print(sep_line)
print(' Running SHELXL with "{}" and "{}"'.format(' '.join(command_line), self.shx.cycles))
with subprocess.Popen(command_line, stdout=subprocess.PIPE, stderr=subprocess.STDOUT, bufsize=1,
universal_newlines=True) as p:
for line in p.stdout.readlines():
# output only the most importand things from shelxl:
self.pretty_shx_output(line)
lstfile = Path(f'{self.resfile_name}.lst')
if lstfile.exists() and lstfile.is_file():
self.check_refinement_results(lstfile.read_text('latin1').splitlines(keepends=False))
# Go back to the path before
os.chdir(current_path)
if p.returncode != 0:
status = False
if os.stat(resfile).st_size < 10:
# status is False if shelx was unsecessful
status = False
if not status:
print(sep_line)
print('\nError: SHELXL terminated unexpectedly.')
print('Check for errors in your SHELX input file!\n')
self.restore_shx_file()
sys.exit()
def check_refinement_results(self, list_file):
"""
Does some checks if the refinement makes sense e.g. if the data to parameter
ratio is in an acceptable range.
"""
regex_final = r' Final Structure Factor Calculation.*'
final_results = find_line(list_file, regex_final)
# find data and parameters:
try:
dataobj = re.search(r'(\d+\s+data)', list_file[final_results + 4])
data = float(dataobj.group(0).split()[0])
parameterobj = re.search(r'(\d+\s+parameters)', list_file[final_results + 4])
parameters = float(parameterobj.group(0).split()[0])
restrobj = re.search(r'(\d+\s+restraints)', list_file[find_line(list_file, r" GooF = S =.*")])
restraints = float(restrobj.group(0).split()[0])
except AttributeError:
if self.shx.debug:
raise
return False
try:
data_to_parameter_ratio = data / parameters
restr_ratio = ((data + restraints) / parameters)
except ZeroDivisionError:
if self.shx.debug:
raise
return False
lattline = find_line(list_file, r'^ LATT.*')
centro = None
if lattline:
try:
latt = int(list_file[lattline].split()[1])
except ValueError:
latt = 1
if latt > 0:
centro = True
else:
centro = False
if centro and data_to_parameter_ratio < 10:
print('*** Warning! The data/parameter ratio is getting low (ratio = {:.1f})! ***'
'\n*** but consider (data+restraints)/parameter = {:.1f} ***'
.format(data_to_parameter_ratio, restr_ratio))
if not centro and data_to_parameter_ratio < 7.5:
print('*** Warning! The data/parameter ratio is getting low (ratio = {:.1f})! ***'
'\n*** but consider (data+restraints)/parameter = {:.1f} ***'
.format(data_to_parameter_ratio, restr_ratio))
if __name__ == '__main__':
pass
ShelXFile-21/shelxfile/shelx/ 0000775 0000000 0000000 00000000000 14761331470 0016235 5 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/shelx/__init__.py 0000664 0000000 0000000 00000000000 14761331470 0020334 0 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/shelx/cards.py 0000664 0000000 0000000 00000155472 14761331470 0017721 0 ustar 00root root 0000000 0000000 import re
from math import cos, radians, sqrt, sin
from typing import List, Union, TYPE_CHECKING, Optional, Iterator, Tuple, Dict, Generator
from shelxfile.atoms.pairs import AtomPair
from shelxfile.misc.dsrmath import my_isnumeric, SymmetryElement, OrthogonalMatrix, Matrix
from shelxfile.misc.misc import chunks, ParseParamError, ParseNumError, \
ParseOrderError, ParseSyntaxError
if TYPE_CHECKING:
from shelxfile import Shelxfile
from shelxfile.atoms.atom import Atom
"""
SHELXL cards:
ABIN n1 n2
ACTA 2θfull[#]
AFIX mn d[#] sof[11] U[10.08]
ANIS n
ANIS names
ANSC six coefficients
ANSR anres[0.001]
BASF scale factors
BIND atom1 atom2
BIND m n
BLOC n1 n2 atomnames
BOND atomnames
BUMP s [0.02]
CELL λ a b c α β γ
CGLS nls[0] nrf[0] nextra[0]
CHIV V[0] s[0.1] atomnames
CONF atomnames max_d[1.9] max_a[170]
CONN bmax[12] r[#] atomnames or CONN bmax[12]
DAMP damp[0.7] limse[15]
DANG d s[0.04] atom pairs
DEFS sd[0.02] sf[0.1] su[0.01] ss[0.04] maxsof[1]
DELU s1[0.01] s2[0.01] atomnames
DFIX d s[0.02] atom pairs
DISP E f' f"[#] mu[#]
EADP atomnames
END
EQIV $n symmetry operation
EXTI x[0]
EXYZ atomnames
FEND
FLAT s[0.1] four or more atoms
FMAP code[2] axis[#] nl[53]
FRAG code[17] a[1] b[1] c[1] α[90] β[90] γ[90]
FREE atom1 atom2
FVAR osf[1] free variables
GRID sl[#] sa[#] sd[#] dl[#] da[#] dd[#]
HFIX mn U[#] d[#] atomnames
HKLF N[0] S[1] r11...r33[1 0 0 0 1 0 0 0 1] sm[1] m[0]
HTAB dh[2.0]
HTAB donor-atom acceptor-atom
ISOR s[0.1] st[0.2] atomnames
LATT N[1]
LAUE E
LIST m[#] mult[1]
L.S. nls[0] nrf[0] nextra[0]
MERG n[2]
MORE m[1]
MOVE dx[0] dy[0] dz[0] sign[1]
MPLA na atomnames
NCSY DN sd[0.1] su[0.05] atoms
NEUT
OMIT atomnames
OMIT s[-2] 2θ(lim)[180]
OMIT h k l
PART n sof
PLAN npeaks[20] d1[#] d2[#]
PRIG p[#]
REM
RESI class[ ] number[0] alias
RIGU s1[0.004] s2[0.004] atomnames
RTAB codename atomnames
SADI s[0.02] pairs of atoms
SAME s1[0.02] s2[0.04] atomnames
SFAC elements
SFAC E a1 b1 a2 b2 a3 b3 a4 b4 c f' f" mu r wt
SHEL lowres[infinite] highres[0]
SIMU s[0.04] st[0.08] dmax[2.0] atomnames
SIZE dx dy dz
SPEC del[0.2]
STIR sres step[0.01]
SUMP c sigma c1 m1 c2 m2 ...
SWAT g[0] U[2]
SYMM symmetry operation
TEMP T[20]
TITL [ ]
TWIN 3x3 matrix [-1 0 0 0 -1 0 0 0 -1] N[2]
TWST N[0]
UNIT n1 n2 ...
WGHT a[0.1] b[0] c[0] d[0] e[0] f[.33333]
WIGL del[0.2] dU[0.2]
WPDB n[1]
XNPD Umin[-0.001]
ZERR Z esd(a) esd(b) esd(c) esd(α) esd(β) esd(γ)
"""
class Residue():
def __init__(self):
self.shx: Optional['Shelxfile'] = None
self._spline: str = ''
self.residue_class: str = '' # '' is the default class (with residue number 0)
@property
def residue_number(self) -> List[int]:
if '_' in self._spline[0] and '$' not in self._spline[0]:
_, suffix = self._spline[0].upper().split('_')
if suffix.isdigit():
# TODO: implement _+, _- and _*
if '*' in suffix:
return list(self.shx.residues.residue_numbers.keys()) # type: ignore
else:
return [int(suffix)]
return self.shx.residues.residue_classes.get(self.residue_class, [0]) # type: ignore
class Restraint(Residue):
def __init__(self, shx: 'Shelxfile', spline: list):
"""
Base class for parsing restraints.
TODO: resolve ranges like SADI_CCF3 O1 > F9
"""
super().__init__()
self.shx: 'Shelxfile' = shx
self.textline: str = ' '.join(spline)
self.name: Optional[str] = None
self.atoms: List[Atom] = []
@property
def index(self) -> int:
return self.shx.index_of(self)
def _parse_line(self, spline: List[str]):
"""
Residues may be referenced by any instruction that allows atom names; the reference takes
the form of the character '_' followed by either the residue class or number without intervening
spaces.
Individual atom names in an instruction may be followed by '_' and a residue number, but not by '_* ' or '_'
and a residue class. If an atom name is not followed by a residue number, the current residue is
assumed (unless overridden by a global residue number or class appended to the instruction
codeword).
"""
self._spline = spline
if '_' in spline[0]:
self.name, suffix = spline[0].upper().split('_')
# a residue class has to start with a letter, but can contain numbers:
if len(suffix) > 0 and re.match(r'[a-zA-Z]', suffix):
self.residue_class: str = suffix
else:
self.name = spline[0].upper()
self._set_defs_values()
self._check_if_class_name_fits_to_command()
params = []
atoms = []
for x in spline[1:]:
if my_isnumeric(x):
params.append(float(x))
else:
atoms.append(x)
# if pairs:
# return params, self.get_atompairs(atoms)
# else:
return params, atoms
def _get_atompairs(self, atoms: List[str]) -> List[AtomPair]:
pairs = []
for p in chunks(atoms, 2):
pairs.append(AtomPair(*p))
return pairs
def _check_if_class_name_fits_to_command(self) -> None:
if self.shx.debug and self.__class__.__name__ != self.name:
print('*** Trying to parse restraint with wrong class ***')
raise ParseSyntaxError(debug=self.shx.debug, verbose=self.shx.verbose)
def _set_defs_values(self) -> None:
# Beware! DEFS changes only the non-defined default values:
# DEFS sd[0.02] sf[0.1] su[0.01] ss[0.04] maxsof[1]
if self.shx.defs: # and self.shx.defs.active:
if self.name == 'DFIX':
self.s = self.shx.defs.sd
if self.name == 'SAME':
self.s1 = self.shx.defs.sd
self.s2 = self.shx.defs.sd * 2
if self.name == 'SADI':
self.s = self.shx.defs.sd
if self.name == 'CHIV':
self.s = self.shx.defs.sf
if self.name == 'FLAT':
self.s = self.shx.defs.sf
if self.name == 'DELU':
self.s1 = self.shx.defs.su
self.s2 = self.shx.defs.su
if self.name == 'SIMU':
self.s = self.shx.defs.ss
self.st = self.shx.defs.ss * 2
def _paircheck(self):
if not self.atoms:
return
if len(self.atoms) % 2 != 0 and (self.shx.debug or self.shx.verbose):
print('*** Wrong number of numerical parameters ***')
print('Instruction: {}'.format(self.textline))
if self.shx.debug:
raise ParseNumError(debug=self.shx.debug, verbose=self.shx.verbose)
def __iter__(self) -> Iterator[str]:
for x in self.textline.split():
yield x
def __repr__(self) -> str:
return self.textline
def __str__(self) -> str:
return self.textline
'''# print(self.atoms, self.residue_number)
s = self.s if hasattr(self, 's') else ''
s1 = self.s1 if hasattr(self, 's1') else ''
s2 = self.s2 if hasattr(self, 's2') else ''
st = self.st if hasattr(self, 'st') else ''
return f"{self.name}" \
f"{' ' if s else ''}{s}" \
f"{' ' if s1 else ''}{s1}" \
f"{' ' if s2 else ''}{s2}" \
f"{' ' if st else ''}{st} " \
f"{' '.join(self.atoms)}"'''
def split(self):
return self.textline.split()
class Command():
"""
A class to parse all general commands except restraints.
"""
def __init__(self, shx: 'Shelxfile', spline: List[str]):
self._shx: 'Shelxfile' = shx
self._spline: List[str] = spline
self.residue_class: str = ''
self._textline: str = ' '.join(spline)
def _parse_line(self, spline: List[str], intnums: bool = False) -> Tuple[List[Union[int, float]], List[str]]:
"""
:param spline: Split shelxl line
:param intnums: if numerical parameters should be integer
:return: Tuple of (numerical parameter, words)
"""
if '_' in spline[0]:
self._card_name, suffix = spline[0].upper().split('_')
else:
self._card_name = spline[0].upper()
numparams = []
words = []
for x in spline[1:]: # all values after SHELX card
if str.isdigit(x[0]) or x[0] in '+-':
if intnums:
numparams.append(int(x))
else:
numparams.append(float(x))
else:
words.append(x)
return numparams, words
def set(self, value):
self.__init__(self._shx, value.split())
@property
def index(self):
return self._shx.index_of(self)
@property
def position(self) -> int:
return self.index
def __iter__(self):
for x in self.__repr__().split():
yield x
def split(self):
return self._textline.split()
def __str__(self):
return self._textline
def __repr__(self):
return self._textline
class ABIN(Command):
def __init__(self, shx, spline):
"""
ABIN n1 n2
"""
super(ABIN, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
if len(p) > 0:
self.n1 = p[0]
if len(p) > 1:
self.n2 = p[1]
class ANIS(Command):
def __init__(self, shx, spline: List):
"""
ANIS
ANIS n
ANIS names
Make either all atoms anisotropic (with just ANIS) or specific atoms with ANIS names.
Also, wildcards like 'ANIS $CL' would make all chlorine atoms anisotropic.
Since ANIS, like other instructions, applies to the current residue unless otherwise specified,
ANIS_* $S would be required to make the sulfur atoms in all residues anisotropic.
ANIS n makes the next n isotropic non-hydrogen atoms anisotropic.
"""
super(ANIS, self).__init__(shx, spline)
p, self.atoms = self._parse_line(spline)
self.over_all = True
if len(p) > 0:
self.over_all = False
self.n = p[0]
if len(self.atoms) > 0:
self.over_all = False
def __bool__(self):
return True
class MPLA(Command):
def __init__(self, shx, spline: List):
"""
MPLA na atomnames
"""
super(MPLA, self).__init__(shx, spline)
p, self.atoms = self._parse_line(spline, intnums=True)
if len(p) > 0:
self.na = p[0]
class MORE(Command):
def __init__(self, shx, spline: List):
"""
MORE m[1]
"""
super(MORE, self).__init__(shx, spline)
self.m = 1
p, _ = self._parse_line(spline, intnums=True)
self.m = p[0]
class CELL(Command):
def __init__(self, shx, spline: List):
"""
CELL λ a b c α β γ
"""
super(CELL, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self._cell_list = []
if len(p) > 0:
self.wavelen = float(p[0])
if len(p) > 6:
self._cell_list = p[1:]
self.a = p[1]
self.b = p[2]
self.c = p[3]
self.alpha = p[4]
self.beta = p[5]
self.gamma = p[6]
self.cosal = cos(radians(self.alpha))
self.cosbe = cos(radians(self.beta))
self.cosga = cos(radians(self.gamma))
self.V = self.volume
self.o = OrthogonalMatrix(self.a, self.b, self.c, self.alpha, self.beta, self.gamma)
# calculate reciprocal lattice vectors:
self.astar = (self.b * self.c * sin(radians(self.alpha))) / self.V
self.bstar = (self.a * self.c * sin(radians(self.beta))) / self.V
self.cstar = (self.a * self.b * sin(radians(self.gamma))) / self.V
# matrix with the reciprocal lattice vectors:
self.N = Matrix([[self.astar, 0, 0],
[0, self.bstar, 0],
[0, 0, self.cstar]])
else:
raise ParseSyntaxError(debug=shx.debug, verbose=shx.verbose)
@property
def volume(self) -> float:
"""
calculates the volume of a unit cell
"""
try:
ca, cb, cg = cos(radians(self.alpha)), cos(radians(self.beta)), cos(radians(self.gamma))
v = self.a * self.b * self.c * sqrt(1 + 2 * ca * cb * cg - ca ** 2 - cb ** 2 - cg ** 2)
except AttributeError:
# No valid celll
v = 0.0
return v
def __iter__(self):
return iter(self._cell_list)
def __getitem__(self, item: Union[slice, int]) -> Union[List[float], float]:
return self._cell_list[item]
class ZERR(Command):
def __init__(self, shx, spline: List):
"""
ZERR Z esd(a) esd(b) esd(c) esd(α) esd(β) esd(γ)
"""
super(ZERR, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.Z = 1
if len(p) > 0:
self.Z = p[0]
if len(p) > 6:
self.esd_list = p[1:]
self.esd_a = p[0]
self.esd_b = p[1]
self.esd_c = p[2]
self.esd_al = p[3]
self.esd_be = p[4]
self.esd_ga = p[5]
class AFIX(Command):
def __init__(self, shx, spline: list):
"""
AFIX mn d[#] sof[11] U[10.08]
"""
super(AFIX, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.U = 10.08
self.sof = 11.0
self.mn = None
self.d = None
if len(p) > 0:
self.mn = int(p[0])
if len(p) > 1:
self.d = p[1]
if len(p) > 2:
self.sof = p[2]
if len(p) > 3:
self.U = p[3]
def __bool__(self):
if self.mn and self.mn > 0:
return True
else:
return False
class Residues():
def __init__(self, shx):
self.shx = shx
self.all_residues: list = []
self.residue_classes: dict = {} # class: numbers
def append(self, resi: 'RESI') -> None:
"""
Adds a new residues to the list of residues.
"""
self.all_residues.append(resi)
# Collect dict with class: numbers
if resi.residue_class in self.residue_classes:
self.residue_classes[resi.residue_class].append(resi.residue_number)
else:
self.residue_classes[resi.residue_class] = [resi.residue_number]
@property
def residue_numbers(self):
return dict((x.residue_number, x.residue_class) for x in self.shx.residues.all_residues)
class RESI(Command):
def __init__(self, shx: 'Shelxfile', spline: List[str]):
"""
RESI class[ ] number[0] alias
"""
super().__init__(shx, spline)
self.shx = shx
self.residue_class = ''
self.residue_number: int = 0
self.alias: Optional[int] = None
self.chain_id: Optional[int] = None
self._textline: str = ' '.join(spline)
if len(spline) < 2 and (self.shx.debug or self.shx.verbose):
print('*** Wrong RESI definition found! Check your RESI instructions ***')
raise ParseParamError(debug=self.shx.debug, verbose=self.shx.verbose)
self._get_resi_definition(spline)
if self.residue_number < -999 or self.residue_number > 9999:
if self.shx.debug or self.shx.verbose:
print('*** Invalid residue number given. ****')
if self.shx.debug:
raise ParseSyntaxError(debug=self.shx.debug, verbose=self.shx.verbose)
def _get_resi_definition(self, resi: List[str]) -> Tuple[str, int, str, int]:
"""
RESI class[ ] number[0] alias
Returns the residue number and class of a string like 'RESI TOL 1'
or 'RESI 1 TOL'
Residue names may now begin with a digit.
They must however contain at least one letter
Allowed residue numbers is now from -999 to 9999 (2017/1)
"""
alpha = re.compile('[a-zA-Z]')
for x in resi:
if alpha.search(x):
if ':' in x:
# contains ":" thus must be a chain-id+number
self.chain_id, self.residue_number = x.split(':')[0], int(x.split(':')[1])
else:
# contains letters, must be a name (class)
self.residue_class = x
else:
# everything else can only be a number
if self.residue_number > 0:
self.alias = int(x)
else:
try:
self.residue_number = int(x)
except ValueError:
self.residue_number = 0
return self.residue_class, self.residue_number, self.chain_id, self.alias
def __bool__(self) -> bool:
if self.residue_number > 0:
return True
else:
return False
class PART(Command):
def __init__(self, shx, spline: list):
"""
PART n sof
"""
super(PART, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.sof = 11.0
self.n = 0
try:
self.n = int(p[0])
except(ValueError, IndexError):
if self.shx.debug or self.shx.verbose:
print('*** Wrong PART definition in line {} found! '
'Check your PART instructions ***'.format(shx.error_line_num))
if self.shx.debug:
raise ParseSyntaxError(debug=True)
self.n = 0
if len(p) > 1:
self.sof = float(p[1])
def __bool__(self):
if self.n > 0:
return True
else:
return False
class XNPD(Command):
def __init__(self, shx, spline: list):
"""
XNPD Umin[-0.001]
"""
super(XNPD, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.Umin = -0.001
if len(p) > 0:
self.Umin = p[0]
class SIZE(Command):
def __init__(self, shx, spline: list):
"""
SIZE dx dy dz
"""
super(SIZE, self).__init__(shx, spline)
self.dx, self.dy, self.dz = None, None, None
p, _ = self._parse_line(spline)
if len(p) > 0:
self.dx = p[0]
if len(p) > 1:
self.dy = p[1]
if len(p) > 2:
self.dz = p[2]
def _as_text(self):
if all([self.dx, self.dy, self.dz]):
return "SIZE {:,g} {:,g} {:,g}".format(self.dx, self.dy, self.dz)
else:
return ""
@property
def max(self):
return max(self.dx, self.dy, self.dz)
@property
def mid(self):
return sorted([self.dx, self.dy, self.dz])[1]
@property
def min(self):
return min(self.dx, self.dy, self.dz)
def __repr__(self):
return self._as_text()
def __str__(self):
return self._as_text()
class SHEL(Command):
def __init__(self, shx, spline: list):
"""
SHEL lowres[infinite] highres[0]
"""
super(SHEL, self).__init__(shx, spline)
params, _ = self._parse_line(spline)
self.lowres = None
self.highres = None
if len(params) > 0:
self.lowres = params[0]
if len(params) > 1:
self.highres = params[1]
class WIGL(Command):
def __init__(self, shx, spline: list):
"""
WIGL del[0.2] dU[0.2]
"""
super(WIGL, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.d = 0.2
self.dU = 0.2
if len(p) > 0:
self.d = p[0]
if len(p) > 1:
self.dU = p[1]
class WPDB(Command):
def __init__(self, shx, spline: list):
"""
WPDB n[1]
"""
super(WPDB, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.n = 1
if len(p) > 0:
self.n = p[0]
class SPEC(Command):
def __init__(self, shx, spline: list):
"""
SPEC d[0.2]
"""
super(SPEC, self).__init__(shx, spline)
self.d = None
p, _ = self._parse_line(spline)
if len(p) > 0:
self.d = p[0]
class STIR(Command):
def __init__(self, shx, spline: list):
"""
STIR sres step[0.01]
"""
super(STIR, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.step = 0.01
self.sres = None
if len(p) > 0:
self.sres = p[0]
if len(p) > 1:
self.step = p[1]
def __repr__(self):
return "STIR {} {}".format(self.sres if self.sres else '', self.step)
def __str__(self):
return "STIR {} {}".format(self.sres if self.sres else '', self.step)
class TWST(Command):
def __init__(self, shx, spline: list):
"""
TWST N[0] (N[1] after SHELXL-2018/3)
Twin component number to be used for the completeness and Friedel completeness statistics.
"""
super(TWST, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.N = 1
if len(p) > 0:
self.N = p[0]
class RTAB(Command):
def __init__(self, shx, spline: list):
"""
RTAB codename atomnames
"""
super(RTAB, self).__init__(shx, spline)
self.code = spline.pop(1)
_, self.atoms = self._parse_line(spline)
class PRIG(Command):
def __init__(self, shx, spline: list):
"""
PRIG p[#]
"""
super(PRIG, self).__init__(shx, spline)
params, _ = self._parse_line(spline)
if len(params) > 0:
self.p = params[0]
class PLAN(Command):
def __init__(self, shx, spline: list):
"""
PLAN npeaks[20] d1[#] d2[#]
"""
self.shx = shx
super(PLAN, self).__init__(shx, spline)
self.npeaks = 20
self.d1 = None
self.d2 = None
params, _ = self._parse_line(spline)
if len(params) > 0:
self.npeaks = int(params[0])
if len(params) > 1:
self.d1 = params[1]
if len(params) > 2:
self.d2 = params[2]
def __repr__(self):
return f'PLAN {self.npeaks:,g}{" " if self.d1 else ""}{self.d1 if self.d1 is not None else ""}' \
f'{" " if self.d2 else ""}{self.d2 if self.d2 is not None else ""}'
class FRAG(Command):
def __init__(self, shx, spline: list):
"""
FRAG code[17] a[1] b[1] c[1] α[90] β[90] γ[90]
"""
super(FRAG, self).__init__(shx, spline)
params, _ = self._parse_line(spline)
self.code = params[0]
self.cell = params[1:7]
class FREE(Command):
def __init__(self, shx, spline: list):
"""
FREE atom1 atom2
"""
super(FREE, self).__init__(shx, spline)
_, atoms = self._parse_line(spline)
self.atom1 = None
self.atom2 = None
try:
self.atom1 = atoms[0]
self.atom2 = atoms[1]
except IndexError:
raise ParseParamError(debug=shx.debug, verbose=shx.verbose)
class FMAP(Command):
"""
FMAP code[2] axis[#] nl[53]
"""
def __init__(self, shx, spline: list):
super(FMAP, self).__init__(shx, spline)
params, _ = self._parse_line(spline)
self.code = None
self.axis = None
self.nl = None
if len(params) > 0:
self.code = params[0]
if len(params) > 1:
self.axis = params[1]
if len(params) > 2:
self.nl = params[2]
class MOVE(Command):
def __init__(self, shx, spline: list):
"""
MOVE dx[0] dy[0] dz[0] sign[1]
"""
super(MOVE, self).__init__(shx, spline)
params, _ = self._parse_line(spline)
self.dxdydz = None
self.sign = None
if len(params) > 2:
self.dxdydz = params[:3]
if len(params) > 3:
self.sign = params[3]
class MERG(Command):
def __init__(self, shx, spline: list):
"""
MERG n[2]
"""
super(MERG, self).__init__(shx, spline)
self.n = None
_n, _ = self._parse_line(spline)
if len(_n) > 0:
self.n = _n[0]
class HTAB(Command):
def __init__(self, shx, spline: list):
"""
HTAB dh[2.0]
HTAB donor-atom acceptor-atom
"""
super(HTAB, self).__init__(shx, spline)
self.dh = None
self.donor = None
self.acceptor = None
dh, atoms = self._parse_line(spline)
if dh:
self.dh = dh[0]
if len(atoms) == 2:
self.donor = atoms[0]
self.acceptor = atoms[1]
class GRID(Command):
def __init__(self, shx, spline: list):
"""
GRID sl[#] sa[#] sd[#] dl[#] da[#] dd[#]
"""
super(GRID, self).__init__(shx, spline)
params, _ = self._parse_line(spline)
if len(params) > 0:
self.sl = params[0]
if len(params) > 1:
self.sa = params[1]
if len(params) > 2:
self.sd = params[2]
if len(params) > 3:
self.dl = params[3]
if len(params) > 4:
self.da = params[4]
if len(params) > 5:
self.dd = params[5]
class ACTA(Command):
def __init__(self, shx, spline: list):
"""
ACTA 2θfull[#] (NOHKL)
"""
super(ACTA, self).__init__(shx, spline)
self.twotheta, self.nohkl = self._parse_line(spline)
self.shx = shx
def _as_str(self):
if self.twotheta:
return f"ACTA {self.twotheta[0]:,g}"
else:
return "ACTA"
def __repr__(self):
return self._as_str()
def __str__(self):
return self._as_str()
class BLOC(Command):
def __init__(self, shx, spline: list):
"""
BLOC n1 n2 atomnames
"""
super(BLOC, self).__init__(shx, spline)
params, self.atoms = self._parse_line(spline)
self.n1 = None
self.n2 = None
if len(params) > 0:
self.n1 = params[0]
if len(params) > 1:
self.n2 = params[1]
self.shx = shx
class FVAR():
def __init__(self, number: int = 1, value: float = 0.0):
"""
FVAR osf[1] free variables
"""
self.fvar_value = value # value
self.number = number # occurence inside of FVAR instructions
self.usage = 1
def __str__(self):
return str(float(self.fvar_value))
def __repr__(self):
return str(float(self.fvar_value))
class FVARs():
def __init__(self, shx):
super(FVARs, self).__init__()
self.fvars = [] # free variables
self.shx = shx
self._fvarline = 0
def __iter__(self):
"""
Must be defined for __repr__() to work.
"""
for x in self.fvars:
yield x
def __getitem__(self, item: int) -> str:
# SHELXL counts fvars from 1 to x:
item = abs(item) - 1
return self.fvars[item].fvar_value
def __setitem__(self, key, fvar_value):
self.fvars[key] = fvar_value
def __len__(self) -> int:
return len(self.fvars)
def __str__(self) -> str:
# returnes FVAR as list of FVAR instructions with seven numbers in one line
lines = chunks(self.as_stringlist, 7)
fvars = [' '.join(i) for i in lines]
fvars = ['FVAR ' + i for i in fvars]
return "\n".join(fvars)
def __repr__(self):
return str([x for x in self.fvars])
@property
def position(self) -> int:
return self.shx.index_of(self)
def set_free_variables(self, fvar: int, dummy_fvar: float = 0.5):
"""
Inserts additional free variables according to the fvar number.
"""
if fvar > 99:
print('*** SHELXL allows only 99 free variables! ***')
raise ParseParamError(debug=self.shx.debug, verbose=self.shx.verbose)
varlen = len(self.fvars)
difference = (abs(fvar) - varlen)
if difference > 0:
for n in range(int(difference)):
fv = FVAR(varlen + n, dummy_fvar)
self.fvars.append(fv)
def append(self, fvar) -> None:
self.fvars.append(fvar)
def set_fvar_usage(self, fvarnum: int, times: int = 1) -> None:
"""
Incerements the usage count of a free variable by times.
"""
fvarnum = abs(fvarnum)
if len(self.fvars) >= abs(fvarnum):
self.fvars[fvarnum - 1].usage += times
elif fvarnum > 1 and (self.shx.debug or self.shx.verbose):
print('*** Free variable {} is not defined but used! ***'.format(fvarnum))
if self.shx.debug:
raise ParseParamError(debug=self.shx.debug, verbose=self.shx.verbose)
def get_fvar_usage(self, fvarnum):
"""
Returns the usage (count) of a certain free variable.
"""
try:
usage = self.fvars[fvarnum - 1].usage
except IndexError:
return 0
return usage
def fvars_used(self):
"""
Retruns a dictionary with the usage of all free variables.
"""
used = {}
for num, fv in enumerate(self.fvars):
used[num + 1] = fv.usage
return used
@property
def as_stringlist(self):
return [str(x.fvar_value) for x in self.fvars]
class CONF(Command):
def __init__(self, shx, spline: list) -> None:
"""
CONF atomnames max_d[1.9] max_a[170]
"""
super(CONF, self).__init__(shx, spline)
class CONN(Command):
def __init__(self, shx, spline: list) -> None:
"""
CONN bmax[12] r[#] atomnames or CONN bmax[12]
"""
super(CONN, self).__init__(shx, spline)
class REM(Command):
def __init__(self, shx, spline: list) -> None:
"""
Parses REM lines
"""
super(REM, self).__init__(shx, spline)
class BIND(Command):
def __init__(self, shx, spline: list) -> None:
"""
BIND atom1 atom2
BIND m n
"""
super(BIND, self).__init__(shx, spline)
self.parts, self.atoms = self._parse_line(spline)
class BOND(Command):
def __init__(self, shx, spline: list) -> None:
"""
BOND atomnames
"""
super(BOND, self).__init__(shx, spline)
_, self.atoms = self._parse_line(spline)
class DISP(Command):
"""
DISP E f' f"[#] mu[#]
"""
def __init__(self, shx, spline: list) -> None:
super(DISP, self).__init__(shx, spline)
self.element, self.parameter = self._parse_line(spline)
class Restraints():
"""
Base class for the list of restraints.
"""
def __init__(self) -> None:
"""
"""
self._restraints: List[Restraint] = []
def append(self, restr: Restraint):
self._restraints.append(restr)
def __iter__(self) -> Generator:
x: Restraint
for x in self._restraints:
yield x
def __getitem__(self, item: int) -> Restraint:
return self._restraints[item]
def __repr__(self) -> str:
if self._restraints:
return "\n".join([str(x) for x in self._restraints])
else:
return 'No Restraints in file.'
class DEFS(Restraint):
def __init__(self, shx, spline: list):
"""
DEFS sd[0.02] sf[0.1] su[0.01] ss[0.04] maxsof[1]
Changes the *default* effective standard deviations for the following
DFIX, SAME, SADI, CHIV, FLAT, DELU and SIMU restraints.
"""
super(DEFS, self).__init__(shx, spline)
self.sf = 0.1
self.su = 0.01
self.ss = 0.04
self.maxsof = 1
self.sd = 0.02
self.active = True
p, _ = self._parse_line(spline)
if _:
raise ParseParamError(debug=shx.debug, verbose=shx.verbose)
if len(p) > 0:
self.sd = p[0]
if len(p) > 1:
self.sf = p[1]
if len(p) > 2:
self.su = p[2]
if len(p) > 3:
self.ss = p[3]
if len(p) > 4:
self.maxsof = p[4]
@property
def all(self):
return self.sd, self.sf, self.su, self.ss, self.maxsof
class NCSY(Restraint):
"""
NCSY DN sd[0.1] su[0.05] atoms
"""
def __init__(self, shx, spline: list):
super(NCSY, self).__init__(shx, spline)
self.sd = 0.1
self.su = 0.05
self.DN = None
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.DN = p[0]
if len(p) > 1:
self.sd = p[1]
if len(p) > 2:
self.su = p[2]
if not self.DN:
raise ParseNumError(debug=self.shx.debug, verbose=self.shx.verbose)
class ISOR(Restraint):
def __init__(self, shx: 'Shelxfile', spline: List[str]):
"""
ISOR s[0.1] st[0.2] atomnames
"""
super(ISOR, self).__init__(shx, spline)
self.s = 0.1
self.st = 0.2
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.s = p[0]
if len(p) > 1:
self.st = p[1]
class FLAT(Restraint):
"""
FLAT s[0.1] four or more atoms
"""
def __init__(self, shx, spline: list):
super(FLAT, self).__init__(shx, spline)
self.s = 0.1
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.s = p[0]
# TODO: Have to resolve ranges first:
# if len(self.atoms) < 4:
# raise ParseParamError
class BUMP(Restraint):
"""
'Anti-bumping' restraints are generated automatically for all distances involving
two non-bonded C, N, O and S atoms (based on the SFAC type) that are shorter than
the expected shortest non-bonded distances, allowing for the possibility of hydrogen bonds.
"""
def __init__(self, shx, spline):
"""
BUMP s [0.02]
"""
super(BUMP, self).__init__(shx, spline)
self.s = 0.02
p, _ = self._parse_line(spline)
if len(p) > 0:
self.s = p[0]
if _:
raise ParseParamError(debug=shx.debug, verbose=shx.verbose)
class DFIX(Restraint):
def __init__(self, shx: 'Shelxfile', spline: List[str]) -> None:
"""
DFIX d s[0.02] atom pairs
"""
super(DFIX, self).__init__(shx, spline)
self.s = 0.02
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.d = p[0]
if len(p) > 1:
self.s = p[1]
self._paircheck()
if not self.d:
raise ParseNumError(debug=self.shx.debug, verbose=self.shx.verbose)
if (self.shx.debug or self.shx.verbose) and 0.0001 < self.d <= self.s:
print('*** WRONG ODER of INSTRUCTIONS. d is smaller than s ***')
print("{}".format(self.textline))
class DANG(Restraint):
def __init__(self, shx: 'Shelxfile', spline: List[str]) -> None:
"""
DANG d s[0.04] atom pairs
"""
super(DANG, self).__init__(shx, spline)
self.s = 0.04
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.d = p[0]
if len(p) > 1:
self.s = p[1]
self._paircheck()
if not self.d:
raise ParseNumError(debug=self.shx.debug, verbose=self.shx.verbose)
if 0.0001 < self.d <= self.s: # Raise exception if d is smaller than s
raise ParseOrderError(debug=shx.debug, verbose=shx.verbose)
class SADI(Restraint):
def __init__(self, shx: 'Shelxfile', spline: List[str]) -> None:
"""
SADI s[0.02] pairs of atoms
Instructions with only two atoms are ignored by SHELXL: SADI C3 C4
SADI_3 C3 C4 C3_4 C4_4 creates SADI C3_3 C4_3 C3_4 C4_4
SADI_CCF3 C3 C4 C3_4 C4_4 creates SADI C3_1 C4_1 C3_2 C4_2 C3_4 C4_4 if there are residues 1, 2 and 4
"""
super(SADI, self).__init__(shx, spline)
self.s = 0.02
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.s = p[0]
self._paircheck()
class SAME(Restraint):
def __init__(self, shx: 'Shelxfile', spline: List[str]) -> None:
"""
SAME s1[0.02] s2[0.04] atomnames
"""
super(SAME, self).__init__(shx, spline)
self.s1 = 0.02
self.s2 = 0.04
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.s1 = p[0]
if len(p) > 1:
self.s2 = p[1]
class RIGU(Restraint):
def __init__(self, shx: 'Shelxfile', spline: List[str]):
"""
RIGU s1[0.004] s2[0.004] atomnames
"""
super(RIGU, self).__init__(shx, spline)
self.s1 = 0.004
self.s2 = 0.004
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.s1 = p[0]
if len(p) > 1:
self.s2 = p[1]
class SIMU(Restraint):
def __init__(self, shx: 'Shelxfile', spline: List[str]):
"""
SIMU s[0.04] st[0.08] dmax[2.0] atomnames
"""
super(SIMU, self).__init__(shx, spline)
self.s = 0.04
self.st = 0.08
self.dmax = 2.0
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.s = p[0]
if len(p) > 1:
self.st = p[1]
if len(p) > 2:
self.dmax = p[2]
class DELU(Restraint):
def __init__(self, shx: 'Shelxfile', spline: List[str]):
"""
DELU s1[0.01] s2[0.01] atomnames
"""
super(DELU, self).__init__(shx, spline)
self.s1 = 0.01
self.s2 = 0.01
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.s1 = p[0]
if len(p) > 1:
self.s2 = p[1]
class CHIV(Restraint):
def __init__(self, shx: 'Shelxfile', spline: List[str]):
"""
CHIV V[0] s[0.1] atomnames
"""
super(CHIV, self).__init__(shx, spline)
self.s = 0.1
self.V = 0.0
p, self.atoms = self._parse_line(spline)
if len(p) > 0:
self.V = p[0]
if len(p) > 1:
self.s = p[1]
class EADP(Restraint):
"""
EADP atomnames
"""
def __init__(self, shx: 'Shelxfile', spline: List[str]) -> None:
super(EADP, self).__init__(shx, spline)
_, self.atoms = self._parse_line(spline)
class EXYZ(Restraint):
"""
EADP atomnames
"""
def __init__(self, shx, spline: list) -> None:
super(EXYZ, self).__init__(shx, spline)
_, self.atoms = self._parse_line(spline)
class DAMP(Command):
"""
DAMP damp[0.7] limse[15]
"""
def __init__(self, shx, spline: list):
super(DAMP, self).__init__(shx, spline)
values, _ = self._parse_line(spline, intnums=False)
self.damp, self.limse = 0, 0
if len(values) > 0:
self.damp = values[0]
if len(values) > 1:
self.damp, self.limse = values
def __repr__(self) -> str:
if self.limse == 0:
return "DAMP {:,g}".format(self.damp)
else:
return "DAMP {:,g} {:,g}".format(self.damp, self.limse)
class HFIX(Command):
def __init__(self, shx: 'Shelxfile', spline: List[str]) -> None:
"""
HFIX mn U[#] d[#] atomnames
"""
super(HFIX, self).__init__(shx, spline)
self.params, self.atoms = self._parse_line(spline, intnums=True)
def __repr__(self):
return f"HFIX {' '.join([str(x) for x in self.params]) if self.params else ''} " \
f"{' '.join(self.atoms) if self.atoms else ''}"
class HKLF(Command):
def __init__(self, shx: 'Shelxfile', spline: List[str]) -> None:
"""
HKLF N[0] S[1] r11...r33[1 0 0 0 1 0 0 0 1] sm[1] m[0]
"""
super(HKLF, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.n = 0
self.s = 1
self.matrix = [1, 0, 0, 0, 1, 0, 0, 0, 1]
self.sm = 1
self.m = 0
if len(p) > 0:
self.n = int(p[0])
if len(p) > 1:
self.s = p[1]
if len(p) > 10:
self.matrix = p[3:11]
if len(p) > 11:
self.sm = p[12]
if len(p) > 12:
self.m = p[13]
def __repr__(self) -> str:
return "HKLF {:,g} {:,g} {} {:,g} {:,g}".format(self.n, self.s, ' '.join([str(i) for i in self.matrix]),
self.sm, self.m)
class SUMP(Command):
"""
SUMP for linear equation eypressions with free variables.
SUMP c sigma c1 m1 c2 m2 ...
"""
def __init__(self, shx, spline: list):
super(SUMP, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.c = p.pop(0)
self.sigma = p.pop(0)
# this is to have integer free variables
_fvars: List[int] = [int(x) for x in p[1::2]]
_times: List[Union[int, float]] = [x for x in p[0::2]]
self.fvars: List[list[Union[int, float]]] = [[x, y] for x, y in zip(_times, _fvars)]
def __getitem__(self, item: int) -> Union[List[int], List[float]]:
return self.fvars[item]
class SWAT(Command):
"""
SWAT g[0] U[2]
Allows two variables g and U to be refined in order to model diffuse solvent
"""
def __init__(self, shx: 'Shelxfile', spline: List[str]):
super().__init__(shx, spline)
p, _ = self._parse_line(spline)
if len(p) > 1:
self.g = p.pop(0)
self.U = p.pop(0)
class LATT(Command):
lattdict = {1: [], # Primitive
2: [SymmetryElement(['0.5', '0.5', '0.5'])], # I-centered
3: [SymmetryElement(['1/3', '2/3', '2/3']), # Rhombohedral
SymmetryElement(['2/3', '1/3', '1/3'])],
4: [SymmetryElement(['0.0', '0.5', '0.5']), # F-centered
SymmetryElement(['0.5', '0.0', '0.5']),
SymmetryElement(['0.5', '0.5', '0.0'])],
5: [SymmetryElement(['0.0', '0.5', '0.5'])], # A-centered
6: [SymmetryElement(['0.5', '0.0', '0.5'])], # B-centered
7: [SymmetryElement(['0.5', '0.5', '0.0'])]} # C-centered
lattint_to_str = {1: 'P', 2: 'I', 3: 'R', 4: 'F', 5: 'A', 6: 'B', 7: 'C'}
def __init__(self, shx: 'Shelxfile', spline: List[str]) -> None:
"""
LATT N[1]
"""
super(LATT, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self.centric = False
try:
self.N = int(p[0])
except ValueError:
self.N = -1
self.N_str = self.lattint_to_str[abs(self.N)]
if self.N > 0: # centrosymmetric space group:
self.centric = True
self.latt_ops = LATT.lattdict[abs(self.N)]
class SYMM(Command):
def __init__(self, shx, spline: list):
"""
SYMM symmetry operation
"""
super(SYMM, self).__init__(shx, spline)
self.symmcard = self._parse_line(spline)
def _parse_line(self, spline: list, intnums: bool = False) -> list:
symmcard = ''.join(spline[1:]).split(',') # removes whitespace
return symmcard
def _as_str(self) -> str:
return "SYMM " + ", ".join(self.symmcard)
def __repr__(self) -> str:
return self._as_str()
def __str__(self) -> str:
return self._as_str()
class SymmCards():
"""
Contains the list of SYMM cards
"""
def __init__(self, shx: 'Shelxfile') -> None:
self.shx = shx
self._symmcards = [SymmetryElement(['X', 'Y', 'Z'])]
self.latt_ops = []
def _as_str(self) -> str:
return "\n".join([str(x) for x in self._symmcards])
def __repr__(self) -> str:
return self._as_str()
def __str__(self) -> str:
return self._as_str()
def __len__(self) -> int:
return len(self._symmcards)
def __getitem__(self, item: int) -> SymmetryElement:
return self._symmcards[item]
def __iter__(self) -> Generator:
for x in self._symmcards:
yield x
def append(self, symm_data: list) -> None:
"""
Add the content of a Shelxl SYMM command to generate the appropriate SymmetryElement instance.
:param symm_data: list of strings. eg.['1/2+X', '1/2+Y', '1/2+Z']
:return: None
"""
new_symm = SymmetryElement(symm_data)
self._symmcards.append(new_symm)
for symm in self.shx.latt.latt_ops:
latt_symm = new_symm.apply_latt_symm(symm)
if latt_symm not in self._symmcards:
self._symmcards.append(latt_symm)
if self.shx.latt.centric:
self._symmcards.append(SymmetryElement(symm_data, centric=True))
for symm in self.shx.latt.latt_ops:
latt_symm = new_symm.apply_latt_symm(symm)
latt_symm.centric = True
self._symmcards.append(latt_symm)
def set_centric(self, value: bool) -> None:
"""
Defines the instance as representing a centrosymmetric structure. Generates the appropriate SymmetryElement
instances automatically if called before adding further SYMM commands via self.addSymm().
"""
self.shx.latt.centric = value
self._symmcards.append(SymmetryElement(['-X', '-Y', '-Z']))
self._symmcards[-1].centric = True
def set_latt_ops(self, lattops: list) -> None:
"""
Adds lattice operations. If called before adding SYMM commands, the appropriate lattice operations are used
automatically to generate further SymmetryElements.
:param lattops: list of SymmetryElement instances.
"""
self.latt_ops = lattops
class LSCycles(Command):
def __init__(self, shx, spline: list):
"""
L.S. nls[0] nrf[0] nextra[0]
#TODO: support nls parameter
If nrf is positive, it is the number of these cycles that should be performed before applying ANIS.
Negative nrf indicates which reflections should be ignored during the refinement but used instead for
the calculation of free R-factors in the final structure factor summation.
nextra is the number of additional parameters that were derived from the data when 'squeezing' the
structure etc.
"""
super(LSCycles, self).__init__(shx, spline)
p, _ = self._parse_line(spline)
self._shx = shx
self.cgls = False
self._cycles = 0
self._nrf = ''
self._nextra = ''
try:
self._cycles = int(p[0])
except (IndexError, NameError, ValueError):
raise ParseNumError(debug=self.shx.debug, verbose=self.shx.verbose)
try:
self._nrf = int(p[1])
except IndexError:
pass
try:
self._nextra = int(p[2])
except IndexError:
pass
if spline[0].upper() == 'CGLS':
self.cgls = True
@property
def number(self):
return self._cycles
@number.setter
def number(self, n: int) -> None:
self._cycles = int(n)
self.__init__(self._shx, self._as_str().split())
def set_refine_cycles(self, number: int) -> None:
"""
Sets the number of refinement cycles for the current res file.
"""
self.number = int(number)
@property
def text(self) -> str:
"""
'CGLS 10 2 '
"""
return self.__repr__()
def __iter__(self) -> Generator:
for x in self.__repr__().split():
yield x
def _as_str(self) -> str:
return '{} {} {} {}'.format('CGLS' if self.cgls else 'L.S.', self._cycles,
self._nrf if self._nrf else '', self._nextra if self._nextra else '').strip()
def __repr__(self) -> str:
return self._as_str()
class SFACTable():
def __init__(self, shx: 'Shelxfile') -> None:
"""
Holds the information of SFAC instructions. Either with default values and only elements
SFAC elements
or as explicit scattering factor in the form of an exponential series, followed by real and
imaginary dispersion terms, linear absorption coefficient, covalent radius and atomic weight.
SFAC elements or SFAC E a1 b1 a2 b2 a3 b3 a4 b4 c f' f" mu r wt
"""
self.sfac_table: List[Union[Dict[str, str], Dict[str, int]]] = []
self.shx = shx
self.elements_list = []
def __iter__(self) -> Generator:
for x in self.sfac_table:
yield x['element'].capitalize()
def __repr__(self) -> str:
sftext = ''
elements = []
for sf in self.sfac_table:
if not self.is_exp(sf) and sf['element'].capitalize() not in elements:
elements.append(sf['element'].capitalize())
else:
if elements:
sftext = self._extend_sfac_text(elements, sftext)
elements = []
values = []
for x in ('element', 'a1', 'b1', 'a2', 'b2', 'a3', 'b3', 'a4', 'b4', 'c',
'fprime', 'fdprime', 'mu', 'r', 'wt'):
values.append(sf[x])
sftext = self._extend_sfac_text(elements, sftext)
if elements:
sftext = self._extend_sfac_text(elements, sftext)
return sftext[1:]
def _extend_sfac_text(self, elements: List[str], sftext: str) -> str:
sftext += f"\nSFAC {' '.join(elements)}"
return sftext
def __getitem__(self, index: int) -> str:
"""
Returns the n-th element in the sfac table, beginning with 1.
"""
if index == 0:
raise IndexError
if index < 0:
index = len(self.sfac_table) + index + 1
return self.sfac_table[index - 1]['element'].capitalize()
def parse_element_line(self, spline: List[str]) -> None:
"""
Adds a new SFAC card to the list of cards.
"""
if not ''.join(spline[1:]).isalpha(): # joining, because space is not alphabetical
# Excplicit with all values
sfdic = {}
for n, x in enumerate(['element', 'a1', 'b1', 'a2', 'b2', 'a3', 'b3', 'a4', 'b4', 'c',
'fprime', 'fdprime', 'mu', 'r', 'wt']):
if n == 0:
self.elements_list.append(spline[n + 1].upper())
try:
sfdic[x] = spline[n + 1]
except IndexError:
raise ParseNumError(debug=self.shx.debug, verbose=self.shx.verbose)
self.sfac_table.append(sfdic)
else:
# Just the elements
for x in spline[1:]:
self.elements_list.append(x.upper())
self.sfac_table.append({'element': x.upper()})
def has_element(self, element: str) -> bool:
return element.upper() in self.elements_list
@staticmethod
def is_exp(item: Dict[str, str]) -> bool:
return 'a1' in item
def add_element(self, element: str) -> None:
"""
Adds an element to the SFAC list.
"""
if self.has_element(element):
return
self.elements_list.append(element.upper())
self.sfac_table.append({'element': element.upper(), 'line_number': None})
self.shx.unit.add_number(1.0)
def remove_element(self, element: str):
del self.sfac_table[self.shx.elem2sfac(element.upper()) - 1]
del self.elements_list[self.elements_list.index(element.upper())]
class UNIT(Command):
values: List[Union[int, float]]
def __init__(self, shx, spline: List):
"""
UNIT n1 n2 ...
"""
super(UNIT, self).__init__(shx, spline)
self.values, _ = self._parse_line(spline)
def add_number(self, number: float):
self.values.append(number)
def __iter__(self):
yield [x for x in self.values]
def __repr__(self) -> str:
return "UNIT " + " ".join(["{:,g}".format(x) for x in self.values])
def __str__(self) -> str:
return self.__repr__()
def __setitem__(self, key: int, value: Union[int, float]) -> None:
self.values[key] = value
def __getitem__(self, item: int) -> Union[int, float]:
return self.values[item]
def __add__(self, other: Union[int, float]) -> None:
self.values.append(other)
class BASF(Command):
"""
BASF scale factors
BASF can occour in multiple lines.
"""
scale_factors: List[Union[int, float]]
def __init__(self, shx: 'Shelxfile', spline: List[str]) -> None:
super(BASF, self).__init__(shx, spline)
self.scale_factors, _ = self._parse_line(spline)
def __iter__(self):
yield self.scale_factors
class TWIN(Command):
def __init__(self, shx, spline: List):
"""
TWIN 3x3 matrix [-1 0 0 0 -1 0 0 0 -1] N[2]
+N -N m = |N|
m-1 to 2m-1
m-1 (2*abs(m)/2)-1
"""
super(TWIN, self).__init__(shx, spline)
self.matrix = [-1, 0, 0, 0, -1, 0, 0, 0, -1]
self.allowed_N = 2
self.n_value = 2
if len(spline) > 1:
p, _ = self._parse_line(spline, intnums=False)
if len(p) == 9:
self.matrix = p
elif len(p) == 10:
self.matrix = p[:9]
self.n_value = int(p[9])
else:
raise ParseNumError("*** Check TWIN instruction. ***")
m = abs(self.n_value) / 2
if self.n_value > 0:
self.allowed_N = abs(self.n_value) - 1
else:
self.allowed_N = (2 * m) - 1
class WGHT(Command):
def __init__(self, shx, spline: list):
"""
The weighting scheme is defined as follows:
w = q / [ σ²(Fo²) + (a*P)² + b*P + d + e*sin(θ)/$lambda; ]
WGHT a[0.1] b[0] c[0] d[0] e[0] f[.33333]
Usually only 'WGHT a b' is used
"""
super(WGHT, self).__init__(shx, spline)
self.shx = shx
self.a = 0.1
self.b = 0.0
self.c = 0.0
self.d = 0.0
self.e = 0.0
self.f = 0.33333
p, _ = self._parse_line(spline)
if len(p) > 0:
self.a = p[0]
if len(p) > 1:
self.b = p[1]
if len(p) > 2:
self.c = p[2]
if len(p) > 3:
self.d = p[3]
if len(p) > 4:
self.e = p[4]
if len(p) > 5:
self.f = p[5]
def _as_string(self):
wght = 'WGHT {} {}'.format(self.a, self.b)
# It is very unlikely that someone changes other parameter than a and b:
if (self.c + self.d + self.e + self.f) != 0.33333:
wght += ' {} {} {} {}'.format(self.c, self.d, self.e, self.f)
return wght
def difference(self) -> List[float]:
"""
Returns a list with the weight differences of the parameters a and b.
"""
try:
adiff = abs(self.shx.wght.a - self.shx.wght_suggested.a)
bdiff = abs(self.shx.wght.b - self.shx.wght_suggested.b)
except AttributeError:
print("No suggested weighting scheme found. Unable to proceed.")
return [0.0, 0.0]
return [round(adiff, 3), round(bdiff, 3)]
def __repr__(self) -> str:
return self._as_string()
def __str__(self) -> str:
return self._as_string()
ShelXFile-21/shelxfile/shelx/sdm.py 0000664 0000000 0000000 00000037643 14761331470 0017407 0 ustar 00root root 0000000 0000000 # -*- encoding: utf-8 -*-
# möp
#
# ----------------------------------------------------------------------------
# "THE BEER-WARE LICENSE" (Revision 42):
# wrote this file. As long as you retain
# this notice you can do whatever you want with this stuff. If we meet some day,
# and you think this stuff is worth it, you can buy me a beer in return.
# Daniel Kratzert
# ----------------------------------------------------------------------------
#
import time
from math import sqrt, radians, sin
from pathlib import Path
from string import ascii_letters
from shelxfile.atoms.atom import Atom
from shelxfile.misc.dsrmath import Array, Matrix, vol_unitcell
from shelxfile.misc.misc import wrap_line
from shelxfile.shelx.cards import AFIX, RESI
class SDMItem(object):
__slots__ = ['dist', 'atom1', 'atom2', 'a1', 'a2', 'symmetry_number', 'covalent', 'dddd']
def __init__(self):
self.dist = 0.0
self.atom1 = None
self.a1 = 0
self.atom2 = None
self.a2 = 0
self.symmetry_number = 0
self.covalent = True
self.dddd = 0
def __lt__(self, a2):
return True if self.dist < a2.dist else False
def __eq__(self, other: 'SDMItem'):
if other.a1 == self.a2 and other.a2 == self.a1:
return True
return False
def __repr__(self):
return '{} {} dist: {:.6} coval: {} sn: {} {}\n'.format(self.a1, self.a2,
self.dist, self.covalent,
self.symmetry_number, self.dddd)
class SDM():
"""
This class calculates the shortest distance matrix and creates a completed (grown) structure by crystal symmetry.
"""
def __init__(self, shx: 'Shelxfile'):
self.shx = shx
self.cell = (
self.shx.cell.a, self.shx.cell.b, self.shx.cell.c, self.shx.cell.alpha, self.shx.cell.beta, self.shx.cell.gamma)
self.aga = self.shx.cell.a * self.shx.cell.b * self.shx.cell.cosga
self.bbe = self.shx.cell.a * self.shx.cell.c * self.shx.cell.cosbe
self.cal = self.shx.cell.b * self.shx.cell.c * self.shx.cell.cosal
self.sdm_list = [] # list of sdmitems
self.maxmol = 1
self.sdmtime = 0
self.bondlist = []
self.asq = self.shx.cell[0] ** 2
self.bsq = self.shx.cell[1] ** 2
self.csq = self.shx.cell[2] ** 2
# calculate reciprocal lattice vectors:
self.astar = (self.shx.cell.b * self.shx.cell.c * sin(radians(self.shx.cell.alpha))) / self.shx.cell.V
self.bstar = (self.shx.cell.c * self.shx.cell.a * sin(radians(self.shx.cell.beta))) / self.shx.cell.V
self.cstar = (self.shx.cell.a * self.shx.cell.b * sin(radians(self.shx.cell.gamma))) / self.shx.cell.V
def calc_sdm(self) -> list:
t1 = time.perf_counter()
all_atoms = self.shx.atoms.all_atoms
self.bondlist.clear()
for i, at1 in enumerate(all_atoms):
prime_array = [Array(at1.frac_coords) * symop.matrix + symop.trans for symop in self.shx.symmcards]
for j, at2 in enumerate(all_atoms):
mind = 1000000
hma = False
sdm_item = SDMItem()
for n, symop in enumerate(self.shx.symmcards):
D = prime_array[n] - Array(at2.frac_coords) + 0.5
dp = [v - 0.5 for v in D - D.floor]
dk = self.vector_length(*dp)
if dk > 5.3:
continue
if n:
dk += 0.0001
if (dk > 0.01) and (mind >= dk):
mind = min(dk, mind)
sdm_item.dist = mind
sdm_item.atom1 = at1
sdm_item.atom2 = at2
sdm_item.a1 = i
sdm_item.a2 = j
sdm_item.symmetry_number = n
hma = True
if not sdm_item.atom1:
# Do not grow grown atoms:
continue
if (not sdm_item.atom1.ishydrogen and not sdm_item.atom2.ishydrogen) and \
sdm_item.atom1.part.n * sdm_item.atom2.part.n == 0 \
or sdm_item.atom1.part.n == sdm_item.atom2.part.n:
dddd = (at1.radius + at2.radius) * 1.2
sdm_item.dddd = dddd
else:
dddd = 0.0
if sdm_item.dist < dddd:
if hma:
# self.bondlist.append((i, j, sdm_item.atom1.name, sdm_item.atom2.name, sdm_item.dist))
sdm_item.covalent = True
else:
sdm_item.covalent = False
if hma:
self.sdm_list.append(sdm_item)
t2 = time.perf_counter()
self.sdmtime = t2 - t1
if self.shx.debug:
print('Zeit sdm_calc:', self.sdmtime)
self.sdm_list.sort()
print(len(self.sdm_list))
self.calc_molindex(all_atoms)
need_symm = self.collect_needed_symmetry()
if self.shx.debug:
print("The asymmetric unit contains {} fragments.".format(self.maxmol))
return need_symm
def collect_needed_symmetry(self) -> list:
need_symm = []
# Collect needsymm list:
for sdm_item in self.sdm_list:
if sdm_item.covalent:
# all_atoms[sdm_item.a1].molindex < 1 ...
if sdm_item.atom1.molindex < 1 or sdm_item.atom1.molindex > 6:
continue
for n, symop in enumerate(self.shx.symmcards):
if sdm_item.atom1.part.n != 0 and sdm_item.atom2.part.n != 0 \
and sdm_item.atom1.part.n != sdm_item.atom2.part.n:
# both not part 0 and different part numbers
continue
# Both the same atomic number and number hydrogen:
if sdm_item.atom1.an == sdm_item.atom2.an and sdm_item.atom1.ishydrogen:
continue
prime = Array(sdm_item.atom1.frac_coords) * symop.matrix + symop.trans
D = prime - Array(sdm_item.atom2.frac_coords) + Array([0.5, 0.5, 0.5])
floor_d = D.floor
dp = D - floor_d - Array([0.5, 0.5, 0.5])
if n == 0 and Array([0, 0, 0]) == floor_d:
continue
dk = self.vector_length(*dp)
dddd = sdm_item.dist + 0.2
if sdm_item.atom1.ishydrogen and sdm_item.atom2.ishydrogen:
dddd = 1.8
if (dk > 0.001) and (dddd >= dk):
bs = [n + 1, (5 - floor_d[0]), (5 - floor_d[1]), (5 - floor_d[2]), sdm_item.atom1.molindex]
if bs not in need_symm:
need_symm.append(bs)
return need_symm
def calc_molindex(self, all_atoms):
# Start for George's "bring atoms together algorithm":
someleft = 1
nextmol = 1
for at in all_atoms:
at.molindex = -1
all_atoms[0].molindex = 1
while nextmol:
someleft = 1
nextmol = 0
while someleft:
someleft = 0
for sdm_item in self.sdm_list:
if sdm_item.covalent and sdm_item.atom1.molindex * sdm_item.atom2.molindex < 0:
sdm_item.atom1.molindex = self.maxmol
sdm_item.atom2.molindex = self.maxmol
someleft += 1
for ni, at in enumerate(all_atoms):
if not at.ishydrogen and at.molindex < 0:
nextmol = ni
break
if nextmol:
self.maxmol += 1
all_atoms[nextmol].molindex = self.maxmol
def vector_length(self, x: float, y: float, z: float) -> float:
"""
Calculates the vector length given in fractional coordinates.
"""
A = 2.0 * (x * y * self.aga + x * z * self.bbe + y * z * self.cal)
return sqrt(x ** 2 * self.asq + y ** 2 * self.bsq + z ** 2 * self.csq + A)
def packer(self, sdm: 'SDM', need_symm: list, with_qpeaks=False):
"""
Packs atoms of the asymmetric unit to real molecules.
"""
# t1 = time.perf_counter()
asymm = self.shx.atoms.all_atoms
if with_qpeaks:
showatoms = asymm[:]
else:
showatoms = [at for at in asymm if not at.qpeak]
for symm in need_symm:
symm_num, h, k, l, symmgroup = symm
h -= 5
k -= 5
l -= 5
symm_num -= 1
for atom in asymm:
if not with_qpeaks and atom.qpeak:
continue
# Essential to have hydrogen atoms grown:
# if not atom.ishydrogen and atom.molindex == symmgroup:
if atom.molindex == symmgroup:
new_atom = Atom(self.shx)
if atom.qpeak:
continue
else:
pass
uvals = atom.uvals
# TODO: Transform u values according to symmetry:
# currently, the adps are directed in wrong directions after after applying symmetry to atoms.
# uvals = self.transform_uvalues(uvals, symm_num)
new_atom.set_atom_parameters(
name=atom.name[:3] + ">>" + str(symm_num) + '_' + ascii_letters[atom.part.n],
sfac_num=atom.sfac_num,
coords=Array(atom.frac_coords) * self.shx.symmcards[symm_num].matrix
+ Array(self.shx.symmcards[symm_num].trans) + Array([h, k, l]),
part=atom.part,
afix=AFIX(self.shx, (atom.afix).split()) if atom.afix else None,
resi=RESI(self.shx, (f'RESI {atom.resinum} {atom.resiclass}').split()) if atom.resi else None,
site_occupation=atom.sof,
uvals=uvals,
symmgen=True
)
isthere = False
if new_atom.part.n >= 0:
for atom in showatoms:
if atom.part.n != new_atom.part.n:
continue
length = sdm.vector_length(new_atom.x - atom.x,
new_atom.y - atom.y,
new_atom.z - atom.z)
if length < 0.2:
isthere = True
if not isthere:
showatoms.append(new_atom)
# elif grow_qpeaks:
# add q-peaks here
# t2 = time.perf_counter()
# print('packzeit:', t2-t1) # 0.04s
return showatoms
def transform_uvalues(self, uvals: (list, tuple), symm_num: int):
"""
Transforms the Uij values according to local symmetry.
R. W. Grosse-Kunstleve, P. D. Adams (2002). J. Appl. Cryst. 35, 477–480.
http://dx.doi.org/10.1107/S0021889802008580
U(star) = N * U(cif) * N.T
U(star) = R * U(star) * R^t
U(cif) = N^-1 * U(star) * (N^-1).T
U(cart) = A * U(star) * A.T
U(frac) = A^1 * U(cart) * (A^1).t
U(star) = A^-1 * U(cart) * A^-1.t
R is the rotation part of a given symmetry operation
[ [U11, U12, U13]
[U12, U22, U23]
[U13, U23, U33]
]
# Shelxl uses U* with a*,b*c*-parameterization
atomname sfac x y z sof[11] U[0.05] or U11 U22 U33 U23 U13 U12
Read:
X-Ray Analysis and the Structure of Organic Molecules Second Edition, Dunitz, P240
"""
U11, U22, U33, U23, U13, U12 = uvals
U21 = U12
U32 = U23
U31 = U13
Ucif = Matrix([[U11, U12, U13], [U21, U22, U23], [U31, U32, U33]])
# matrix with the reciprocal lattice vectors:
N = Matrix([[self.astar, 0, 0],
[0, self.bstar, 0],
[0, 0, self.cstar]])
R = self.shx.symmcards[symm_num].matrix
R_t = self.shx.symmcards[symm_num].matrix.transposed
A = self.shx.orthogonal_matrix
# U(star) = N * U(cif) * N.T
# U(cart) = A * U(star) * A.T
# U(star) = R * U(star) * R^t
# U(cif) = N^-1 * U(star) * (N^-1).T
# U(star) = A^-1 * U(cart) * A^-1.T
Ustar = N * Ucif * N.T
Ustar = R * Ustar * R_t
Ucif = N.inversed * Ustar * N.inversed.T
uvals = Ucif
upper_diagonal = uvals.values[0][0], uvals.values[1][1], uvals.values[2][2], \
uvals.values[1][2], uvals.values[0][2], \
uvals.values[0][1]
return upper_diagonal
def ufrac_to_ucart(A, cell, uvals):
"""
#>>> uvals = [0.07243, 0.03058, 0.03216, -0.01057, -0.01708, 0.03014]
#>>> Ucart = Matrix([[ 0.0754483395556807, 0.030981701122469, -0.0194466522033868], [ 0.030981701122469, 0.03058, -0.01057], [-0.0194466522033868, -0.01057, 0.03216] ])
#>>> cell = (10.5086, 20.9035, 20.5072, 90, 94.13, 90)
#>>> from shelxfile.dsrmath import OrthogonalMatrix
#>>> A = OrthogonalMatrix(*cell)
#>>> ufrac_to_ucart(A, cell, uvals)
#TODO: test if this is right:
| 0.0740 0.0310 -0.0299|
| 0.0302 0.0306 -0.0148|
|-0.0171 -0.0106 0.0346|
"""
U11, U22, U33, U23, U13, U12 = uvals
U21 = U12
U32 = U23
U31 = U13
Uij = Matrix([[U11, U12, U13], [U21, U22, U23], [U31, U32, U33]])
a, b, c, alpha, beta, gamma = cell
V = vol_unitcell(*cell)
# calculate reciprocal lattice vectors:
astar = (b * c * sin(radians(alpha))) / V
bstar = (c * a * sin(radians(beta))) / V
cstar = (a * b * sin(radians(gamma))) / V
# matrix with the reciprocal lattice vectors:
N = Matrix([[astar, 0, 0],
[0, bstar, 0],
[0, 0, cstar]])
# Finally transform Uij values from fractional to cartesian axis system:
Ucart = A * N * Uij * N.T * A.T
return Ucart
if __name__ == "__main__":
from shelxfile.shelx.shelx import Shelxfile
shx = Shelxfile()
shx.read_file('tests/resources/p-31c.res')
t1 = time.perf_counter()
sdm = SDM(shx)
needsymm = sdm.calc_sdm()
print('sdmlist:', len(sdm.sdm_list))
print(needsymm)
packed_atoms = sdm.packer(sdm, needsymm)
print('Zeit für sdm:', round(time.perf_counter() - t1, 3), 's')
# p-31c: [[2, 6, 5, 5, 5], [3, 6, 6, 5, 5], [2, 6, 6, 5, 3], [3, 5, 6, 5, 3], [2, 5, 5, 5, 4], [3, 5, 5, 5, 4]]
# print(len(shx.atoms))
# print(len(packed_atoms))
head = """
REM Solution 1 R1 0.081, Alpha = 0.0146 in P31c
REM Flack x = -0.072 ( 0.041 ) from Parsons' quotients
REM C19.667 N2.667 P4
TITL p-31c-neu in P-31c
CELL 0.71073 12.5067 12.5067 24.5615 90.000 90.000 120.000
ZERR 2 0.0043 0.0043 0.0085 0.000 0.000 0.000
LATT -1
SFAC C H N P Cl
UNIT 120 186 14 12 12
TEMP -173.000
OMIT 0 0 2
L.S. 10
BOND $H
ACTA
CONF
LIST 4
FMAP 2
PLAN 40
WGHT 0.034600 0.643600
FVAR 0.22604 0.76052 0.85152\n"""
tail = """\n
HKLF 4
REM p-31c-neu in P-31c
REM R1 = 0.0308 for 4999 Fo > 4sig(Fo) and 0.0343 for all 5352 data
REM 287 parameters refined using 365 restraints
END
WGHT 0.0348 0.6278
"""
for at in packed_atoms:
if at.qpeak:
continue
# print(wrap_line(str(at)))
head += wrap_line(str(at)) + '\n'
head += tail
p = Path('./test.res')
p.write_text(head)
print(len(shx.atoms))
print(len(packed_atoms))
print('Zeit für sdm:', round(sdm.sdmtime, 3), 's')
# print(sdm.bondlist)
# print(len(sdm.bondlist), '(170) Atome in p-31c.res, (208) in I-43d.res')
ShelXFile-21/shelxfile/shelx/shelx.py 0000664 0000000 0000000 00000142734 14761331470 0017745 0 ustar 00root root 0000000 0000000 # -*- encoding: utf-8 -*-
# möpß
#
# ----------------------------------------------------------------------------
# "THE BEER-WARE LICENSE" (Revision 42):
# wrote this file. As long as you retain
# this notice you can do whatever you want with this stuff. If we meet some day,
# and you think this stuff is worth it, you can buy me a beer in return.
# Daniel Kratzert
# ----------------------------------------------------------------------------
#
__doc__ = """
This is a full implementation of the SHELXL file syntax. Additionally it is able to edit SHELX properties with Python.
The implementation is Python3-only and supports SHELXL after 2017 (You should not use old versions anyway).
The parser is quiet about the most errors unless you enable debug or verbose during initialization.
The parser will try to read the SHELX file even if it has syntax errors, but if for example, the SFAC and UNIT
instruction is not consistent it will fail.
"""
import re
import sys
from contextlib import suppress
from pathlib import Path
from typing import Union, List, Optional
from shelxfile.atoms.atom import Atom
from shelxfile.atoms.atoms import Atoms
from shelxfile.cif.cif_write import CifFile
from shelxfile.misc.dsrmath import Array
from shelxfile.misc.elements import weight_from_symbol
# noinspection PyUnresolvedReferences
from shelxfile.misc.misc import ParseOrderError, ParseNumError, ParseUnknownParam, \
multiline_test, dsr_regex, wrap_line, ParseSyntaxError
from shelxfile.refine.refine import ShelxlRefine
from shelxfile.shelx.cards import ACTA, FVAR, FVARs, REM, BOND, Restraints, DEFS, NCSY, ISOR, FLAT, \
BUMP, DFIX, DANG, SADI, SAME, RIGU, SIMU, DELU, CHIV, EADP, EXYZ, DAMP, HFIX, HKLF, SUMP, SYMM, LSCycles, \
SFACTable, UNIT, BASF, TWIN, WGHT, BLOC, SymmCards, CONN, CONF, BIND, DISP, GRID, HTAB, MERG, FRAG, FREE, FMAP, \
MOVE, PLAN, PRIG, RTAB, SHEL, SIZE, SPEC, STIR, TWST, WIGL, WPDB, XNPD, ZERR, CELL, LATT, MORE, MPLA, AFIX, PART, \
RESI, ABIN, ANIS, Residues, SWAT, Command, Restraint
from shelxfile.shelx.sdm import SDM
from shelxfile.version import VERSION
__version__ = VERSION
"""
TODO:
- Handle BEDE & LONE plus their results
- Rotate ellipsoids with kabsch
- killall.Q, killall.C
- Q-peak printing is wrong: Q1 1 0.9828 1.1159 0.3148 11.00000 0.04 0.00
- Write out parts and afix in grow mode
- Delete atoms (H) in AFIX -> delete entire afix group
- Is backup file and reccovery from failed refinement working?
------------------------------------------------------------
- add remove_hydrogen_atoms(atom) method.
- shx.remove_all_H([list of atoms], or all)
- bond list
- implement an add_afix(afixm, afixn, atoms, frag_fend=False, position=None, afix_options=None)
default position is directly behind FVAR or FRAG/FEND if enabled
- will read in lst file after refinement to fill shx.lst_file properties.
- shx.move_in_part([list of atoms])
- shx.move_in_resi([list of atoms])
- shx.sort.residue(3) (low priority)
- shx.lst_file.residuals -> density, r-values, goof, movements, bad reflections
bad restraints, shelx *** errors
- shx.unused_atom_name('C') -> get a carbon atom with unused number
- shx.sort -> sort file (low priority)
"""
SHX_CARDS = ('TITL', 'CELL', 'ZERR', 'LATT', 'SYMM', 'SFAC', 'UNIT', 'LIST', 'L.S.', 'CGLS',
'BOND', 'FMAP', 'PLAN', 'TEMP', 'ACTA', 'CONF', 'SIMU', 'RIGU', 'WGHT', 'FVAR',
'DELU', 'SAME', 'DISP', 'LAUE', 'REM ', 'MORE', 'TIME', 'END ', 'HKLF', 'OMIT',
'SHEL', 'BASF', 'TWIN', 'EXTI', 'SWAT', 'HOPE', 'MERG', 'SPEC', 'RESI', 'MOVE',
'ANIS', 'AFIX', 'HFIX', 'FRAG', 'FEND', 'EXYZ', 'EADP', 'EQIV', 'CONN', 'BIND',
'FREE', 'DFIX', 'BUMP', 'SADI', 'CHIV', 'FLAT', 'DEFS', 'ISOR', 'NCSY', 'SUMP',
'BLOC', 'DAMP', 'STIR', 'MPLA', 'RTAB', 'HTAB', 'SIZE', 'WPDB', 'GRID', 'MOLE',
'XNPD', 'REST', 'CHAN', 'FLAP', 'RNUM', 'SOCC', 'PRIG', 'WIGL', 'RANG', 'TANG',
'ADDA', 'STAG', 'NEUT', 'ABIN', 'ANSC', 'ANSR', 'NOTR', 'TWST', 'PART', 'DANG',
'BEDE', 'LONE', 'REM', 'END')
class Shelxfile():
"""
Class for data from a SHELXL res file. Includes Atoms, cards and unit cell.
"""
_r1_regex = re.compile(r'^REM\s+R1\s+=', re.IGNORECASE)
_wr2_regex = re.compile(r'^REM\s+wR2\s+=', re.IGNORECASE)
_parameters_regex = re.compile(r'^REM\s+\d+\s+parameters\s+refined', re.IGNORECASE)
_diff_peak_regex = re.compile(r'^REM\sHighest\sdifference', re.IGNORECASE)
_goof_regex = re.compile(r'^REM\swR2\s=\s.*,\sGooF', re.IGNORECASE)
_spgrp_regex = re.compile(r'^REM\s+\S+\s+in\s+\S+', re.IGNORECASE)
def __init__(self, verbose: bool = False, debug: bool = False) -> None:
if debug and verbose:
raise ValueError("Either 'verbose' or 'debug' allowed, not both.")
self.debug = False
self.verbose = False
if debug:
self.debug = True
if verbose:
self.verbose = True
# print(f'DEBUG: {self.debug}, VERBOSE: {self.verbose}')
self.restraint_errors: List[str] = []
self.temp_in_kelvin: float = 0.0
self.shelx_max_line_length: int = 79 # maximum character lenth per line in SHELXL
self.cell: Optional[CELL] = None
self.ansc: List[float] = []
self.abin: Optional[ABIN] = None
self.acta: Optional[ACTA] = None
self.fmap: Optional[FMAP] = None
self.xnpd: Optional[XNPD] = None
self.wpdb: Optional[WPDB] = None
self.wigl: Optional[WIGL] = None
self.temp: Union[int, float] = 20
self.swat: Optional[SWAT] = None
self.stir: Optional[STIR] = None
self.spec: Optional[SPEC] = None
self.twst: Optional[TWST] = None
self.plan: Optional[PLAN] = None
self.prig: Optional[PRIG] = None
self.merg: Optional[MERG] = None
self.more: Optional[MORE] = None
self.move: Optional[MOVE] = None
self.defs: Optional[DEFS] = None
self.zerr: Optional[ZERR] = None
self.wght: Optional[WGHT] = None
self.frag: Optional[FRAG] = None
self.twin: Optional[TWIN] = None
self.basf: Optional[BASF] = None
self.latt: Optional[LATT] = None
self.anis: Optional[ANIS] = None
self.damp: Optional[DAMP] = None
self.unit: Optional[UNIT] = None
self.size: Optional[SIZE] = None
self.htab: Optional[HTAB] = None
self.shel: Optional[SHEL] = None
self.mpla: Optional[MPLA] = None
self.hklf: Optional[HKLF] = None
self.grid: Optional[GRID] = None
self.conn: Optional[CONN] = None
self.conf: Optional[CONF] = None
self.afix: Optional[AFIX] = None
self.rtab: List[RTAB] = []
self.omit: List[str] = []
self.free: List[FREE] = []
self.eqiv: List[str] = []
self.bonds: List[BOND] = []
self.disp: List[BOND] = []
self.bind: List[BIND] = []
self.bloc: List[BLOC] = []
self.part: PART = PART(self, ['PART', '0'])
self.resi: RESI = RESI(self, ['RESI', '0'])
self.residues = Residues(self)
self.dsrlines: List[str] = []
self.dsrline_nums: List[int] = []
self.symmcards: SymmCards = SymmCards(self)
self.hfixes: List[HFIX] = []
self.sump: List[SUMP] = []
self.wght_suggested: Optional[WGHT] = None
self.Z: int = 1
self.titl: str = ""
self.exti: float = 0.0
self.ansr: float = 0.001
self.rem: List[REM] = []
self.atoms: Atoms = Atoms(self)
self.fvars: FVARs = FVARs(self)
self.restraints: Restraints = Restraints()
self.sfac_table: SFACTable = SFACTable(self)
self.cycles: Optional[LSCycles] = None
self.R1: Optional[float] = None
self.wr2: Optional[float] = None
self.goof: Optional[float] = None
self.rgoof: Optional[float] = None
self.space_group: Optional[str] = None
self.data: Optional[int] = None
self.parameters: Optional[int] = None
self.dat_to_param: Optional[float] = None
self.num_restraints: Optional[int] = None
self.highest_peak: Optional[float] = None
self.deepest_hole: Optional[float] = None
self.formula_weight: Optional[float] = None
self.end: bool = False
self.maxsof: float = 1.0
self.delete_on_write: set = set()
self.wavelength: float = 0.0
self.global_sadi: Optional[int] = None
self.list: int = 0
self.theta_full: float = 0.0
self.error_line_num: int = -1 # Only used to tell the line number during an exception.
self.resfile: Optional[Path] = None
self._reslist: List[Union[str, Command, SFACTable, FVARs, Atom, SYMM]] = []
def write_shelx_file(self, filename: Union[str, Path, None] = None) -> None:
if not self._reslist:
print('*** No file was loaded for writing. ***')
return None
if not filename:
filename = self.resfile
if isinstance(filename, str):
filename = Path(filename)
with open(filename, 'w') as f:
for num, line in enumerate(self._reslist):
if num in self.delete_on_write:
if self.debug:
# print('Deleted line {}'.format(num + 1))
pass
continue
if line == '': # and self._reslist[num + 1] == '':
continue
# Prevent wrapping long lines with \n breaks by splitting first:
line = "\n".join([wrap_line(x) for x in str(line).split("\n")])
f.write(str(line) + '\n')
if self.verbose or self.debug:
print(f'*** File successfully written to {filename.resolve()} ***')
def read_file(self, resfile: Union[Path, str]) -> None:
"""
Read input from a file path.
"""
self.__init__(debug=self.debug, verbose=self.verbose)
if isinstance(resfile, str):
resfile = Path(resfile)
self.resfile = resfile.resolve()
if self.debug:
print(f'Resfile is: {resfile}')
try:
self._reslist: List = resfile.read_text().splitlines(keepends=False)
self._test_if_file_is_valid(resfile)
except UnicodeDecodeError:
if self.debug or self.verbose:
print(f'*** Unable to read file {resfile} ***')
return
self._find_included_files()
self.parse_cards()
def read_string(self, resfile_string: str):
"""
Read input as string.
This will not read files included with "+filename" syntax!
"""
self.__init__(debug=self.debug, verbose=self.verbose)
self._reslist = resfile_string.splitlines(keepends=False)
self.parse_cards()
def parse_cards(self) -> None:
try:
self._parse_cards()
except Exception as e:
if self.debug or self.verbose:
self.show_line_where_error_occured(e)
if self.debug:
raise
else:
return
self.restraint_errors = self._assign_atoms_to_restraints()
def _assign_atoms_to_restraints(self) -> List[str]:
warnings = []
for restraint in self.restraints:
bad_atoms = []
for restraint_atom in restraint.atoms:
if restraint_atom in ('>', '<', '='):
continue
if (restraint.residue_class or sum(restraint.residue_number) > 0) and '_' not in restraint_atom:
for num in restraint.residue_number:
self.does_atom_exist(f'{restraint_atom}_{num}', bad_atoms, f'{restraint_atom}_{num}')
elif '_' in restraint_atom:
self.does_atom_exist(f'{restraint_atom}', bad_atoms, restraint_atom)
else:
self.does_atom_exist(f'{restraint_atom}_{0}', bad_atoms, restraint_atom)
if bad_atoms:
sorted_atoms = list(set(bad_atoms))
sorted_atoms.sort()
warnings.append(f'*** Unknown atom{"s" if len(bad_atoms) > 0 else ""} in restraint: {restraint}, '
f'line {restraint.index + 1} ***')
warnings.append(f'*** Atom list has no --> {", ".join(sorted_atoms)} ***')
bad_atoms.clear()
if restraint.residue_class and sum(restraint.residue_number) == 0:
warnings.append(f"*** Restraint '{restraint}', line {restraint.index + 1}, "
f"has a residue class, but no residues are defined. ***")
if self.debug or self.verbose:
print('\n'.join(warnings))
return warnings
def does_atom_exist(self, atom_name: str, bad_atoms: List[str], restraint_atom: str):
residue_number_is_wildcard = '_' in atom_name and atom_name.split('_')[-1] == '*'
if atom_name.startswith('$'):
return None
elif residue_number_is_wildcard:
for num in self.residues.residue_numbers.keys():
residue_atom = f"{atom_name.split('_')[0]}_{num}"
if not self.atoms.get_atom_by_name(residue_atom):
bad_atoms.append(residue_atom)
else:
if not self.atoms.get_atom_by_name(atom_name):
bad_atoms.append(restraint_atom)
def _test_if_file_is_valid(self, resfile: Path) -> None:
if len(self._reslist) < 20 and (self.debug or self.verbose):
print('*** Not a SHELXL file: {} ***'.format(resfile))
if self.debug:
sys.exit()
def show_line_where_error_occured(self, e):
try:
print(f'Error near:\n {self._reslist[self.error_line_num]}')
except IndexError:
pass
print(e)
print(f"*** Syntax error found in file {self.resfile}, line {self.error_line_num + 1} ***")
def _find_included_files(self) -> None:
# Tracks the file names of included files in order to find recursive inclusion:
includefiles = []
for line_num, line in enumerate(self._reslist):
if line.startswith('+'):
try:
file_included_in_includefile = self._read_included_file(includefiles, line)
if file_included_in_includefile:
for line_num_includefile, l in enumerate(file_included_in_includefile):
reslist_position = line_num + 1 + line_num_includefile
# '+filename' include files are not copied to res file,
# so I have to delete these lines on write.
# '++filename' copies them to the .res file where appropriate
# I leave this out, because I am not SHELXL:
# if l.startswith('+') and l[:2] != '++':
# self.delete_on_write.update([lnum])
self._reslist.insert(reslist_position, l)
continue
except IndexError:
if self.debug or self.verbose:
print(f'*** CANNOT READ INCLUDE FILE {line} ***')
# Not sure if this is a good idea: del reslist[n]
def _read_included_file(self, includefiles: List[str], line: str):
include_filename: Path = self.resfile.resolve().parent.joinpath(line[1:])
# Detect recursive file inclusion:
if include_filename.name in includefiles:
raise ValueError('*** Recoursive include files detected! ***')
includefiles.append(include_filename.name)
try:
newfile = include_filename.read_text().splitlines(keepends=False)
except IOError as e:
if self.debug or self.verbose:
print(e)
print(f'*** CANNOT OPEN NESTED INPUT FILE {include_filename} ***')
return []
return newfile
def reload(self) -> None:
"""
Reloads the shelx file and parses it again.
"""
if self.debug or self.verbose:
print(f'*** reloading file: {self.resfile} ***')
self.read_file(self.resfile.resolve())
def _parse_cards(self) -> None:
last_nonhydrogen_atom: Optional[Atom] = None
lastcard = ''
fvarnum = 1
for line_num, line in enumerate(self._reslist):
self.error_line_num = line_num # For exception during parsing.
list_of_lines = [line_num] # list of lines where a card appears, e.g. for atoms with two lines
if line.startswith(' ') or line == '':
continue
wrapindex = 0
# This while loop makes wrapped lines look like they are not wrapped. The following lines are then
# beginning with a space character and thus are ignored. The 'lines' list holds the line nnumbers where
# 'line' is located ([line_num]) plus the wrapped lines.
if multiline_test(self._reslist[line_num]):
multiline = True
else:
multiline = False
while multiline:
# Glue together the two lines wrapped with "=":
wrapindex += 1
line = line.rpartition('=')[0] + self._reslist[line_num + wrapindex]
# self.delete_on_write.update([line_num + wrapindex])
list_of_lines.append(line_num + wrapindex) # list containing the lines of a multiline command
# Do not activate this, otherwise, the unwrapping stops after two lines.
if multiline_test(self._reslist[line_num + wrapindex]):
multiline = True
else:
multiline = False
self._reslist[line_num + wrapindex] = ''
# The current line split:
spline: list = line.split('!')[0].split() # Ignore comments with "!", see how this performes
# The current line as string:
line = line.upper().split('!')[0] # Ignore comments with "!", see how this performes
word = line[:4]
# get RESI:
if line.startswith(('END', 'HKLF')) and self.resi:
self.resi.num = 0
if self.debug or self.verbose:
print('RESI in line {} was not closed'.format(line_num + 1))
# Do not continue here, otherwise HKLF is not parsed
# continue
if word == 'RESI':
self.resi = self._assign_card(RESI(self, spline), line_num)
if self.resi.residue_number > 0:
self.residues.append(self.resi)
continue
# Now collect the PART:
if line.startswith(('END', 'HKLF')) and self.part:
self.part.n = 0
if self.debug or self.verbose:
print('PART in line {} was not closed'.format(line_num + 1))
# Do not continue here, otherwise HKLF is not parsed
# continue
if word == 'PART':
self.part = self._assign_card(PART(self, spline), line_num)
continue
# collect AFIX:
if line.startswith(('END', 'HKLF')) and self.afix:
self.afix.mn = 0
if self.debug or self.verbose:
print('AFIX in line {} was not closed'.format(line_num + 1))
elif word == 'AFIX':
self.afix = self._assign_card(AFIX(self, spline), line_num)
elif self.is_atom(line):
# A SHELXL atom:
# F9 4 0.395366 0.177026 0.601546 21.00000 0.03231 ( 0.03248 =
# 0.03649 -0.00522 -0.01212 0.00157 )
a = Atom(self)
if last_nonhydrogen_atom:
a.pivot = last_nonhydrogen_atom
a.parse_line(spline, list_of_lines, part=self.part, afix=self.afix, resi=self.resi)
if not a.is_hydrogen:
last_nonhydrogen_atom = a
a.pivot = None
self._append_card(self.atoms, a, line_num)
elif word == 'SADI':
# SADI s[0.02] pairs of atoms
# or SADI
if len(spline) == 1:
self.global_sadi = line_num
self._append_card(self.restraints, SADI(self, spline), line_num)
elif word == 'DFIX':
# DFIX d s[0.02] atom pairs
self._append_card(self.restraints, DFIX(self, spline), line_num)
elif word == 'SIMU':
# SIMU s[0.04] st[0.08] dmax[2.0] atomnames
self._append_card(self.restraints, SIMU(self, spline), line_num)
elif word == 'DELU':
# DELU s1[0.01] s2[0.01] atomnames
self._append_card(self.restraints, DELU(self, spline), line_num)
elif word == 'RIGU':
# RIGU s1[0.004] s2[0.004] atomnames
self._append_card(self.restraints, RIGU(self, spline), line_num)
elif word == 'BASF':
# BASF scale factors
self._assign_card(BASF(self, spline), line_num)
elif word == 'HFIX':
# HFIX mn U[#] d[#] atomnames
self._append_card(self.hfixes, HFIX(self, spline), line_num)
elif word == 'DANG':
# DANG d s[0.04] atom pairs
self._append_card(self.restraints, DANG(self, spline), line_num)
elif word == 'EADP':
self._append_card(self.restraints, EADP(self, spline), line_num)
elif line.startswith('REM'):
if dsr_regex.match(line):
self.dsrlines.append(" ".join(spline))
self.dsrline_nums.extend(list_of_lines)
self._append_card(self.rem, REM(self, spline), line_num)
self._get_residuals(spline, line)
elif word == 'CELL':
# CELL λ a b c α β γ
if lastcard != 'TITL' and (self.debug or self.verbose):
print('*** TITL is missing. ***')
self.cell = self._assign_card(CELL(self, spline), line_num)
self.orthogonal_matrix = self.cell.o
self.wavelength = self.cell.wavelen
lastcard = 'CELL'
elif word == "ZERR":
# ZERR Z esd(a) esd(b) esd(c) esd(α) esd(β) esd(γ)
if lastcard != 'CELL':
if self.debug or self.verbose:
print('*** Invalid SHELX file: CELL must occur before ZERR. ***')
if self.debug:
raise ParseOrderError(debug=shx.debug, verbose=shx.verbose)
if not self.cell:
raise ParseOrderError('*** Cell parameters missing! ***', debug=shx.debug, verbose=shx.verbose)
if len(spline) >= 8:
self.zerr: ZERR = self._assign_card(ZERR(self, spline), line_num)
self.Z = self.zerr.Z
if self.Z < 1:
self.Z = 1
if self.verbose or self.debug:
print('*** Warning: Z value is zero. ***')
lastcard = 'ZERR'
elif word == "LATT":
# LATT N[1]
# 1=P, 2=I, 3=rhombohedral obverse on hexagonal axes, 4=F, 5=A, 6=B, 7=C.
# negative is non-centrosymmetric
self.latt = self._assign_card(LATT(self, spline), line_num)
if lastcard != 'ZERR' and (self.verbose or self.debug):
print('*** ZERR instruction is missing! ***')
if self.latt.centric:
self.symmcards.set_centric(True)
elif word == "SYMM":
# SYMM symmetry operation
# Being more greedy, because many files do this wrong:
# if not lastcard == 'ZERR':
# raise ParseOrderError
# if not self.zerr:
# raise ParseOrderError
s = SYMM(self, spline)
if not self.latt and (self.debug or self.verbose):
print("*** LATT instruction is missing! ***")
if self.debug:
raise ParseSyntaxError(debug=self.debug, verbose=self.verbose)
# Have to do this after parsing, because P-1 has no SYMM!
# if self.latt.centric:
# self.symmcards.set_centric(True)
self.symmcards.append(s.symmcard)
if s not in self._reslist:
self._reslist[line_num] = s
else:
self.delete_on_write.update([line_num])
self._reslist[line_num] = ' '
lastcard = 'SYMM'
elif word == 'SFAC':
# SFAC elements or
# SFAC E a1 b1 a2 b2 a3 b3 a4 b4 c f' f" mu r wt
# Being less strict to be able to parse files without cell errors:
# if not (lastcard == 'LATT' or lastcard == 'ZERR'):
# raise ParseOrderError
# if not self.symmcards:
# raise ParseOrderError
if len(spline) <= 1:
continue
self.sfac_table.parse_element_line(spline)
if self.sfac_table not in self._reslist:
self._reslist[line_num] = self.sfac_table
else:
self.delete_on_write.update([line_num])
self._reslist[line_num] = ' '
lastcard = 'SFAC'
elif word == 'UNIT':
# UNIT n1 n2 ...
# Number of atoms of each type in the unit-cell, in SFAC order.
if lastcard != 'SFAC':
raise ParseOrderError(debug=shx.debug, verbose=shx.verbose)
if self.sfac_table:
try:
self.unit = self._assign_card(UNIT(self, spline), line_num)
except ValueError:
if self.debug or self.verbose:
print('*** Non-numeric value in SFAC instruction! ***')
if self.debug:
raise
else:
raise ParseOrderError(debug=shx.debug, verbose=shx.verbose)
if len(self.unit.values) != len(self.sfac_table.elements_list) and (self.debug or self.verbose):
print('*** Number of UNIT and SFAC values differ! ***')
if self.debug:
raise ParseNumError(debug=self.shx.debug, verbose=self.shx.verbose)
lastcard = 'UNIT'
elif word in ['L.S.', 'CGLS']:
# CGLS nls[0] nrf[0] nextra[0]
# L.S. nls[0] nrf[0] nextra[0]
self.cycles = self._assign_card(LSCycles(self, spline), line_num)
elif word == "LIST":
# LIST m[#] mult[1] (mult is for list 4 only)
self.list = int(spline[1])
elif word == "FVAR":
# FVAR osf[1] free variables
for fvvalue in spline[1:]:
fvarnum += 1
self._append_card(self.fvars, FVAR(fvarnum, float(fvvalue)), line_num)
if self.fvars not in self._reslist:
self._reslist[line_num] = self.fvars
else:
self.delete_on_write.update([line_num])
elif word == 'ANIS':
# ANIS n or ANIS names
# Must be before Atom(), to know which atom is anis.
self.anis = self._assign_card(ANIS(self, spline), line_num)
elif word == 'WGHT':
# WGHT a[0.1] b[0] c[0] d[0] e[0] f[.33333]
if self.end:
self.wght_suggested = self._assign_card(WGHT(self, spline), line_num)
continue
self.wght = self._assign_card(WGHT(self, spline), line_num)
elif word == 'ACTA':
# ACTA 2θfull[#] -> optional parameter NOHKL
self.acta = self._assign_card(ACTA(self, spline), line_num)
elif word == 'DAMP':
# DAMP damp[0.7] limse[15]
self.damp = self._assign_card(DAMP(self, spline), line_num)
elif word == 'ABIN':
# ABIN n1 n2
self.abin = self._assign_card(ABIN(self, spline), line_num)
elif word == 'ANSC':
# ANSC six coefficients
if len(spline) == 7:
self.ansc = [float(x) for x in spline[:1]]
elif word == 'ANSR':
# ANSR anres[0.001]
if len(spline) == 2:
self.ansr = float(spline[1])
elif word == 'BIND':
# BIND atom1 atom2
if len(spline) == 3:
self._append_card(self.bind, BIND(self, spline), line_num)
elif word == 'BLOC':
# BLOC n1 n2 atomnames
self._append_card(self.bloc, BLOC(self, spline), line_num)
elif word == 'BOND':
# BOND atomnames
self._append_card(self.bonds, BOND(self, spline), line_num)
elif word == 'BUMP':
# BUMP s [0.02]
self._assign_card(BUMP(self, spline), line_num)
elif word == 'CHIV':
# CHIV V[0] s[0.1] atomnames
self._append_card(self.restraints, CHIV(self, spline), line_num)
elif word == 'CONF':
# CONF atomnames max_d[1.9] max_a[170]
self.conf = self._assign_card(CONF(self, spline), line_num)
elif word == 'CONN':
# CONN bmax[12] r[#] atomnames or CONN bmax[12]
# bonded are d < (r1 + r2 + 0.5) Ã…
self.conn = self._assign_card(CONN(self, spline), line_num)
elif word == 'DEFS':
# DEFS sd[0.02] sf[0.1] su[0.01] ss[0.04] maxsof[1]
self.defs = self._assign_card(DEFS(self, spline), line_num)
elif word == 'DISP':
# DISP E f' f"[#] mu[#]
if lastcard != 'SFAC':
raise ParseOrderError(debug=shx.debug, verbose=shx.verbose)
self._append_card(self.disp, DISP(self, spline), line_num)
elif word == 'EQIV':
# EQIV $n symmetry operation
# TODO: implement EQUIV class
if len(spline) > 1 and spline[1].startswith('$'):
self.eqiv.append(spline[1:])
elif word == 'EXTI':
# EXTI x[0]
self.exti = float(spline[1])
elif word == 'EXYZ':
# EXYZ atomnames
self._append_card(self.restraints, EXYZ(self, spline), line_num)
elif word == 'FRAG':
# FRAG code[17] a[1] b[1] c[1] α[90] β[90] γ[90]
if len(spline) == 8:
self.frag = self._assign_card(FRAG(self, spline), line_num)
elif word == 'FEND':
# FEND (must follow FRAG)
if not self.frag:
raise ParseOrderError(debug=shx.debug, verbose=shx.verbose)
self.frag = None # Turns frag mode off.
elif word == 'FLAT':
# FLAT s[0.1] four or more atoms
self._append_card(self.restraints, FLAT(self, spline), line_num)
elif word == 'FREE':
# FREE atom1 atom2
self._append_card(self.free, FREE(self, spline), line_num)
elif word == 'GRID':
# GRID sl[#] sa[#] sd[#] dl[#] da[#] dd[#]
self.grid = self._assign_card(GRID(self, spline), line_num)
elif word == 'HKLF':
# HKLF N[0] S[1] r11...r33[1 0 0 0 1 0 0 0 1] sm[1] m[0]
self.hklf = self._assign_card(HKLF(self, spline), line_num)
elif line.startswith('END'):
# END (after HKLF or ends an include file)
self.end = True
elif word == 'HTAB':
# HTAB dh[2.0] or HTAB donor-atom acceptor-atom
self.htab = self._assign_card(HTAB(self, spline), line_num)
elif word == 'ISOR':
# ISOR s[0.1] st[0.2] atomnames
self._append_card(self.restraints, ISOR(self, spline), line_num)
elif word == 'LAUE':
# LAUE E
# I completely do not understand the LAUE instruction description in the manual!
continue
elif word == 'MERG':
# MERG n[2]
self.merg = self._assign_card(MERG(self, spline), line_num)
elif word == 'MORE':
# MORE m[1]
self.more = self._assign_card(MORE(self, spline), line_num)
elif word == 'FMAP':
# FMAP code[2] axis[#] nl[53]
self.fmap = self._assign_card(FMAP(self, spline), line_num)
elif word == 'MOVE':
# MOVE dx[0] dy[0] dz[0] sign[1]
self.move = self._assign_card(MOVE(self, spline), line_num)
elif word == 'MPLA':
# MPLA na atomnames
self.mpla = self._assign_card(MPLA(self, spline), line_num)
elif word == 'NCSY':
# NCSY DN sd[0.1] su[0.05] atoms
self._append_card(self.restraints, NCSY(self, spline), line_num)
elif word == 'NEUT':
# NEUT
# TODO: Implement NEUT class
if lastcard != 'SYMM':
raise ParseOrderError(debug=shx.debug, verbose=shx.verbose)
elif word == 'OMIT':
# OMIT atomnames or OMIT s[-2] 2θ(lim)[180] or OMIT h k l
# TODO: Implement OMIT class
self.omit.append(spline[1:])
elif word == 'PLAN':
# PLAN npeaks[20] d1[#] d2[#]
self.plan = self._assign_card(PLAN(self, spline), line_num)
elif word == 'PRIG':
# PRIG p[#]
self.prig = self._assign_card(PRIG(self, spline), line_num)
elif word == 'RTAB':
# RTAB codename atomnames --> codename: e.g. 'omeg' gets tabualted in the lst
self._append_card(self.rtab, RTAB(self, spline), line_num)
elif word == 'SAME':
# SAME s1[0.02] s2[0.04] atomnames
self._append_card(self.restraints, SAME(self, spline), line_num)
elif word == 'SHEL':
# SHEL lowres[infinite] highres[0]
self.shel = self._assign_card(SHEL(self, spline), line_num)
elif word == 'SIZE':
# SIZE dx dy dz
self.size = self._assign_card(SIZE(self, spline), line_num)
elif word == 'SPEC':
# SPEC del[0.2]
if len(spline) > 1:
self.spec = self._assign_card(SPEC(self, spline), line_num)
elif word == 'STIR':
# STIR sres step[0.01] -> stepwise improvement in the resolution sres
self.stir = self._assign_card(STIR(self, spline), line_num)
elif word == 'SUMP':
# SUMP c sigma c1 m1 c2 m2 ...
self._append_card(self.sump, SUMP(self, spline), line_num)
elif word == 'SWAT':
# SWAT g[0] U[2]
self.swat = self._assign_card(SWAT(self, spline), line_num)
elif word == 'TEMP':
# TEMP T[20] -> in Celsius
self.temp = float(spline[1].split('(')[0])
self.temp_in_kelvin = self.temp + 273.15
elif word == 'TWIN':
# TWIN 3x3 matrix [-1 0 0 0 -1 0 0 0 -1] N[2]
self.twin = self._assign_card(TWIN(self, spline), line_num)
elif word == 'TWST':
# TWST N[0] (N[1] after SHELXL-2018/3)
if len(spline) > 1:
self.twst = self._assign_card(TWST(self, spline), line_num)
elif word == 'WIGL':
# WIGL del[0.2] dU[0.2]
self.wigl = self._assign_card(WIGL(self, spline), line_num)
elif word == 'WPDB':
# WPDB n[1]
self.wpdb = self._assign_card(WPDB(self, spline), line_num)
elif word == 'XNPD':
# XNPD Umin[-0.001]
self.xnpd = self._assign_card(XNPD(self, spline), line_num)
elif word == 'BEDE':
# Later...
continue
elif word == 'LONE':
# Later...
continue
elif word == 'MOLE':
# print('*** MOLE is deprecated! Do not use it! ***')
pass
elif word == 'HOPE':
# print('*** HOPE is deprecated! Do not use it! ***')
pass
elif line.startswith('+'):
pass
elif word == 'TITL':
self.titl = line[5:76]
lastcard = 'TITL'
else:
if not line.strip():
continue
if self.debug or self.verbose:
print("Error in line: {} -> {}".format(line_num + 1, line))
if self.debug:
raise ParseUnknownParam(debug=self.debug, verbose=self.verbose)
def add_atom(self, name: str = None, coordinates: list = None, element='C', uvals: list = None, part: int = 0,
sof: float = 11.0):
"""
Adds an atom to the ShelxFile.atoms list. If no element is given, carbon atoms are assumed.
"""
if uvals is None:
uvals = [0.04]
part = PART(self, f'PART {part}'.split())
afix = AFIX(self, 'AFIX 0'.split())
resi = RESI(self, 'RESI 0'.split())
a = Atom(self)
sfac_num = self.elem2sfac(element)
self.atoms._atomsdict.clear()
a.set_atom_parameters(name=name, sfac_num=sfac_num, coords=coordinates,
part=part, afix=afix, resi=resi, site_occupation=sof, uvals=uvals)
self._append_card(self.atoms, a, 0)
self.atoms._atomsdict.clear()
def frac_to_cart(self, coordinates: list) -> Array:
"""
fractional to cartesian coordinates by applying the orthogonal matrix.
"""
return self.orthogonal_matrix * Array(coordinates)
def __repr__(self):
"""
Represents the shelxl object.
"""
resl = []
for num, line in enumerate(self._reslist):
if num in self.delete_on_write:
continue
try:
if line == '' and self._reslist[num + 1] == '':
continue
except IndexError:
pass
# Prevent wrapping long lines with \n breaks by splitting first:
line = "".join([wrap_line(x) for x in str(line).split("\n")])
resl.append(line)
return "\n".join(resl)
def grow(self, with_qpeaks: bool = False):
"""
Returns a list of atoms that represent the complete molecules of the structure.
"""
sdm = SDM(self)
needsymm = sdm.calc_sdm()
packed_atoms = sdm.packer(sdm, needsymm, with_qpeaks=with_qpeaks)
return packed_atoms
def refine(self, cycles: Union[int, None] = None, backup_before: bool = True) -> bool:
if self.resfile:
filen = self.resfile.stem
if cycles is not None:
self.cycles.number = cycles
ref = ShelxlRefine(self, self.resfile)
ref.remove_acta_card(self.acta)
self.write_shelx_file(filen + '.ins')
ref.run_shelxl(backup_before=backup_before)
self.reload()
ref.restore_acta_card()
# self.write_shelx_file(filen + '.res')
return True
return False
def refine_weight_convergence(self, stop_after: int = 10):
"""
Tries to refine weigting sheme from SHELXL until it converged (self.weight_difference() is zero) or
stopt_after cycles are reached.
"""
for _ in range(stop_after):
difference = self.wght.difference()
print("Weighting difference = {} {}".format(*difference))
if self._weight_converged(difference):
return True
else:
self.update_weight()
self.refine(9)
print("Maximum number of refinement cycles reached, but no WGHT convergence.")
return False
def _weight_converged(self, diff: List[float]) -> bool:
return diff == [0.0, 0.0]
def _append_card(self, obj, card, line_num: int) -> Command:
"""
Appends SHELX card to an object list, e.g. self.restraints and
assigns the line_num in reslist with the card instance.
"""
obj.append(card)
self._reslist[line_num] = card
return card
def _assign_card(self, card, line_num: int):
self._reslist[line_num] = card
return card
@staticmethod
def is_atom(atomline: str) -> bool:
"""
Returns True is line contains an atom.
"""
# no empty line, not in cards and not space at start:
if atomline[:4].upper() not in SHX_CARDS: # exclude all non-atom cards
spline: List[str] = atomline.split()
# Too few parameter for an atom:
if len(spline) < 5:
return False
# means sfac number is missing:
if '.' in spline[1]:
return False
if Shelxfile._coordinates_are_unrealistic(spline):
return False
# Exclude lone pairs:
if len(spline) > 5 and spline[5] == '!':
return False
return True
else:
return False
@staticmethod
def _coordinates_are_unrealistic(spline: List[str]) -> bool:
return any(float(y) > 4.0 for y in spline[2:5])
def to_cif(self, filename: str = None, template: Optional[str] = None) -> None:
"""
Writes a CIF file from the ShelxFile object.
"""
if not filename:
filename = self.resfile.stem + '.cif'
CifFile(self, template).write_cif(Path(filename))
def elem2sfac(self, atom_type: str) -> int:
"""
returns an sfac-number for the element given in "atom_type"
"""
for num, element in enumerate(self.sfac_table, 1):
if atom_type.capitalize() == element.capitalize():
return num # return sfac number
# Element was not found in sfac table
return 0
def sfac2elem(self, sfacnum: int) -> str:
"""
returns an element and needs an sfac-number
:param sfacnum: string like '2'
"""
try:
elem = self.sfac_table[int(sfacnum)]
except IndexError:
return ''
return elem
def add_line(self, linenum: int, line: str) -> None:
"""
Adds a new SHELX card to the reslist after linenum.
e.g. shx.add_line(shx.unit.position, 'ANIS')
"""
self._reslist.insert(linenum + 1, line)
def replace_line(self, obj, new_line: str) -> None:
"""
Replaces a single line in the res file with new_line.
"""
self._reslist[self.index_of(obj)] = new_line
def index_of(self, obj: Union[Atom, Restraint, Command]) -> int:
return self._reslist.index(obj)
@property
def sum_formula(self) -> str:
"""
The sum formula of the structure in regard to the UNIT instruction.
"""
formstring = ''
formula_weight = 0.0
try:
val = self.unit.values
eli = self.sfac_table.elements_list
except AttributeError:
return ''
if len(val) == len(eli):
for el, num in zip(self.sfac_table.elements_list, self.unit.values):
try:
elcount = num / self.Z
formula_weight += elcount * float(weight_from_symbol(el.capitalize()))
formstring += f"{el}{elcount :,g} "
except ZeroDivisionError:
return ''
self.formula_weight = round(formula_weight, 3)
return formstring.strip()
def update_weight(self) -> None:
try:
self.wght.a = self.wght_suggested.a
self.wght.b = self.wght_suggested.b
self.wght.c = self.wght_suggested.c
self.wght.d = self.wght_suggested.d
self.wght.e = self.wght_suggested.e
self.wght.f = self.wght_suggested.f
except AttributeError:
return
def insert_anis(self, atoms: str = '', residue: str = ''):
"""
Inserts ANIS into a results file for refinement of anisotropic displacement parameters.
TODO: implement ANIS n
@param atoms: Specify secific atoms or wildcards of atoms.
@param residue: Specify a residue like ANIS_ABC with residue='ABC' or ANIS_* (residue='*')
"""
if atoms:
self.add_line(self.unit.position, f'ANIS{"_" if residue else ""}{residue} {atoms}')
else:
self.add_line(self.unit.position, 'ANIS')
@property
def sum_formula_exact(self) -> str:
"""
The sum formula of the structure with all atom occupancies summed together as string.
"""
formstring = ''
sumdict = self.sum_formula_exact_as_dict()
for el in sumdict:
formstring += f"{el.capitalize()}{round(sumdict[el], 2):,g} "
return formstring.strip()
def sum_formula_exact_as_dict(self) -> dict:
"""
The sum formula of the structure with all atom occupancies summed together as dictionary.
"""
sumdict = {}
for el in self.sfac_table.elements_list:
for atom in self.atoms:
if atom.element.upper() == el.upper() and not atom.qpeak:
if el in sumdict:
sumdict[el] += atom.occupancy
else:
sumdict[el] = atom.occupancy
if el not in sumdict:
sumdict[el] = 0.0
return sumdict
def insert_frag_fend_entry(self, dbatoms: list, cell: list):
"""
Inserts the FRAG ... FEND entry in the res file.
:param dbatoms: list of atoms in the database entry
:param cell: string with "FRAG 17 cell" from the database entry
"""
dblist = []
for line in dbatoms:
dblist.append("{:4} {:<4} {:>8} {:>8} {:>8}".format(*line))
dblines = ' The following is from DSR:\n'
dblines = dblines + 'FRAG 17 {} {} {} {} {} {}'.format(*cell) + '\n'
dblines = dblines + '\n'.join(dblist)
dblines = dblines + '\nFEND\n'
# insert the db entry right after FVAR
self.add_line(self.fvars.position, dblines)
def _get_residuals(self, spline: List[str], line: str) -> None:
if Shelxfile._r1_regex.match(line):
self._get_r1(spline)
if Shelxfile._wr2_regex.match(line):
self._get_wr2(spline)
if Shelxfile._parameters_regex.match(line):
self._get_params_and_restraints(spline)
if Shelxfile._diff_peak_regex.match(line):
self._get_peak_hole(spline)
if Shelxfile._goof_regex.match(line):
self._get_goof(spline)
if Shelxfile._spgrp_regex.match(line):
self._get_space_group(spline)
def _get_space_group(self, spline: List[str]) -> None:
try:
self.space_group = spline[3]
except(IndexError, ValueError):
pass
def _get_goof(self, spline: List[str]) -> None:
with suppress(IndexError, ValueError):
self.goof = float(spline[8].split(',')[0])
self.rgoof = float(spline[12].split(',')[0])
def _get_peak_hole(self, spline: List[str]) -> None:
# REM Highest difference peak 0.407, deepest hole -0.691, 1-sigma level 0.073
with suppress(IndexError, ValueError):
self.highest_peak = float(spline[4].split(",")[0])
self.deepest_hole = float(spline[7].split(",")[0])
def _get_params_and_restraints(self, spline: List[str]) -> None:
with suppress(IndexError):
self.parameters = int(spline[1])
if self.data and self.parameters:
self.dat_to_param = float(self.data) / float(self.parameters)
with suppress(IndexError, ValueError):
self.num_restraints = int(spline[-2])
def _get_wr2(self, spline: List[str]) -> None:
with suppress(IndexError, ValueError):
self.wr2 = float(spline[3].split(",")[0])
def _get_r1(self, spline: List[str]) -> None:
with suppress(IndexError, ValueError):
self.R1 = float(spline[3])
with suppress(IndexError, ValueError):
self.data = int(spline[-2])
if __name__ == "__main__":
print(Path('.').resolve())
# file = r'../shelxfile/tests/resources/p21c.res'
file = r'tests/resources/p-31c.res'
shx = Shelxfile()
shx.read_file(file)
print(shx.atoms)
print(shx.sum_formula_exact)
print(shx.sum_formula)
print(shx.sum_formula_exact_as_dict())
print(shx.restraints)
print(shx.atoms.nameslist)
sys.exit()
# noinspection PyUnreachableCode
"""
#To get all available SHELX commands:
def get_shelx_commands():
url = "http://shelx.uni-goettingen.de/shelxl_html.php"
response = urlopen('{}/version.txt'.format(url))
html = response.read().decode('UTF-8')
#res = BeautifulSoup(html, "html5lib")
tags = res.findAll("p", {"class": 'instr'})
for l in tags:
if l:
print(str(l).split(">")[1].split("<")[0])
"""
ShelXFile-21/shelxfile/shelx/symm_cards.py 0000664 0000000 0000000 00000000000 14761331470 0020736 0 ustar 00root root 0000000 0000000 ShelXFile-21/shelxfile/version.py 0000664 0000000 0000000 00000000017 14761331470 0017147 0 ustar 00root root 0000000 0000000 VERSION = '21'
ShelXFile-21/tests/ 0000775 0000000 0000000 00000000000 14761331470 0014271 5 ustar 00root root 0000000 0000000 ShelXFile-21/tests/__init__.py 0000664 0000000 0000000 00000000000 14761331470 0016370 0 ustar 00root root 0000000 0000000 ShelXFile-21/tests/resources/ 0000775 0000000 0000000 00000000000 14761331470 0016303 5 ustar 00root root 0000000 0000000 ShelXFile-21/tests/resources/014EP-4_a_shelxl.res 0000664 0000000 0000000 00000066767 14761331470 0021615 0 ustar 00root root 0000000 0000000 REM Solution 1 R1 0.371 Rweak 0.375, Alpha = 0.1476 in P-4
REM Flack x = 0.483 ( 0.003 ) from Parsons' quotients
REM Formula: C139 N43 O43 F63 Al10 Ga2
TITL P-4 in P-4
CELL 0.71073 29.0991 29.0991 20.0858 90.000 90.000 90.000
ZERR 8.00 0.00090 0.00090 0.00080 0.0000 0.0000 0.0000
LATT -1
SYMM -X, -Y, Z
SYMM Y, -X, -Z
SYMM -Y, X, -Z
SFAC C N O F Al Ga
UNIT 448 40 64 546 16 8
TEMP -173.140
L.S. 2
BOND
TWIN 1 0 0 0 -1 0 0 0 -1
LIST 4
ACTA
FMAP 2
PLAN 100
SIMU
RIGU
WGHT 0.100000
BASF 0.49852
FVAR 0.12029
GA1 6 0.258627 0.018911 0.262237 11.00000 0.01283 0.04938 =
0.03202 0.01740 -0.01464 0.00967
GA2 6 0.245904 0.518961 0.240401 11.00000 0.01956 0.08276 =
0.01542 0.01484 0.00924 -0.00377
AL1 5 0.223256 0.270088 0.529728 11.00000 0.05928 0.04096 =
0.00775 0.01130 0.01921 0.00257
AL2 5 0.230692 0.273506 0.029773 11.00000 0.04478 0.04128 =
0.04127 0.02807 0.02704 0.02735
AL3 5 0.500000 0.000000 0.067473 10.50000 0.01404 -0.00649 =
0.00367 0.00000 0.00000 0.02739
AL4 5 0.000000 0.500000 0.436083 10.50000 0.01388 0.03619 =
0.02587 0.00000 0.00000 0.02247
AL5 5 0.000000 0.000000 0.000000 10.25000 0.06429 0.06429 =
0.05509 0.00000 0.00000 0.00000
AL6 5 0.500000 0.500000 0.000000 10.25000 0.02071 0.02071 =
-0.01485 0.00000 0.00000 0.00000
AL7 5 0.000000 0.000000 0.500000 10.25000 0.07637 0.07637 =
0.17425 0.00000 0.00000 0.00000
AL8 5 0.500000 0.500000 0.500000 10.25000 0.03147 0.03147 =
0.04649 0.00000 0.00000 0.00000
SADI Al1_0 O1_11 Al1_0 O1_12 Al1_0 O1_13 Al1_0 O1_14 Al2_0 O1_15 Al2_0 O1_16 =
AL2_0 O1_17 AL2_0 O1_18 AL3_0 O1_19 AL3_0 O1_20 AL4_0 O1_21 AL4_0 O1_22 =
AL5_0 O1_23 AL6_0 O1_24 AL7_0 O1_25 AL8_0 O1_26
SADI Al1_0 C1_11 Al1_0 C1_12 Al1_0 C1_13 Al1_0 C1_14 Al2_0 C1_15 Al2_0 C1_16 =
AL2_0 C1_17 AL2_0 C1_18 AL3_0 C1_19 AL3_0 C1_20 AL4_0 C1_21 AL4_0 C1_22 =
AL5_0 C1_23 AL6_0 C1_24 AL7_0 C1_25 AL8_0 C1_26
FLAT_PYR N1 > C5
SAME_PYR N1 > C5
RESI 1 PYR
N1 2 0.252471 0.013135 0.365193 11.00000 0.05097 0.02016 =
0.03995 0.00781 -0.00360 0.02654
C1 1 0.224812 0.036677 0.404934 11.00000 0.03320
C2 1 0.232603 0.042977 0.475035 11.00000 0.04820
C3 1 0.269292 0.018561 0.505727 11.00000 0.05451
C4 1 0.302857 0.001818 0.460342 11.00000 0.05694
C5 1 0.289683 -0.008057 0.396653 11.00000 0.04288
RESI 0
RESI 2 PYR
N1 2 0.309914 0.070502 0.260724 11.00000 0.01108 0.03510 =
0.05171 0.00635 -0.00068 0.02057
C1 1 0.311037 0.103493 0.306542 11.00000 0.07372
C2 1 0.346644 0.136334 0.312685 11.00000 0.04583
C3 1 0.385531 0.132390 0.268805 11.00000 0.04148
C4 1 0.383825 0.098575 0.218335 11.00000 0.07305
C5 1 0.345449 0.071801 0.213724 11.00000 0.06357
RESI 0
RESI 3 PYR
N1 2 0.256308 0.017202 0.150639 11.00000 0.01864 0.03291 =
0.03198 0.01700 -0.00161 0.02134
C1 1 0.278351 -0.017675 0.124185 11.00000 0.00428
C2 1 0.276677 -0.027554 0.054646 11.00000 0.02827
C3 1 0.249645 0.002002 0.013327 11.00000 0.03017
C4 1 0.228248 0.041183 0.041471 11.00000 0.00947
C5 1 0.227445 0.043456 0.109606 11.00000 0.05308
RESI 0
RESI 4 PYR
N1 2 0.207324 -0.041454 0.247029 11.00000 0.00806 0.03602 =
0.03815 0.01872 -0.00661 0.01177
C1 1 0.213432 -0.078518 0.285633 11.00000 0.02572
C2 1 0.184250 -0.117845 0.285170 11.00000 0.04812
C3 1 0.145113 -0.116891 0.242289 11.00000 0.04539
C4 1 0.142009 -0.079522 0.197980 11.00000 0.00210
C5 1 0.169312 -0.041557 0.204605 11.00000 0.00774
RESI 0
RESI 5 PYR
N1 2 0.212803 0.071689 0.262085 11.00000 0.00342 0.02836 =
0.06018 0.01914 0.00101 -0.00983
C1 1 0.173584 0.056829 0.288264 11.00000 0.05651
C2 1 0.132480 0.083949 0.288192 11.00000 0.04390
C3 1 0.134525 0.127307 0.255111 11.00000 0.03717
C4 1 0.177966 0.143324 0.232054 11.00000 0.06144
C5 1 0.215035 0.114850 0.231964 11.00000 0.04096
RESI 0
RESI 6 PYR
N1 2 0.193584 0.573509 0.229422 11.00000 0.00752 0.05219 =
0.02418 0.00841 0.00131 -0.00425
C1 1 0.189439 0.607820 0.186530 11.00000 0.08425
C2 1 0.150250 0.636945 0.178499 11.00000 0.07278
C3 1 0.113186 0.628313 0.224174 11.00000 0.01679
C4 1 0.116910 0.590352 0.268801 11.00000 0.00762
C5 1 0.155408 0.563603 0.270069 11.00000 0.02530
RESI 0
RESI 7 PYR
N1 2 0.248427 0.524813 0.350748 11.00000 0.00541 0.05411 =
0.02773 0.02125 0.01357 0.00961
C1 1 0.227954 0.485889 0.367517 11.00000 0.08607
C2 1 0.218981 0.470572 0.434082 11.00000 0.06326
C3 1 0.235626 0.501523 0.484568 11.00000 0.07239
C4 1 0.254964 0.544076 0.466038 11.00000 0.01698
C5 1 0.266373 0.552597 0.400687 11.00000 0.03565
RESI 0
RESI 8 PYR
N1 2 0.301009 0.474042 0.245416 11.00000 0.00315 0.02237 =
-0.00098 0.00072 -0.00030 -0.00985
C1 1 0.292474 0.436486 0.210116 11.00000 0.01829
C2 1 0.319433 0.395310 0.218067 11.00000 0.00963
C3 1 0.357270 0.395193 0.263459 11.00000 0.00276
C4 1 0.363319 0.436560 0.300600 11.00000 0.00749
C5 1 0.336216 0.473752 0.291256 11.00000 0.02105
RESI 0
RESI 9 PYR
N1 2 0.239243 0.525317 0.126819 11.00000 0.00602 0.01913 =
0.02192 0.01584 0.00271 -0.00598
C1 1 0.263617 0.544327 0.078524 11.00000 0.03235
C2 1 0.256887 0.539220 0.008781 11.00000 0.13681
C3 1 0.217974 0.512388 -0.010210 11.00000 0.07844
C4 1 0.194009 0.489243 0.041595 11.00000 0.03366
C5 1 0.202457 0.497297 0.106796 11.00000 0.06004
RESI 0
RESI 10 PYR
N1 2 0.302553 0.563562 0.239284 11.00000 0.01415 0.01463 =
0.01575 0.00555 0.01352 0.01213
C1 1 0.344952 0.556918 0.216891 11.00000 0.00532
C2 1 0.379611 0.592209 0.218217 11.00000 0.04023
C3 1 0.369463 0.636325 0.246008 11.00000 0.12232
C4 1 0.323818 0.642699 0.269626 11.00000 0.05449
C5 1 0.294194 0.607123 0.266413 11.00000 0.02096
RESI 0
SADI_CCF3 C1 C2 C1 C3 C1 C4
SADI_CCF3 C2 C3 C3 C4 C2 C4
SADI_CCF3 O1 C2 O1 C3 O1 C4
SADI_CCF3 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
RESI 11 CCF3
O1 3 0.246674 0.234185 0.586783 11.00000 0.02596
C1 1 0.276230 0.197980 0.604655 11.00000 0.00467
C2 1 0.269131 0.189774 0.678293 11.00000 0.05121
F1 4 0.288425 0.224445 0.715316 11.00000 0.13190
F2 4 0.283183 0.150136 0.706184 11.00000 0.08855
F3 4 0.223418 0.192367 0.691539 11.00000 0.13329
C3 1 0.262410 0.157470 0.562315 11.00000 0.07433
F4 4 0.221950 0.140388 0.582781 11.00000 0.08844
F5 4 0.295203 0.126110 0.572598 11.00000 0.05297
F6 4 0.258141 0.164670 0.495095 11.00000 0.03147
C4 1 0.325041 0.212571 0.590486 11.00000 0.10803
F7 4 0.327041 0.255472 0.615518 11.00000 0.04494
F8 4 0.340285 0.215001 0.526982 11.00000 0.06898
F9 4 0.356251 0.187833 0.624670 11.00000 0.04375
RESI 0
RESI 12 CCF3
O1 3 0.189212 0.244611 0.471377 11.00000 0.03082
C1 1 0.140303 0.237158 0.455902 11.00000 0.03091
C2 1 0.119288 0.225826 0.521978 11.00000 0.10611
F1 4 0.112512 0.255742 0.574473 11.00000 0.14025
F2 4 0.147435 0.193029 0.546866 11.00000 0.12523
F3 4 0.078459 0.206973 0.510074 11.00000 0.03823
C3 1 0.140665 0.200084 0.405087 11.00000 0.08576
F4 4 0.162339 0.223247 0.355152 11.00000 0.13700
F5 4 0.100724 0.184929 0.381001 11.00000 0.11189
F6 4 0.166634 0.164225 0.421881 11.00000 0.10798
C4 1 0.123179 0.281862 0.427477 11.00000 0.06836
F7 4 0.079142 0.269894 0.413454 11.00000 0.13262
F8 4 0.141746 0.293992 0.368334 11.00000 0.06918
F9 4 0.121909 0.319184 0.466207 11.00000 0.10254
RESI 0
RESI 13 CCF3
O1 3 0.199811 0.314397 0.571646 11.00000 0.04617
C1 1 0.197900 0.342499 0.627723 11.00000 0.00671
C2 1 0.156286 0.374197 0.617942 11.00000 0.05915
F1 4 0.146671 0.389872 0.554806 11.00000 0.20195
F2 4 0.156316 0.412342 0.656868 11.00000 0.07503
F3 4 0.116930 0.350833 0.634542 11.00000 0.09691
C3 1 0.191343 0.313040 0.688561 11.00000 0.02856
F4 4 0.159538 0.279099 0.685556 11.00000 0.07686
F5 4 0.175886 0.343820 0.734076 11.00000 0.27664
F6 4 0.229210 0.293822 0.715221 11.00000 0.04113
C4 1 0.241640 0.370221 0.630637 11.00000 0.06788
F7 4 0.236307 0.403989 0.583984 11.00000 0.05932
F8 4 0.280480 0.347640 0.616462 11.00000 0.04234
F9 4 0.247804 0.391979 0.689403 11.00000 0.03756
RESI 0
RESI 14 CCF3
O1 3 0.269284 0.289193 0.486344 11.00000 0.01452
C1 1 0.287797 0.310475 0.428544 11.00000 0.00546
C2 1 0.339055 0.317592 0.443947 11.00000 0.03125
F1 4 0.357501 0.351644 0.406315 11.00000 0.00788
F2 4 0.364172 0.279307 0.431956 11.00000 0.03667
F3 4 0.352682 0.329355 0.507147 11.00000 0.00331
C3 1 0.265916 0.356861 0.420440 11.00000 0.04792
F4 4 0.283283 0.389040 0.464230 11.00000 0.05354
F5 4 0.220426 0.356121 0.431376 11.00000 0.03117
F6 4 0.273325 0.376358 0.359582 11.00000 0.06330
C4 1 0.281873 0.279047 0.371054 11.00000 0.04318
F7 4 0.293001 0.235147 0.387001 11.00000 0.14625
F8 4 0.309748 0.292123 0.321109 11.00000 0.04215
F9 4 0.238492 0.280031 0.350533 11.00000 0.04335
RESI 0
RESI 15 CCF3
O1 3 0.210804 0.224139 -0.006183 11.00000 0.05759
C1 1 0.187647 0.205974 -0.063977 11.00000 0.08970
C3 1 0.224725 0.182404 -0.104777 11.00000 0.07538
F4 4 0.238691 0.143871 -0.074472 11.00000 0.09997
F5 4 0.261196 0.209372 -0.116074 11.00000 0.03594
F6 4 0.208012 0.169835 -0.165180 11.00000 0.06307
C4 1 0.169708 0.246825 -0.102713 11.00000 0.08070
F7 4 0.152206 0.280332 -0.065472 11.00000 0.04135
F8 4 0.134067 0.229036 -0.139585 11.00000 0.06829
F9 4 0.199332 0.266808 -0.146329 11.00000 0.02975
RESI 0
RESI 16 CCF3
O1 3 0.252323 0.313667 -0.023441 11.00000 0.01863
C1 1 0.267635 0.355439 -0.044078 11.00000 0.11543
C2 1 0.228479 0.381040 -0.079102 11.00000 0.01701
F1 4 0.221718 0.366394 -0.143304 11.00000 0.08461
F2 4 0.235705 0.427470 -0.086590 11.00000 0.02140
F3 4 0.186177 0.376538 -0.050110 11.00000 0.06482
C3 1 0.284725 0.383063 0.014861 11.00000 0.01735
F4 4 0.306182 0.423387 0.005151 11.00000 0.08120
F5 4 0.315423 0.357824 0.052665 11.00000 0.06317
F6 4 0.248040 0.390765 0.054432 11.00000 0.04845
C4 1 0.307106 0.349395 -0.093459 11.00000 0.12026
F7 4 0.310995 0.392149 -0.120580 11.00000 0.08556
F8 4 0.298889 0.321383 -0.145151 11.00000 0.05941
F9 4 0.349205 0.337968 -0.070284 11.00000 0.07943
RESI 0
RESI 17 CCF3
O1 3 0.193271 0.305986 0.077215 11.00000 0.02615
C1 1 0.161583 0.309653 0.129002 11.00000 0.01383
C2 1 0.130272 0.350717 0.114559 11.00000 0.04390
F1 4 0.111498 0.348378 0.052402 11.00000 0.03102
F2 4 0.150404 0.391689 0.120357 11.00000 0.09428
F3 4 0.093347 0.350233 0.156220 11.00000 0.11144
C3 1 0.130607 0.266596 0.126243 11.00000 0.03141
F4 4 0.092858 0.257999 0.087819 11.00000 0.09986
F5 4 0.113854 0.265699 0.189899 11.00000 0.08427
F6 4 0.158278 0.229426 0.121282 11.00000 0.05490
F7 4 0.161870 0.332316 0.240301 11.00000 0.02744
F8 4 0.221505 0.336737 0.179782 11.00000 0.06395
F9 4 0.194997 0.269490 0.210274 11.00000 0.10807
RESI 0
RESI 18 CCF3
O1 3 0.272452 0.257016 0.085703 11.00000 0.07673
C1 1 0.308716 0.225518 0.098417 11.00000 0.05694
C2 1 0.322313 0.233069 0.170492 11.00000 0.04056
F1 4 0.323977 0.276909 0.190786 11.00000 0.04939
F2 4 0.364468 0.215371 0.178548 11.00000 0.06546
F3 4 0.293218 0.210385 0.211008 11.00000 0.07836
C3 1 0.289106 0.177593 0.089069 11.00000 0.03139
F4 4 0.245199 0.163188 0.103664 11.00000 0.04933
F5 4 0.316760 0.151486 0.128653 11.00000 0.16627
F6 4 0.296258 0.165201 0.025781 11.00000 0.02894
C4 1 0.348033 0.235551 0.052489 11.00000 0.08119
F7 4 0.379466 0.202121 0.034698 11.00000 0.05852
F8 4 0.374154 0.267440 0.085765 11.00000 0.07685
F9 4 0.335827 0.256126 -0.004928 11.00000 0.24582
RESI 0
RESI 19 CCF3
O1 3 0.515069 0.046753 0.115280 11.00000 -0.00100
C1 1 0.548829 0.070655 0.149944 11.00000 0.02863
C2 1 0.530382 0.118015 0.164591 11.00000 0.09405
F1 4 0.528566 0.147811 0.113830 11.00000 0.05429
F2 4 0.557276 0.134380 0.212893 11.00000 0.02942
F3 4 0.488803 0.113669 0.191037 11.00000 0.05170
C3 1 0.559983 0.044704 0.213395 11.00000 0.14146
F4 4 0.528258 0.050719 0.261667 11.00000 0.03377
F5 4 0.600366 0.060088 0.240201 11.00000 0.05254
F6 4 0.565089 -0.001466 0.206764 11.00000 0.09075
C4 1 0.591147 0.073673 0.106476 11.00000 -0.00100
F7 4 0.624482 0.097856 0.134955 11.00000 0.06984
F8 4 0.584168 0.087841 0.043948 11.00000 0.04347
F9 4 0.605762 0.028991 0.101456 11.00000 0.05152
RESI 0
RESI 20 CCF3
O1 3 0.542895 -0.017984 0.016866 11.00000 0.06471
C1 1 0.565960 -0.045449 -0.025498 11.00000 0.01945
C2 1 0.591609 -0.082033 0.014972 11.00000 0.04949
F1 4 0.563599 -0.117160 0.035013 11.00000 0.07532
F2 4 0.609984 -0.065174 0.071852 11.00000 0.05594
F3 4 0.625419 -0.102539 -0.019088 11.00000 0.02944
C3 1 0.533117 -0.070486 -0.071868 11.00000 0.03321
F4 4 0.495321 -0.079271 -0.037108 11.00000 0.11433
F5 4 0.547461 -0.108654 -0.104206 11.00000 0.00862
F6 4 0.522397 -0.039648 -0.119391 11.00000 0.06454
C4 1 0.599156 -0.017044 -0.066602 11.00000 0.05674
F7 4 0.576429 0.021219 -0.089188 11.00000 0.03984
F8 4 0.611930 -0.039224 -0.123854 11.00000 0.04105
F9 4 0.638937 -0.000728 -0.039464 11.00000 0.06734
RESI 0
RESI 21 CCF3
O1 3 0.017533 0.455180 0.388917 11.00000 0.04314
C1 1 0.050056 0.432762 0.348860 11.00000 0.02142
C2 1 0.095346 0.431505 0.385942 11.00000 0.02565
F1 4 0.086378 0.424940 0.452040 11.00000 0.03885
F2 4 0.120163 0.469862 0.382821 11.00000 0.01430
F3 4 0.121929 0.394974 0.368935 11.00000 0.04377
C3 1 0.055429 0.458353 0.283928 11.00000 0.02554
F4 4 0.060084 0.503967 0.297685 11.00000 0.00695
F5 4 0.019868 0.455925 0.240846 11.00000 0.09537
F6 4 0.093501 0.447371 0.248395 11.00000 0.06776
C4 1 0.031930 0.384440 0.336942 11.00000 -0.00100
F7 4 0.053586 0.359383 0.289531 11.00000 0.04615
F8 4 -0.013710 0.380813 0.322185 11.00000 0.02723
F9 4 0.037112 0.361490 0.395014 11.00000 0.04704
RESI 0
RESI 22 CCF3
O1 3 0.046188 0.515214 0.480176 11.00000 0.00067
C1 1 0.070085 0.544479 0.524261 11.00000 -0.00100
C2 1 0.033361 0.567581 0.566354 11.00000 0.02479
F1 4 -0.003551 0.584282 0.534914 11.00000 0.00112
F2 4 0.056182 0.603719 0.592316 11.00000 0.08711
F3 4 0.018020 0.542390 0.618140 11.00000 0.01346
C3 1 0.100972 0.515703 0.567364 11.00000 0.00486
F4 4 0.085013 0.475805 0.592971 11.00000 0.05003
F5 4 0.118960 0.540439 0.618735 11.00000 0.05798
F6 4 0.138060 0.504779 0.529427 11.00000 0.05549
C4 1 0.096466 0.578773 0.483659 11.00000 0.00673
F7 4 0.127023 0.605586 0.517542 11.00000 0.09742
F8 4 0.066947 0.608404 0.453559 11.00000 0.04197
F9 4 0.119988 0.557990 0.435209 11.00000 0.03517
RESI 0
REM #####
REM #####
RESI 23 CCF3
O1 3 0.015068 0.049360 0.040257 11.00000 0.04735
C1 1 0.045401 0.065310 0.094169 11.00000 0.13419
C2 1 0.025917 0.043633 0.155500 11.00000 0.06829
F1 4 -0.016540 0.025559 0.168410 10.50000 0.06558
F2 4 0.034821 0.073981 0.203858 11.00000 0.18810
F3 4 0.056124 0.008627 0.160442 11.00000 0.17639
C3 1 0.092187 0.048100 0.075123 11.00000 0.23724
F4 4 0.103659 0.062455 0.011988 11.00000 0.12856
F5 4 0.099567 0.001585 0.074092 11.00000 0.08423
F6 4 0.125709 0.065616 0.114831 11.00000 0.38876
C4 1 0.041270 0.116532 0.092939 11.00000 0.19692
F7 4 0.028187 0.141719 0.146119 11.00000 0.55736
F8 4 0.022243 0.137256 0.038558 11.00000 0.23369
F9 4 0.086916 0.120639 0.087061 11.00000 0.17403
RESI 0
RESI 24 CCF3
RESI 0
RESI 24 CCF3
O1 3 0.474683 0.462832 0.054701 11.00000 0.03801
C1 1 0.448727 0.441794 0.097856 11.00000 0.07300
C2 1 0.405072 0.469230 0.110953 11.00000 0.07669
F3 4 0.376648 0.436704 0.087461 11.00000 0.09649
F1 4 0.399392 0.507798 0.076512 11.00000 0.23398
F2 4 0.393366 0.475796 0.175350 11.00000 0.09847
C3 1 0.438732 0.392643 0.085050 11.00000 0.11401
F4 4 0.422011 0.369713 0.138491 11.00000 0.02877
F5 4 0.480688 0.374185 0.071227 11.00000 0.17142
F6 4 0.411363 0.381280 0.033541 11.00000 0.05214
RESI 0
C4 1 0.473688 0.455435 0.176274 11.00000 0.06481
F7 4 0.447611 0.497116 0.155641 11.00000 0.15779
F8 4 0.512058 0.483736 0.179413 11.00000 0.11149
F9 4 0.450160 0.431226 0.213523 11.00000 0.06150
RESI 0
REM #####
RESI 25 CCF3
O1 3 0.045220 0.022850 0.543596 11.00000 0.02109
C1 1 0.074889 0.062129 0.547637 11.00000 0.14993
C2 1 0.092636 0.064145 0.617625 11.00000 0.12398
F1 4 0.061139 0.063795 0.666709 11.00000 0.09494
F2 4 0.117697 0.102760 0.623978 11.00000 0.11164
F3 4 0.121281 0.028305 0.629395 11.00000 0.25987
C3 1 0.046368 0.103588 0.529595 11.00000 0.19995
F4 4 0.069043 0.144610 0.537470 11.00000 0.14313
F5 4 0.011215 0.104998 0.573913 11.00000 0.22409
F6 4 0.025908 0.107340 0.468183 11.00000 0.26094
C4 1 0.113283 0.054472 0.498336 11.00000 0.27417
RESI 0
RESI 26 CCF3
O1 3 0.503781 0.457403 0.443513 11.00000 0.06136
C1 1 0.531441 0.420900 0.416775 11.00000 0.05717
C2 1 0.579550 0.439419 0.415050 11.00000 0.14551
F1 4 0.602765 0.464868 0.460172 11.00000 0.39938
F2 4 0.579220 0.464321 0.357539 11.00000 0.34563
F3 4 0.603948 0.401641 0.402633 11.00000 0.08679
C3 1 0.513741 0.410716 0.348151 11.00000 0.11188
F4 4 0.469100 0.402568 0.352948 11.00000 0.05711
F5 4 0.536753 0.371148 0.341910 11.00000 0.19067
F6 4 0.524642 0.439768 0.301251 11.00000 0.22177
C4 1 0.525046 0.380216 0.461272 11.00000 0.08245
F7 4 0.555062 0.347694 0.480756 11.00000 0.13436
F8 4 0.491730 0.357014 0.425913 11.00000 0.10409
RESI 0
HKLF 4
REM P-4 in P-4
REM R1 = 0.1746 for 21186 Fo > 4sig(Fo) and 0.1800 for all 22304 data
REM 1206 parameters refined using 21489 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 2.442, deepest hole -1.616, 1-sigma level 0.289
Q1 1 0.2380 0.4922 0.7642 11.00000 0.05 2.44
Q2 1 0.2634 0.0443 -0.1817 11.00000 0.05 2.22
Q3 1 0.2382 0.5418 0.6803 11.00000 0.05 2.11
Q4 1 0.0104 0.2604 0.2707 11.00000 0.05 1.97
Q5 1 0.2194 0.5583 0.6226 11.00000 0.05 1.93
Q6 1 0.2726 0.5061 -0.2061 11.00000 0.05 1.90
Q7 1 0.2782 0.0601 -0.1277 11.00000 0.05 1.89
Q8 1 -0.0027 0.2770 0.2072 11.00000 0.05 1.86
Q9 1 0.2316 0.0063 0.7096 11.00000 0.05 1.81
Q10 1 0.2178 0.5047 0.7002 11.00000 0.05 1.77
Q11 1 0.1074 -0.0112 0.6541 11.00000 0.05 1.57
Q12 1 -0.0476 0.2161 0.2081 11.00000 0.05 1.54
Q13 1 0.5440 0.4135 0.0929 11.00000 0.05 1.53
Q14 1 0.4963 0.3461 0.0713 11.00000 0.05 1.47
Q15 1 0.1523 0.1526 -0.0045 11.00000 0.05 1.44
Q16 1 0.4573 0.2971 0.2384 11.00000 0.05 1.43
Q17 1 0.4472 0.2803 0.3015 11.00000 0.05 1.43
Q18 1 0.2044 0.0400 0.7338 11.00000 0.05 1.42
Q19 1 0.1626 0.0034 0.5709 11.00000 0.05 1.39
Q20 1 0.1699 0.1602 0.0338 11.00000 0.05 1.37
Q21 1 -0.0327 0.2009 0.2281 11.00000 0.05 1.35
Q22 1 0.0724 0.1147 0.6194 11.00000 0.05 1.33
Q23 1 0.5148 0.3924 0.1465 11.00000 0.05 1.29
Q24 1 0.5683 0.3699 0.3862 11.00000 0.05 1.24
Q25 1 0.5120 0.3700 0.1727 11.00000 0.05 1.17
Q26 1 0.1009 0.0782 0.5862 11.00000 0.05 1.09
Q27 1 0.4219 0.5498 0.0485 11.00000 0.05 1.09
Q28 1 0.3818 0.5216 0.0484 11.00000 0.05 1.09
Q29 1 -0.0017 0.1311 0.4274 11.00000 0.05 1.08
Q30 1 0.4450 0.4221 0.4220 11.00000 0.05 1.08
Q31 1 0.6193 0.4433 0.3467 11.00000 0.05 1.08
Q32 1 0.0805 0.0636 -0.0725 11.00000 0.05 1.08
Q33 1 0.4466 0.3663 0.2123 11.00000 0.05 1.08
Q34 1 0.3290 0.3061 -0.1100 11.00000 0.05 1.07
Q35 1 0.0253 0.0903 0.4024 11.00000 0.05 1.07
Q36 1 0.1099 0.1922 -0.0218 11.00000 0.05 1.06
Q37 1 0.4276 0.3524 0.0033 11.00000 0.05 1.06
Q38 1 0.1734 0.1425 -0.1080 11.00000 0.05 1.06
Q39 1 0.1487 0.6849 0.1142 11.00000 0.05 1.05
Q40 1 0.5528 0.3445 0.3544 11.00000 0.05 1.04
Q41 1 0.0221 0.2985 0.1317 11.00000 0.05 1.03
Q42 1 0.0932 0.2015 -0.0622 11.00000 0.05 1.03
Q43 1 0.0668 0.1447 0.1353 11.00000 0.05 1.02
Q44 1 0.4221 0.4266 -0.0413 11.00000 0.05 1.00
Q45 1 0.1390 0.6773 0.1528 11.00000 0.05 1.00
Q46 1 0.3083 0.1697 -0.1159 11.00000 0.05 0.99
Q47 1 0.0481 0.0828 0.4073 11.00000 0.05 0.99
Q48 1 0.1030 0.2131 -0.1064 11.00000 0.05 0.98
Q49 1 0.1010 0.2119 -0.0766 11.00000 0.05 0.98
Q50 1 0.0807 0.0382 0.4433 11.00000 0.05 0.97
Q51 1 0.1365 0.1955 -0.0880 11.00000 0.05 0.97
Q52 1 0.1890 -0.0043 0.7247 11.00000 0.05 0.96
Q53 1 0.1405 0.0617 0.7109 11.00000 0.05 0.95
Q54 1 0.3626 0.3319 0.3977 11.00000 0.05 0.94
Q55 1 0.0724 0.2021 0.2471 11.00000 0.05 0.93
Q56 1 0.0419 0.4612 0.1861 11.00000 0.05 0.93
Q57 1 0.4247 0.5233 0.0988 11.00000 0.05 0.93
Q58 1 -0.0246 0.0785 0.6081 11.00000 0.05 0.93
Q59 1 -0.0216 0.2013 0.1170 11.00000 0.05 0.93
Q60 1 0.0282 0.0021 0.5598 11.00000 0.05 0.92
Q61 1 0.2697 0.5202 0.0182 11.00000 0.05 0.92
Q62 1 0.1087 0.2191 -0.1188 11.00000 0.05 0.92
Q63 1 0.4355 0.6331 0.1775 11.00000 0.05 0.92
Q64 1 0.3539 0.3598 0.4285 11.00000 0.05 0.92
Q65 1 0.2842 0.1451 0.1735 11.00000 0.05 0.92
Q66 1 0.3035 0.3872 0.4833 11.00000 0.05 0.91
Q67 1 0.2017 0.4828 0.6456 11.00000 0.05 0.91
Q68 1 0.2493 0.5612 -0.0401 11.00000 0.05 0.91
Q69 1 0.2311 0.2170 -0.0098 11.00000 0.05 0.91
Q70 1 0.4825 0.3651 0.0261 11.00000 0.05 0.90
Q71 1 0.2593 0.2177 0.4410 11.00000 0.05 0.90
Q72 1 0.3527 0.1498 0.3725 11.00000 0.05 0.90
Q73 1 0.1414 -0.1245 0.0978 11.00000 0.05 0.90
Q74 1 0.2576 0.5217 0.4904 11.00000 0.05 0.90
Q75 1 0.0172 0.0069 0.6913 11.00000 0.05 0.89
Q76 1 0.2737 0.0778 0.0879 11.00000 0.05 0.89
Q77 1 0.1887 0.4071 0.3186 11.00000 0.05 0.89
Q78 1 0.4817 0.4806 0.3316 11.00000 0.05 0.89
Q79 1 0.1625 0.1586 0.4807 11.00000 0.05 0.89
Q80 1 0.0407 0.3715 0.2728 11.00000 0.05 0.89
Q81 1 0.5050 0.3183 0.2306 11.00000 0.05 0.89
Q82 1 0.1399 0.5555 0.6638 11.00000 0.05 0.89
Q83 1 0.4281 0.5771 0.1557 11.00000 0.05 0.89
Q84 1 0.2420 0.4934 0.6209 11.00000 0.05 0.88
Q85 1 0.4523 0.2364 0.2721 11.00000 0.05 0.88
Q86 1 0.5455 0.3904 0.0390 11.00000 0.05 0.88
Q87 1 0.4664 0.2884 0.1342 11.00000 0.05 0.88
Q88 1 0.1402 0.3886 0.6714 11.00000 0.05 0.88
Q89 1 0.2298 0.0021 0.4777 11.00000 0.05 0.88
Q90 1 0.3836 0.4307 0.1205 11.00000 0.05 0.88
Q91 1 0.2282 0.1091 0.7234 11.00000 0.05 0.88
Q92 1 -0.0588 0.0606 0.1152 11.00000 0.05 0.88
Q93 1 0.2418 0.5450 0.5596 11.00000 0.05 0.88
Q94 1 0.0819 0.1858 -0.1138 11.00000 0.05 0.87
Q95 1 0.3213 0.1708 0.4467 11.00000 0.05 0.87
Q96 1 0.2607 0.6397 0.2675 11.00000 0.05 0.87
Q97 1 0.2244 0.5160 0.6334 11.00000 0.05 0.87
Q98 1 0.0402 0.2927 0.1519 11.00000 0.05 0.87
Q99 1 0.2817 0.0026 0.5781 11.00000 0.05 0.87
Q100 1 0.0603 0.1409 0.3297 11.00000 0.05 0.87
ShelXFile-21/tests/resources/2240189-written.res 0000664 0000000 0000000 00000005542 14761331470 0021347 0 ustar 00root root 0000000 0000000 TITL
2240189.res
created by SHELXL-2018/3 at 11:49:50 on 01-Oct-2022
CELL 0.71073 16.19300 16.19300 11.24210 90.00000 90.00000 120.00000
ZERR 6 0.00150 0.00150 0.00110 0.00000 0.00000 0.00000
LATT 3
SYMM -Y, X-Y, Z
SYMM Y, X, -Z+0.50000
SYMM -X+Y, -X, Z
SYMM -X, -X+Y, -Z+0.50000
SYMM X-Y, -Y, -Z+0.50000
SFAC Fe Cl O H
UNIT 6 18 126 108
OMIT -3 55
L.S. 0
REM ACTA
BOND
LIST 4
FMAP 2
PLAN 5
EADP O3 O3'
EADP O2 O2'
EADP Cl1 Cl1'
HTAB
HTAB O1 Cl1
EQIV $1 -x+2/3, -x+y+1/3, -z+5/6
HTAB O1 O2_$1
HTAB O1 O2'_$1
HTAB O1 O3'
EQIV $2 -x+1/3, -y+2/3, -z+2/3
HTAB O1 O4_$2
HTAB O4 O2
EQIV $3 y+1/3, -x+y+2/3, -z+2/3
HTAB O4 O3_$3
HTAB O4 O2'
HTAB O4 O3'_$3
WGHT 0.0269 23.913403
FVAR 0.31437 0.77327
MOLE 1
FE1 1 0.000000 0.000000 0.500000 10.16667 0.01569 0.01569 =
0.02514 0.00000 0.00000 0.00785
O1 3 0.074199 0.116656 0.399075 11.00000 0.01652 0.01952 =
0.03410 0.00449 -0.00042 0.00501
O4 3 0.333333 0.478579 0.416667 10.50000 0.02692 0.01636 =
0.03441 0.00511 0.01022 0.01346
PART 1
CL1 2 0.333333 0.254007 0.416667 20.50000 0.02206 0.01370 =
0.06587 -0.00899 -0.01798 0.01103
O2 3 0.413419 0.343751 0.380790 21.00000 0.01796 0.03808 =
0.05101 0.00982 -0.00271 0.01744
O3 3 0.306966 0.191395 0.310987 21.00000 0.04471 0.03449 =
0.06675 -0.02761 -0.00549 0.02098
PART 2
CL1' 2 0.333333 0.254237 0.416667 -20.50000 0.02206 0.01370 =
0.06587 -0.00899 -0.01798 0.01103
O2' 3 0.394563 0.349869 0.352747 -21.00000 0.01796 0.03808 =
0.05101 0.00982 -0.00271 0.01744
O3' 3 0.269901 0.171645 0.360231 -21.00000 0.04471 0.03449 =
0.06675 -0.02761 -0.00549 0.02098
PART 0
H1A 4 0.129294 0.158128 0.416868 11.00000 0.04654
H1B 4 0.047888 0.137812 0.357196 11.00000 0.05102
H4 4 0.375050 0.468374 0.388184 11.00000 0.05447
HKLF 4
REM
REM wR2 = 0.0916, GooF = S = 1.113, Restrained GooF = 1.113 for all data
REM R1 = 0.0413 for 640 Fo > 4sig(Fo) and 0.0423 for all 658 data
REM 60 parameters refined using 0 restraints
END
WGHT 0.0275 23.0848
REM Instructions for potential hydrogen bonds
HTAB O1 Cl1
HTAB O1 O2_$1
HTAB O1 O2'_$1
HTAB O1 O3'
HTAB O1 O4_$2
HTAB O4 O2
HTAB O4 O3_$3
HTAB O4 O2'
HTAB O4 O3'_$3
REM Highest difference peak 0.644, deepest hole -0.800, 1-sigma level 0.081
Q1 1 0.4067 0.3024 0.3472 11.00000 0.04 0.64
Q2 1 0.3005 0.2585 0.4504 11.00000 0.04 0.45
Q3 1 0.4027 0.3426 0.4328 11.00000 0.04 0.43
Q4 1 0.3150 0.2321 0.2975 11.00000 0.04 0.32
Q5 1 0.3297 0.1963 0.3662 11.00000 0.04 0.31
ShelXFile-21/tests/resources/2240189.hkl 0000664 0000000 0000000 00000062315 14761331470 0017643 0 ustar 00root root 0000000 0000000 -1 2 0 86.70 2.86 0
0 3 0 8056.02 17.79 0
-2 4 0 2053.83 9.20 0
-1 5 0 288.96 3.29 0
-3 6 0 1754.35 7.01 0
0 6 0 63.59 1.73 0
-2 7 0 2420.59 7.54 0
-4 8 0 1538.89 5.80 0
-1 8 0 550.15 3.51 0
-3 9 0 83.23 1.79 0
0 9 0 989.11 4.31 0
-5 10 0 6855.79 10.48 0
-2 10 0 554.04 3.35 0
-4 11 0 3635.59 7.88 0
-1 11 0 272.54 2.41 0
-6 12 0 428.93 2.90 0
-3 12 0 794.94 3.69 0
0 12 0 3279.47 6.97 0
-5 13 0 727.93 3.54 0
-2 13 0 32.55 1.40 0
-7 14 0 945.00 3.97 0
-4 14 0 175.26 2.02 0
-1 14 0 108.63 1.73 0
-6 15 0 135.42 1.83 0
-3 15 0 1468.55 4.65 0
0 15 0 1766.19 5.07 0
-8 16 0 38.13 1.42 0
-5 16 0 106.66 1.73 0
-2 16 0 132.99 1.81 0
-7 17 0 1077.00 4.14 0
-4 17 0 72.29 1.59 0
-1 17 0 257.76 2.26 0
-9 18 0 217.46 2.16 0
-6 18 0 13.36 1.29 0
-3 18 0 97.91 1.67 0
0 18 0 3.85 1.37 0
-8 19 0 74.38 1.62 0
-5 19 0 821.61 3.65 0
-2 19 0 582.52 3.11 0
-10 20 0 601.85 3.26 0
-7 20 0 121.09 1.87 0
-4 20 0 50.47 1.64 0
-9 21 0 157.74 2.09 0
-6 21 0 71.80 1.76 0
-11 22 0 75.13 1.88 0
-2 3 1 1797.15 9.18 0
-1 4 1 8015.19 15.60 0
-3 5 1 5.90 1.58 0
-5 6 1 1152.82 5.67 0
-2 6 1 3682.57 9.60 0
-4 7 1 2651.16 7.96 0
-1 7 1 6.43 1.25 0
-6 8 1 2.54 1.29 0
-3 8 1 139.50 2.08 0
-8 9 1 1865.97 6.01 0
-5 9 1 25.97 1.48 0
-2 9 1 110.63 1.81 0
-7 10 1 647.52 3.62 0
-4 10 1 754.75 3.87 0
-1 10 1 763.38 3.66 0
-9 11 1 237.33 2.41 0
-6 11 1 35.39 1.48 0
-3 11 1 661.13 3.50 0
-11 12 1 674.38 3.45 0
-8 12 1 242.64 2.33 0
-5 12 1 169.32 2.08 0
-2 12 1 10.50 1.33 0
-10 13 1 273.32 2.39 0
-7 13 1 12.92 1.41 0
-4 13 1 2443.65 6.20 0
-1 13 1 16.58 1.25 0
-12 14 1 35.83 1.42 0
-9 14 1 30.74 1.33 0
-6 14 1 979.37 4.06 0
-3 14 1 867.67 3.68 0
-14 15 1 34.95 1.40 0
-11 15 1 81.32 1.62 0
-8 15 1 181.13 1.99 0
-5 15 1 25.53 1.30 0
-2 15 1 15.33 1.27 0
-13 16 1 274.39 2.31 0
-10 16 1 201.33 2.03 0
-7 16 1 173.13 2.00 0
-4 16 1 22.66 1.34 0
-1 16 1 499.11 2.84 0
-15 17 1 32.38 1.42 0
-12 17 1 3.92 1.17 0
-9 17 1 74.53 1.60 0
-6 17 1 2.38 1.19 0
-3 17 1 12.12 1.25 0
-17 18 1 1.04 1.35 0
-14 18 1 685.11 3.25 0
-11 18 1 399.83 2.67 0
-8 18 1 48.98 1.49 0
-5 18 1 43.92 1.44 0
-2 18 1 34.65 1.43 0
-16 19 1 3.32 1.36 0
-13 19 1 310.78 2.41 0
-10 19 1 28.71 1.45 0
-7 19 1 62.39 1.58 0
-4 19 1 167.52 2.04 0
-1 19 1 131.71 1.93 0
-18 20 1 48.37 1.71 0
-15 20 1 1.14 1.32 0
-12 20 1 9.92 1.41 0
-9 20 1 548.13 3.13 0
-6 20 1 156.29 2.05 0
-3 20 1 43.67 1.63 0
-14 21 1 10.23 1.42 0
-11 21 1 203.10 2.25 0
-8 21 1 257.08 2.46 0
-5 21 1 6.38 1.52 0
-13 22 1 18.02 1.60 0
-10 22 1 8.47 1.65 0
0 1 2 6155.78 14.27 0
-2 2 2 435.14 4.13 0
-1 3 2 4506.75 11.07 0
0 4 2 362.22 3.17 0
-5 5 2 261.56 2.98 0
-2 5 2 1617.61 6.41 0
-4 6 2 3173.98 8.37 0
-1 6 2 674.79 3.83 0
-6 7 2 3069.89 8.48 0
-3 7 2 4707.95 9.47 0
0 7 2 603.21 3.32 0
-8 8 2 5969.72 9.35 0
-5 8 2 1988.38 6.26 0
-2 8 2 378.58 2.85 0
-7 9 2 263.77 2.67 0
-4 9 2 98.65 1.87 0
-1 9 2 3566.92 7.46 0
-9 10 2 5.66 1.34 0
-6 10 2 1601.24 5.31 0
-3 10 2 272.13 2.46 0
0 10 2 909.05 3.75 0
-11 11 2 171.43 2.08 0
-8 11 2 1681.15 5.38 0
-5 11 2 1155.71 4.63 0
-2 11 2 2489.80 6.20 0
-10 12 2 123.96 1.93 0
-7 12 2 81.53 1.71 0
-4 12 2 1730.89 5.35 0
-1 12 2 2011.04 5.29 0
-12 13 2 279.53 2.39 0
-9 13 2 1258.53 4.45 0
-6 13 2 1101.49 4.35 0
-3 13 2 403.35 2.69 0
0 13 2 704.78 3.14 0
-14 14 2 212.68 2.15 0
-11 14 2 605.07 3.22 0
-8 14 2 1206.86 4.40 0
-5 14 2 85.90 1.68 0
-2 14 2 17.16 1.22 0
-13 15 2 207.10 2.14 0
-10 15 2 99.85 1.68 0
-7 15 2 208.42 2.10 0
-4 15 2 931.85 3.86 0
-1 15 2 200.10 1.97 0
-15 16 2 684.93 3.53 0
-12 16 2 989.89 3.87 0
-9 16 2 497.35 2.94 0
-6 16 2 119.28 1.82 0
-3 16 2 670.95 3.27 0
0 16 2 82.67 1.54 0
-17 17 2 147.53 1.97 0
-14 17 2 69.72 1.57 0
-11 17 2 134.66 1.71 0
-8 17 2 21.28 1.32 0
-5 17 2 483.43 2.91 0
-2 17 2 6.75 1.21 0
-16 18 2 574.95 3.07 0
-13 18 2 550.38 2.83 0
-10 18 2 639.82 3.00 0
-7 18 2 626.89 3.28 0
-4 18 2 304.39 2.45 0
-1 18 2 192.31 2.09 0
-18 19 2 294.71 2.59 0
-15 19 2 183.31 1.99 0
-12 19 2 3.27 1.19 0
-9 19 2 9.85 1.27 0
-6 19 2 525.78 3.07 0
-3 19 2 300.00 2.45 0
0 19 2 33.38 1.64 0
-17 20 2 6.97 1.42 0
-14 20 2 310.45 2.32 0
-11 20 2 269.67 2.20 0
-8 20 2 113.96 1.90 0
-5 20 2 50.79 1.62 0
-16 21 2 40.29 1.59 0
-13 21 2 335.38 2.46 0
-10 21 2 228.49 2.18 0
-7 21 2 58.26 1.78 0
-1 2 3 8681.70 13.82 0
-2 4 3 257.24 2.69 0
-4 5 3 47.73 1.64 0
-1 5 3 676.73 3.88 0
-3 6 3 146.93 1.99 0
-5 7 3 1723.71 5.39 0
-2 7 3 253.74 2.36 0
-7 8 3 15.58 1.43 0
-4 8 3 1494.30 4.97 0
-1 8 3 509.43 2.97 0
-6 9 3 351.78 2.55 0
-3 9 3 1627.14 5.47 0
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-1 5 15 2.05 1.36 0 ShelXFile-21/tests/resources/2240189.res 0000664 0000000 0000000 00000005526 14761331470 0017657 0 ustar 00root root 0000000 0000000 TITL
2240189.res
created by SHELXL-2018/3 at 11:49:50 on 01-Oct-2022
CELL 0.71073 16.19300 16.19300 11.24210 90.00000 90.00000 120.00000
ZERR 6 0.00150 0.00150 0.00110 0.00000 0.00000 0.00000
LATT 3
SYMM -Y, X-Y, Z
SYMM Y, X, -Z+ 0.50000
SYMM -X+Y, -X, Z
SYMM -X, -X+Y, -Z+ 0.50000
SYMM X-Y, -Y, -Z+ 0.50000
SFAC Fe Cl O H
UNIT 6 18 126 108
OMIT -3 55
L.S. 0
REM ACTA
BOND
LIST 4
FMAP 2
PLAN 5
EADP O3 O3'
EADP O2 O2'
EADP Cl1 Cl1'
HTAB
HTAB O1 Cl1
EQIV $1 -x+2/3, -x+y+1/3, -z+5/6
HTAB O1 O2_$1
HTAB O1 O2'_$1
HTAB O1 O3'
EQIV $2 -x+1/3, -y+2/3, -z+2/3
HTAB O1 O4_$2
HTAB O4 O2
EQIV $3 y+1/3, -x+y+2/3, -z+2/3
HTAB O4 O3_$3
HTAB O4 O2'
HTAB O4 O3'_$3
WGHT 0.026900 23.913403
FVAR 0.31437 0.77327
MOLE 1
FE1 1 0.000000 0.000000 0.500000 10.16667 0.01569 0.01569 =
0.02514 0.00000 0.00000 0.00785
O1 3 0.074199 0.116656 0.399075 11.00000 0.01652 0.01952 =
0.03410 0.00449 -0.00042 0.00501
O4 3 0.333333 0.478579 0.416667 10.50000 0.02692 0.01636 =
0.03441 0.00511 0.01022 0.01346
PART 1
CL1 2 0.333333 0.254007 0.416667 20.50000 0.02206 0.01370 =
0.06587 -0.00899 -0.01798 0.01103
O2 3 0.413419 0.343751 0.380790 21.00000 0.01796 0.03808 =
0.05101 0.00982 -0.00271 0.01744
O3 3 0.306966 0.191395 0.310987 21.00000 0.04471 0.03449 =
0.06675 -0.02761 -0.00549 0.02098
PART 2
CL1' 2 0.333333 0.254237 0.416667 -20.50000 0.02206 0.01370 =
0.06587 -0.00899 -0.01798 0.01103
O2' 3 0.394563 0.349869 0.352747 -21.00000 0.01796 0.03808 =
0.05101 0.00982 -0.00271 0.01744
O3' 3 0.269901 0.171645 0.360231 -21.00000 0.04471 0.03449 =
0.06675 -0.02761 -0.00549 0.02098
PART 0
H1A 4 0.129294 0.158128 0.416868 11.00000 0.04654
H1B 4 0.047888 0.137812 0.357196 11.00000 0.05102
H4 4 0.375050 0.468374 0.388184 11.00000 0.05447
HKLF 4
REM
REM wR2 = 0.0916, GooF = S = 1.113, Restrained GooF = 1.113 for all data
REM R1 = 0.0413 for 640 Fo > 4sig(Fo) and 0.0423 for all 658 data
REM 60 parameters refined using 0 restraints
END
WGHT 0.0275 23.0848
REM Instructions for potential hydrogen bonds
HTAB O1 Cl1
HTAB O1 O2_$1
HTAB O1 O2'_$1
HTAB O1 O3'
HTAB O1 O4_$2
HTAB O4 O2
HTAB O4 O3_$3
HTAB O4 O2'
HTAB O4 O3'_$3
REM Highest difference peak 0.644, deepest hole -0.800, 1-sigma level 0.081
Q1 1 0.4067 0.3024 0.3472 11.00000 0.05 0.64
Q2 1 0.3005 0.2585 0.4504 11.00000 0.05 0.45
Q3 1 0.4027 0.3426 0.4328 11.00000 0.05 0.43
Q4 1 0.3150 0.2321 0.2975 11.00000 0.05 0.32
Q5 1 0.3297 0.1963 0.3662 11.00000 0.05 0.31
ShelXFile-21/tests/resources/2240189_EXPORTED.res 0000664 0000000 0000000 00000012466 14761331470 0021172 0 ustar 00root root 0000000 0000000 TITL ''@ 2240189.res
CELL 0.71073 16.193 16.193 11.2421 90 90 120
ZERR 6 0.00150 0.00150 0.00110 0.00000 0.00000 0.00000
LATT -1
SYMM -y, +x-y, +z
SYMM +y, +x, 1/2-z
SYMM -x+y, -x, +z
SYMM -x, -x+y, 1/2-z
SYMM +x-y, -y, 1/2-z
SYMM -x, -y, -z
SYMM +y, -x+y, -z
SYMM -y, -x, 1/2+z
SYMM +x-y, +x, -z
SYMM +x, +x-y, 1/2+z
SYMM -x+y, +y, 1/2+z
SYMM 2/3+x, 1/3+y, 1/3+z
SYMM 1/3+x, 2/3+y, 2/3+z
SYMM 2/3-y, 1/3+x-y, 1/3+z
SYMM 1/3-y, 2/3+x-y, 2/3+z
SYMM 2/3+y, 1/3+x, 5/6-z
SYMM 1/3+y, 2/3+x, 1/6-z
SYMM 2/3-x+y, 1/3-x, 1/3+z
SYMM 1/3-x+y, 2/3-x, 2/3+z
SYMM 2/3-x, 1/3-x+y, 5/6-z
SYMM 1/3-x, 2/3-x+y, 1/6-z
SYMM 2/3+x-y, 1/3-y, 5/6-z
SYMM 1/3+x-y, 2/3-y, 1/6-z
SYMM 2/3-x, 1/3-y, 1/3-z
SYMM 1/3-x, 2/3-y, 2/3-z
SYMM 2/3+y, 1/3-x+y, 1/3-z
SYMM 1/3+y, 2/3-x+y, 2/3-z
SYMM 2/3-y, 1/3-x, 5/6+z
SYMM 1/3-y, 2/3-x, 1/6+z
SYMM 2/3+x-y, 1/3+x, 1/3-z
SYMM 1/3+x-y, 2/3+x, 2/3-z
SYMM 2/3+x, 1/3+x-y, 5/6+z
SYMM 1/3+x, 2/3+x-y, 1/6+z
SYMM 2/3-x+y, 1/3+y, 5/6+z
SYMM 1/3-x+y, 2/3+y, 1/6+z
SFAC Fe Cl O H
UNIT 6.00012 18 126 108
REM ######################################################
REM This file exported by ShelXle is for information or
REM visualiztion purposes only. You may run into trouble
REM if you try to refine it against data.
REM DISABLE_REFINE
REM ######################################################
FVAR 1.00 0.31437 0.77327
FE1 1 0.000000 0.000000 0.500000 10.16667 0.01569 0.01569 =
0.02514 0.00000 0.00000 0.00785
O1 3 0.074199 0.116656 0.399075 11.00000 0.01652 0.01952 =
0.03410 0.00449 -0.00042 0.00501
O4 3 0.333333 0.478579 0.416667 10.50000 0.02692 0.01636 =
0.03441 0.00511 0.01022 0.01346
PART 1
CL1 2 0.333333 0.254007 0.416667 20.50000 0.02206 0.01370 =
0.06587 -0.00899 -0.01798 0.01103
O2 3 0.413419 0.343751 0.380790 21.00000 0.01796 0.03808 =
0.05101 0.00982 -0.00271 0.01744
O3 3 0.306966 0.191395 0.310987 21.00000 0.04471 0.03449 =
0.06675 -0.02761 -0.00549 0.02098
PART 2
CL1' 2 0.333333 0.254237 0.416667 -20.50000 0.02206 0.01370 =
0.06587 -0.00899 -0.01798 0.01103
O2' 3 0.394563 0.349869 0.352747 -21.00000 0.01796 0.03808 =
0.05101 0.00982 -0.00271 0.01744
O3' 3 0.269901 0.171645 0.360231 -21.00000 0.04471 0.03449 =
0.06675 -0.02761 -0.00549 0.02098
PART 0
H1A 4 0.129294 0.158128 0.416868 11.00000 0.04654!x
H1B 4 0.047888 0.137812 0.357196 11.00000 0.05102!x
H4 4 0.375050 0.468374 0.388184 11.00000 0.05447!x
RESI -1 Q-Peak
Q1 1 0.259967 0.229033 0.486133 11.00000 0.05000 0.64
Q2 1 0.366167 0.291333 0.382933 11.00000 0.05000 0.45
Q3 1 0.402700 0.342600 0.432800 11.00000 0.05000 0.43
Q4 1 0.315000 0.232100 0.297500 11.00000 0.05000 0.32
Q5 1 0.329700 0.196300 0.366200 11.00000 0.05000 0.31
RESI 0
H4 4 0.291617 0.426657 0.445149 11.00000 0.05447!x
PART 2
O2' 3 0.272104 0.288639 0.480586 -21.00000 0.01796 0.02116 =
0.05101 -0.01253 -0.00271 0.00052
O3' 3 0.396766 0.235077 0.473102 -21.00000 0.04471 0.03724 =
0.06675 0.02212 -0.00549 0.02373
PART 1
O2 3 0.253248 0.263665 0.452543 21.00000 0.01796 0.02116 =
0.05101 -0.01253 -0.00271 0.00052
O3 3 0.359701 0.217762 0.522346 21.00000 0.04471 0.03724 =
0.06675 0.02212 -0.00549 0.02373
PART 0
O1 3 -0.116656 -0.042457 0.399075 11.00000 0.01952 0.02602 =
0.03410 -0.00491 -0.00449 0.01451
H1A 4 -0.158128 -0.028834 0.416868 11.00000 0.04654!x
H1B 4 -0.137812 -0.089924 0.357196 11.00000 0.05102!x
O1 3 0.042457 -0.074199 0.399075 11.00000 0.02602 0.01652 =
0.03410 0.00042 0.00491 0.01151
H1A 4 0.028834 -0.129294 0.416868 11.00000 0.04654!x
H1B 4 0.089924 -0.047888 0.357196 11.00000 0.05102!x
O1 3 -0.074199 -0.116656 0.600925 11.00000 0.01652 0.01952 =
0.03410 0.00449 -0.00042 0.00501
H1A 4 -0.129294 -0.158128 0.583132 11.00000 0.04654!x
H1B 4 -0.047888 -0.137812 0.642804 11.00000 0.05102!x
O1 3 0.116656 0.042457 0.600925 11.00000 0.01952 0.02602 =
0.03410 -0.00491 -0.00449 0.01451
H1A 4 0.158128 0.028834 0.583132 11.00000 0.04654!x
H1B 4 0.137812 0.089924 0.642804 11.00000 0.05102!x
O1 3 -0.042457 0.074199 0.600925 11.00000 0.02602 0.01652 =
0.03410 0.00042 0.00491 0.01151
H1A 4 -0.028834 0.129294 0.583132 11.00000 0.04654!x
H1B 4 -0.089924 0.047888 0.642804 11.00000 0.05102!x
EQIV $1 2/3-x, 1/3-x+y, 5/6-z
EQIV $2 2/3-x, 1/3-x+y, 5/6-z
EQIV $3 2/3-x, 1/3-x+y, 5/6-z
EQIV $4 -y, +x-y, +z
EQIV $5 -x+y, -x, +z
EQIV $6 -x, -y, 1-z
EQIV $7 +y, -x+y, 1-z
EQIV $8 +x-y, +x, 1-z
BIND O1 FE1
BIND O2_a CL1_a
BIND O3_a CL1_a
BIND O2'_b CL1'_b
BIND O3'_b CL1'_b
BIND H1A O1
BIND H1B O1
BIND H4 O4
BIND_$1 H4 O4
BIND_$2 O2'_b CL1'_b
BIND_$2 O3'_b CL1'_b
BIND_$3 O2_a CL1_a
BIND_$3 O3_a CL1_a
BIND_$4 O1 FE1
BIND_$4 H1A O1
BIND_$4 H1B O1
BIND_$5 O1 FE1
BIND_$5 H1A O1
BIND_$5 H1B O1
BIND_$6 O1 FE1
BIND_$6 H1A O1
BIND_$6 H1B O1
BIND_$7 O1 FE1
BIND_$7 H1A O1
BIND_$7 H1B O1
BIND_$8 O1 FE1
BIND_$8 H1A O1
BIND_$8 H1B O1
HKLF 0 !don't refine this
END
ShelXFile-21/tests/resources/I-43d.cif 0000664 0000000 0000000 00015005162 14761331470 0017560 0 ustar 00root root 0000000 0000000
data_I-43d
_audit_creation_method SHELXL-2012
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum
'C161 H219 Cl7 N15 Ni4 P12'
_chemical_formula_weight 3219.13
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P' 'P' 0.1023 0.0942
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl' 'Cl' 0.1484 0.1585
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Ni' 'Ni' 0.3393 1.1124
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system cubic
_space_group_IT_number 220
_space_group_name_H-M_alt 'I -4 3 d'
_space_group_name_Hall 'I -4bd 2c 3'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
_cell_length_a 25.480(6)
_cell_length_b 25.480(6)
_cell_length_c 25.480(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 16543(11)
_cell_formula_units_Z 4
_cell_measurement_temperature 100(2)
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description ?
_exptl_crystal_colour ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.292
_exptl_crystal_F_000 6804
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.200
_exptl_crystal_size_min 0.100
_exptl_absorpt_coefficient_mu 0.731
_shelx_estimated_absorpt_T_min 0.868
_shelx_estimated_absorpt_T_max 0.930
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details ?
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source ?
_diffrn_measurement_device_type ?
_diffrn_measurement_method ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 110704
_diffrn_reflns_av_unetI/netI 0.0182
_diffrn_reflns_av_R_equivalents 0.0797
_diffrn_reflns_limit_h_min -31
_diffrn_reflns_limit_h_max 31
_diffrn_reflns_limit_k_min -31
_diffrn_reflns_limit_k_max 31
_diffrn_reflns_limit_l_min -31
_diffrn_reflns_limit_l_max 31
_diffrn_reflns_theta_min 2.261
_diffrn_reflns_theta_max 26.057
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total 2743
_reflns_number_gt 2483
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.868
_reflns_Friedel_fraction_max 0.999
_reflns_Friedel_fraction_full 0.999
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution ?
_computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics ?
_computing_publication_material ?
_refine_special_details
;
?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+14.7117P]
where P=(Fo^2^+2Fc^2^)/3
;
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_abs_structure_details
;
Flack x determined using 1084 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack 0.006(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns 2743
_refine_ls_number_parameters 247
_refine_ls_number_restraints 194
_refine_ls_R_factor_all 0.0384
_refine_ls_R_factor_gt 0.0321
_refine_ls_wR_factor_ref 0.0860
_refine_ls_wR_factor_gt 0.0813
_refine_ls_goodness_of_fit_ref 1.095
_refine_ls_restrained_S_all 1.122
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.49686(2) 0.49686(2) 0.49686(2) 0.0353(2) Uani 1 3 d S T P . .
Cl1 Cl 0.44632(5) 0.44632(5) 0.44632(5) 0.0686(6) Uani 1 3 d S T P . .
P4 P 0.57266(4) 0.53749(4) 0.40872(4) 0.0437(3) Uani 1 1 d . . . . .
N1 N 0.55985(14) 0.53280(13) 0.46992(14) 0.0417(8) Uani 1 1 d . . . . .
C7 C 0.49582(16) 0.61363(14) 0.40161(17) 0.0423(9) Uani 1 1 d . . . . .
H7 H 0.4929 0.6096 0.4386 0.051 Uiso 1 1 calc R U . . .
C10 C 0.50310(19) 0.6243(2) 0.29363(19) 0.0592(12) Uani 1 1 d . . . . .
H10 H 0.5051 0.6278 0.2566 0.071 Uiso 1 1 calc R U . . .
C1 C 0.5984(2) 0.5984(2) 0.5984(2) 0.083(3) Uani 1 3 d S T P . .
H1A H 0.5858 0.5968 0.6347 0.124 Uiso 0.3333 1 calc R U P . .
H1B H 0.5968 0.6347 0.5858 0.124 Uiso 0.3333 1 calc R U P . .
H1C H 0.6347 0.5858 0.5968 0.124 Uiso 0.3333 1 calc R U P . .
C6 C 0.53139(15) 0.58303(14) 0.37315(16) 0.0391(8) Uani 1 1 d . . . . .
C9 C 0.46852(18) 0.6550(2) 0.3220(2) 0.0594(12) Uani 1 1 d . . . . .
H9 H 0.4471 0.6798 0.3044 0.071 Uiso 1 1 calc R U . . .
C8 C 0.46488(16) 0.64987(18) 0.3755(2) 0.0509(10) Uani 1 1 d . . . . .
H8 H 0.4411 0.6712 0.3946 0.061 Uiso 1 1 calc R U . . .
C2 C 0.56335(18) 0.56335(18) 0.56335(18) 0.0525(19) Uani 1 3 d S T P . .
C3 C 0.58012(18) 0.57313(17) 0.5061(2) 0.0527(11) Uani 1 1 d . . . . .
H3A H 0.5672 0.6080 0.4948 0.063 Uiso 1 1 calc R U . . .
H3B H 0.6189 0.5736 0.5041 0.063 Uiso 1 1 calc R U . . .
C4 C 0.63826(18) 0.5588(2) 0.3959(2) 0.0655(14) Uani 1 1 d . . . . .
H4A H 0.6418 0.5958 0.4056 0.098 Uiso 1 1 calc R U . . .
H4B H 0.6461 0.5545 0.3585 0.098 Uiso 1 1 calc R U . . .
H4C H 0.6629 0.5377 0.4167 0.098 Uiso 1 1 calc R U . . .
C5 C 0.5654(2) 0.47548(17) 0.37791(18) 0.0616(14) Uani 1 1 d . . . . .
H5A H 0.5892 0.4501 0.3943 0.092 Uiso 1 1 calc R U . . .
H5B H 0.5738 0.4787 0.3405 0.092 Uiso 1 1 calc R U . . .
H5C H 0.5291 0.4634 0.3819 0.092 Uiso 1 1 calc R U . . .
C11 C 0.53492(16) 0.58841(16) 0.31947(16) 0.0454(9) Uani 1 1 d . . . . .
H11 H 0.5591 0.5676 0.3002 0.054 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5000 0.2500 0.6250 0.0397(4) Uani 1 4 d S T P . .
C20 C 0.3362(8) 0.500(2) 0.2493(19) 0.086(4) Uani 0.25 1 d D U P A -1
C21 C 0.3688(10) 0.5018(16) 0.2027(17) 0.080(4) Uani 0.25 1 d D U P A -1
H21 H 0.3527 0.5077 0.1696 0.096 Uiso 0.25 1 calc R U P A -1
C22 C 0.4245(11) 0.4951(14) 0.2052(14) 0.088(7) Uani 0.25 1 d D U P A -1
H22 H 0.4438 0.4948 0.1733 0.105 Uiso 0.25 1 calc R U P A -1
C23 C 0.4527(9) 0.4887(9) 0.2538(13) 0.086(4) Uani 0.25 1 d D U P A -1
H23 H 0.4900 0.4887 0.2550 0.103 Uiso 0.25 1 calc R U P A -1
C24 C 0.4216(12) 0.4824(18) 0.3002(15) 0.106(9) Uani 0.25 1 d D U P A -1
H24 H 0.4373 0.4730 0.3327 0.127 Uiso 0.25 1 calc R U P A -1
C25 C 0.3663(11) 0.4907(17) 0.2961(17) 0.080(4) Uani 0.25 1 d D U P A -1
H25 H 0.3471 0.4901 0.3281 0.096 Uiso 0.25 1 calc R U P A -1
C26 C 0.2881(12) 0.509(2) 0.2503(19) 0.075(6) Uani 0.25 1 d D U P A -1
H26A H 0.2802 0.5331 0.2788 0.113 Uiso 0.25 1 calc R U P A -1
H26B H 0.2691 0.4756 0.2562 0.113 Uiso 0.25 1 calc R U P A -1
H26C H 0.2772 0.5239 0.2168 0.113 Uiso 0.25 1 calc R U P A -1
C30 C 0.3201(10) 0.4710(13) 0.3077(11) 0.109(9) Uani 0.25 1 d D U P B -2
H30 H 0.2989 0.4527 0.3323 0.131 Uiso 0.25 1 calc R U P B -2
C31 C 0.2944(10) 0.4884(13) 0.2556(11) 0.075(6) Uani 0.25 1 d D U P B -2
H31 H 0.2578 0.4852 0.2490 0.090 Uiso 0.25 1 calc R U P B -2
C32 C 0.3330(10) 0.5113(10) 0.2156(9) 0.083(7) Uani 0.25 1 d D U P B -2
H32 H 0.3193 0.5230 0.1830 0.100 Uiso 0.25 1 calc R U P B -2
C33 C 0.3929(10) 0.5166(14) 0.2249(12) 0.102(9) Uani 0.25 1 d D U P B -2
H33 H 0.4154 0.5320 0.1995 0.122 Uiso 0.25 1 calc R U P B -2
C34 C 0.4135(9) 0.4960(15) 0.2767(14) 0.103(9) Uani 0.25 1 d D U P B -2
H34 H 0.4503 0.4921 0.2809 0.123 Uiso 0.25 1 calc R U P B -2
C35 C 0.3775(11) 0.4811(13) 0.3225(11) 0.112(9) Uani 0.25 1 d D U P B -2
H35 H 0.3899 0.4784 0.3575 0.135 Uiso 0.25 1 calc R U P B -2
C40 C 0.3089(12) 0.4427(14) 0.4601(13) 0.103(10) Uani 0.25 1 d D U P C -3
C41 C 0.3267(12) 0.4055(9) 0.5005(10) 0.084(7) Uani 0.25 1 d D U P C -3
H40A H 0.3618 0.3925 0.4914 0.125 Uiso 0.25 1 calc R U P C -3
H40B H 0.3022 0.3759 0.5023 0.125 Uiso 0.25 1 calc R U P C -3
H40C H 0.3280 0.4232 0.5346 0.125 Uiso 0.25 1 calc R U P C -3
N42 N 0.3074(13) 0.4651(16) 0.4235(11) 0.163(13) Uani 0.25 1 d D U P C -3
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0353(2) 0.0353(2) 0.0353(2) 0.0026(2) 0.0026(2) 0.0026(2)
Cl1 0.0686(6) 0.0686(6) 0.0686(6) -0.0113(6) -0.0113(6) -0.0113(6)
P4 0.0459(6) 0.0369(5) 0.0482(6) 0.0111(4) 0.0143(5) 0.0091(4)
N1 0.0406(18) 0.0365(17) 0.0480(19) 0.0030(15) 0.0071(14) 0.0005(14)
C7 0.036(2) 0.0388(19) 0.052(2) 0.0078(16) 0.0092(18) -0.0004(17)
C10 0.041(2) 0.085(3) 0.052(2) 0.016(2) 0.003(2) 0.009(2)
C1 0.083(3) 0.083(3) 0.083(3) -0.021(3) -0.021(3) -0.021(3)
C6 0.0344(19) 0.0323(18) 0.051(2) 0.0052(16) 0.0048(17) -0.0014(15)
C9 0.038(2) 0.072(3) 0.068(3) 0.025(2) 0.005(2) 0.013(2)
C8 0.037(2) 0.048(2) 0.067(3) 0.015(2) 0.013(2) 0.0086(18)
C2 0.0525(19) 0.0525(19) 0.0525(19) -0.002(2) -0.002(2) -0.002(2)
C3 0.051(2) 0.044(2) 0.063(3) 0.002(2) 0.001(2) -0.0089(18)
C4 0.044(2) 0.083(4) 0.069(3) 0.036(3) 0.013(2) 0.019(2)
C5 0.100(4) 0.038(2) 0.047(2) 0.0060(19) 0.025(3) 0.019(2)
C11 0.039(2) 0.050(2) 0.047(2) 0.0050(18) 0.0046(17) -0.0010(18)
Cl2 0.0366(5) 0.0366(5) 0.0457(10) 0.000 0.000 0.000
C20 0.099(7) 0.067(9) 0.092(8) -0.023(10) 0.033(8) 0.010(10)
C21 0.092(7) 0.050(11) 0.098(9) -0.019(8) 0.038(8) 0.013(13)
C22 0.095(9) 0.061(18) 0.106(11) -0.014(16) 0.026(10) 0.031(15)
C23 0.099(7) 0.067(9) 0.092(8) -0.023(10) 0.033(8) 0.010(10)
C24 0.080(10) 0.13(3) 0.104(11) -0.03(2) 0.024(11) -0.043(17)
C25 0.092(7) 0.050(11) 0.098(9) -0.019(8) 0.038(8) 0.013(13)
C26 0.082(6) 0.098(19) 0.046(6) -0.023(10) 0.041(7) -0.001(12)
C30 0.096(12) 0.12(2) 0.114(16) 0.047(16) 0.029(11) 0.026(15)
C31 0.082(6) 0.098(19) 0.046(6) -0.023(10) 0.041(7) -0.001(12)
C32 0.115(14) 0.071(16) 0.064(12) -0.028(11) 0.050(12) -0.004(13)
C33 0.111(13) 0.07(2) 0.122(16) 0.022(15) 0.063(15) -0.022(17)
C34 0.104(16) 0.032(14) 0.17(2) 0.037(18) 0.033(14) 0.005(16)
C35 0.121(16) 0.10(2) 0.121(17) 0.056(17) -0.004(12) -0.003(18)
C40 0.084(17) 0.13(2) 0.092(18) 0.012(14) -0.015(14) -0.060(16)
C41 0.11(2) 0.054(13) 0.087(15) -0.033(10) 0.022(16) 0.008(13)
N42 0.11(2) 0.27(4) 0.103(19) 0.047(18) -0.027(18) 0.02(2)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.971(3) 9 ?
Ni1 N1 1.971(3) 5 ?
Ni1 N1 1.971(3) . ?
Ni1 Cl1 2.231(2) . ?
P4 N1 1.598(4) . ?
P4 C5 1.774(5) . ?
P4 C4 1.787(5) . ?
P4 C6 1.809(4) . ?
N1 C3 1.474(6) . ?
C7 C8 1.385(6) . ?
C7 C6 1.398(5) . ?
C7 H7 0.9500 . ?
C10 C9 1.382(7) . ?
C10 C11 1.389(6) . ?
C10 H10 0.9500 . ?
C1 C2 1.545(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 C11 1.377(6) . ?
C9 C8 1.371(7) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C2 C3 1.540(5) . ?
C2 C3 1.540(5) 9 ?
C2 C3 1.540(6) 5 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 H11 0.9500 . ?
C20 C26 1.25(3) . ?
C20 C25 1.44(2) . ?
C20 C21 1.45(2) . ?
C21 C22 1.43(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.44(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.43(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.43(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 C35 1.53(2) . ?
C30 C31 1.55(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.53(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.55(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.51(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.53(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C40 N42 1.09(2) . ?
C40 C41 1.47(2) . ?
C41 H40A 0.9800 . ?
C41 H40B 0.9800 . ?
C41 H40C 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N1 93.84(14) 9 5 ?
N1 Ni1 N1 93.84(14) 9 . ?
N1 Ni1 N1 93.84(14) 5 . ?
N1 Ni1 Cl1 122.50(10) 9 . ?
N1 Ni1 Cl1 122.50(10) 5 . ?
N1 Ni1 Cl1 122.50(10) . . ?
N1 P4 C5 110.1(2) . . ?
N1 P4 C4 113.0(2) . . ?
C5 P4 C4 106.7(3) . . ?
N1 P4 C6 114.72(18) . . ?
C5 P4 C6 106.8(2) . . ?
C4 P4 C6 104.92(19) . . ?
C3 N1 P4 119.1(3) . . ?
C3 N1 Ni1 113.0(3) . . ?
P4 N1 Ni1 122.7(2) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C6 C7 120.1(4) . . ?
C11 C6 P4 121.6(3) . . ?
C7 C6 P4 118.3(3) . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C3 C2 C3 111.8(3) . 9 ?
C3 C2 C3 111.8(3) . 5 ?
C3 C2 C3 111.8(3) 9 5 ?
C3 C2 C1 107.0(3) . . ?
C3 C2 C1 107.0(3) 9 . ?
C3 C2 C1 107.0(3) 5 . ?
N1 C3 C2 112.5(4) . . ?
N1 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N1 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
P4 C4 H4A 109.5 . . ?
P4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P4 C5 H5A 109.5 . . ?
P4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C11 C10 119.9(4) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C26 C20 C25 122(3) . . ?
C26 C20 C21 125(3) . . ?
C25 C20 C21 112.4(15) . . ?
C22 C21 C20 122(2) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 123(2) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 116.6(18) . . ?
C24 C23 H23 121.7 . . ?
C22 C23 H23 121.7 . . ?
C25 C24 C23 118(2) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C24 C25 C20 128(2) . . ?
C24 C25 H25 116.2 . . ?
C20 C25 H25 116.2 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C35 C30 C31 124.6(14) . . ?
C35 C30 H30 117.7 . . ?
C31 C30 H30 117.7 . . ?
C32 C31 C30 114.0(14) . . ?
C32 C31 H31 123.0 . . ?
C30 C31 H31 123.0 . . ?
C31 C32 C33 124.4(14) . . ?
C31 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
C34 C33 C32 116.4(14) . . ?
C34 C33 H33 121.8 . . ?
C32 C33 H33 121.8 . . ?
C33 C34 C35 122.8(15) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C30 C35 C34 115.3(15) . . ?
C30 C35 H35 122.4 . . ?
C34 C35 H35 122.4 . . ?
N42 C40 C41 161(4) . . ?
C40 C41 H40A 109.5 . . ?
C40 C41 H40B 109.5 . . ?
H40A C41 H40B 109.5 . . ?
C40 C41 H40C 109.5 . . ?
H40A C41 H40C 109.5 . . ?
H40B C41 H40C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 P4 N1 C3 159.3(4) . . . . ?
C4 P4 N1 C3 40.0(4) . . . . ?
C6 P4 N1 C3 -80.3(4) . . . . ?
C5 P4 N1 Ni1 -47.7(3) . . . . ?
C4 P4 N1 Ni1 -167.0(2) . . . . ?
C6 P4 N1 Ni1 72.7(3) . . . . ?
C8 C7 C6 C11 -1.0(6) . . . . ?
C8 C7 C6 P4 178.1(3) . . . . ?
N1 P4 C6 C11 -175.0(3) . . . . ?
C5 P4 C6 C11 -52.7(4) . . . . ?
C4 P4 C6 C11 60.4(4) . . . . ?
N1 P4 C6 C7 5.9(4) . . . . ?
C5 P4 C6 C7 128.2(3) . . . . ?
C4 P4 C6 C7 -118.7(4) . . . . ?
C11 C10 C9 C8 -0.8(8) . . . . ?
C10 C9 C8 C7 -0.2(8) . . . . ?
C6 C7 C8 C9 1.1(7) . . . . ?
P4 N1 C3 C2 178.9(2) . . . . ?
Ni1 N1 C3 C2 23.4(4) . . . . ?
C3 C2 C3 N1 48.2(6) 9 . . . ?
C3 C2 C3 N1 -78.0(5) 5 . . . ?
C1 C2 C3 N1 165.1(3) . . . . ?
C7 C6 C11 C10 0.0(6) . . . . ?
P4 C6 C11 C10 -179.1(3) . . . . ?
C9 C10 C11 C6 0.8(7) . . . . ?
C26 C20 C21 C22 175(4) . . . . ?
C25 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 C23 -3(2) . . . . ?
C21 C22 C23 C24 8(4) . . . . ?
C22 C23 C24 C25 -9(5) . . . . ?
C23 C24 C25 C20 7(6) . . . . ?
C26 C20 C25 C24 -177(5) . . . . ?
C21 C20 C25 C24 -2(5) . . . . ?
C35 C30 C31 C32 7(2) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C34 2(3) . . . . ?
C32 C33 C34 C35 -12(4) . . . . ?
C31 C30 C35 C34 -17(4) . . . . ?
C33 C34 C35 C30 19(4) . . . . ?
_refine_diff_density_max 0.207
_refine_diff_density_min -0.267
_refine_diff_density_rms 0.039
_shelxl_version_number 2012-6
_shelx_res_file
;
TITL I-43d in I-43d
CELL 0.71073 25.4805 25.4805 25.4805 90.000 90.000 90.000
ZERR 4.00 0.0057 0.0057 0.0057 0.000 0.000 0.000
LATT -2
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SYMM Z, X, Y
SYMM 0.5+Z, 0.5-X, -Y
SYMM 0.5-Z, -X, 0.5+Y
SYMM -Z, 0.5+X, 0.5-Y
SYMM Y, Z, X
SYMM -Y, 0.5+Z, 0.5-X
SYMM 0.5+Y, 0.5-Z, -X
SYMM 0.5-Y, -Z, 0.5+X
SYMM 0.25+Y, 0.25+X, 0.25+Z
SYMM 0.25-Y, 0.75-X, 0.75+Z
SYMM 0.75+Y, 0.25-X, 0.75-Z
SYMM 0.75-Y, 0.75+X, 0.25-Z
SYMM 0.25+X, 0.25+Z, 0.25+Y
SYMM 0.75-X, 0.75+Z, 0.25-Y
SYMM 0.25-X, 0.75-Z, 0.75+Y
SYMM 0.75+X, 0.25-Z, 0.75-Y
SYMM 0.25+Z, 0.25+Y, 0.25+X
SYMM 0.75+Z, 0.25-Y, 0.75-X
SYMM 0.75-Z, 0.75+Y, 0.25-X
SYMM 0.25-Z, 0.75-Y, 0.75+X
SFAC C H N P Cl Ni
UNIT 644 876 60 48 28 16
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 12
BOND $H
ACTA
CONF
HTAB
OMIT 1 1 2
OMIT -1 1 2
FMAP 2
PLAN 20
SIZE 0.100 0.200 0.200
TEMP -173
WGHT 0.041500 14.711700
FVAR 0.03537 0.23365 0.20533 0.26513
NI1 6 0.496858 0.496858 0.496858 10.33333 0.03532 0.03532 =
0.03532 0.00261 0.00261 0.00261
CL1 5 0.446318 0.446318 0.446318 10.33333 0.06864 0.06864 =
0.06864 -0.01130 -0.01130 -0.01130
P4 4 0.572660 0.537487 0.408722 11.00000 0.04593 0.03692 =
0.04818 0.01109 0.01429 0.00911
N1 3 0.559853 0.532798 0.469922 11.00000 0.04058 0.03647 =
0.04795 0.00296 0.00713 0.00050
C7 1 0.495821 0.613629 0.401612 11.00000 0.03621 0.03880 =
0.05179 0.00785 0.00921 -0.00039
AFIX 43
H7 2 0.492906 0.609592 0.438562 11.00000 -1.20000
AFIX 0
C10 1 0.503099 0.624321 0.293628 11.00000 0.04094 0.08465 =
0.05204 0.01643 0.00296 0.00943
AFIX 43
H10 2 0.505090 0.627804 0.256561 11.00000 -1.20000
AFIX 0
C1 1 0.598366 0.598366 0.598366 10.33333 0.08289 0.08289 =
0.08289 -0.02060 -0.02060 -0.02060
AFIX 137
H1A 2 0.585838 0.596770 0.634694 10.33333 -1.50000
H1B 2 0.596770 0.634694 0.585838 10.33333 -1.50000
H1C 2 0.634694 0.585838 0.596770 10.33333 -1.50000
AFIX 0
C6 1 0.531392 0.583026 0.373148 11.00000 0.03436 0.03233 =
0.05071 0.00517 0.00478 -0.00144
C9 1 0.468521 0.654980 0.322032 11.00000 0.03847 0.07170 =
0.06796 0.02519 0.00514 0.01312
AFIX 43
H9 2 0.447072 0.679831 0.304356 11.00000 -1.20000
AFIX 0
C8 1 0.464878 0.649871 0.375475 11.00000 0.03743 0.04790 =
0.06727 0.01545 0.01276 0.00859
AFIX 43
H8 2 0.441072 0.671244 0.394620 11.00000 -1.20000
AFIX 0
C2 1 0.563349 0.563349 0.563349 10.33333 0.05251 0.05251 =
0.05251 -0.00225 -0.00225 -0.00225
C3 1 0.580121 0.573131 0.506099 11.00000 0.05062 0.04434 =
0.06303 0.00162 0.00115 -0.00885
AFIX 23
H3A 2 0.567166 0.607985 0.494831 11.00000 -1.20000
H3B 2 0.618921 0.573642 0.504125 11.00000 -1.20000
AFIX 0
C4 1 0.638260 0.558789 0.395950 11.00000 0.04360 0.08327 =
0.06950 0.03614 0.01265 0.01855
AFIX 137
H4A 2 0.641826 0.595837 0.405646 11.00000 -1.50000
H4B 2 0.646070 0.554521 0.358533 11.00000 -1.50000
H4C 2 0.662854 0.537690 0.416668 11.00000 -1.50000
AFIX 0
C5 1 0.565359 0.475479 0.377906 11.00000 0.09975 0.03770 =
0.04739 0.00595 0.02459 0.01900
AFIX 137
H5A 2 0.589183 0.450128 0.394307 11.00000 -1.50000
H5B 2 0.573796 0.478670 0.340518 11.00000 -1.50000
H5C 2 0.529065 0.463386 0.381872 11.00000 -1.50000
AFIX 0
C11 1 0.534923 0.588407 0.319473 11.00000 0.03948 0.04954 =
0.04716 0.00502 0.00462 -0.00103
AFIX 43
H11 2 0.559086 0.567586 0.300167 11.00000 -1.20000
AFIX 0
CL2 5 0.500000 0.250000 0.625000 10.25000 0.03664 0.03664 =
0.04574 0.00000 0.00000 0.00000
PART -1 10.25
SIMU 0.03 C20 > C26
DELU 0.005 C20 > C26
FLAT C20 > C26
SAME C21 > C25 C20
SAME C20 C25 < C21 C26
EADP C21 C25
EADP C20 C23
C20 1 0.336193 0.499698 0.249268 10.25000 0.09914 0.06738 =
0.09202 -0.02349 0.03347 0.00983
C21 1 0.368765 0.501756 0.202705 10.25000 0.09223 0.04984 =
0.09766 -0.01932 0.03776 0.01291
AFIX 43
H21 2 0.352683 0.507722 0.169602 10.25000 -1.20000
AFIX 0
C22 1 0.424515 0.495053 0.205162 10.25000 0.09516 0.06145 =
0.10613 -0.01404 0.02600 0.03061
AFIX 43
H22 2 0.443811 0.494790 0.173261 10.25000 -1.20000
AFIX 0
C23 1 0.452712 0.488687 0.253801 10.25000 0.09914 0.06738 =
0.09202 -0.02349 0.03347 0.00983
AFIX 43
H23 2 0.489976 0.488685 0.255000 10.25000 -1.20000
AFIX 0
C24 1 0.421648 0.482365 0.300223 10.25000 0.07950 0.13305 =
0.10419 -0.02502 0.02411 -0.04325
AFIX 43
H24 2 0.437325 0.472960 0.332716 10.25000 -1.20000
AFIX 0
C25 1 0.366280 0.490659 0.296120 10.25000 0.09223 0.04984 =
0.09766 -0.01932 0.03776 0.01291
AFIX 43
H25 2 0.347147 0.490130 0.328115 10.25000 -1.20000
AFIX 0
C26 1 0.288122 0.508567 0.250314 10.25000 0.08246 0.09777 =
0.04553 -0.02348 0.04092 -0.00147
AFIX 137
H26A 2 0.280237 0.533146 0.278826 10.25000 -1.50000
H26B 2 0.269133 0.475636 0.256157 10.25000 -1.50000
H26C 2 0.277182 0.523898 0.216780 10.25000 -1.50000
AFIX 0
PART 0
PART -2 10.25
SIMU 0.03 C30 > C35
DELU 0.005 C30 > C35
FLAT C30 > C35
SAME C31 > C35 C30
SAME C30 C35 < C31
EADP C26 C31
SADI C31 C34 C30 C33 C35 C32
C30 1 0.320135 0.470977 0.307720 10.25000 0.09636 0.11719 =
0.11403 0.04689 0.02858 0.02642
AFIX 43
H30 2 0.298891 0.452688 0.332303 10.25000 -1.20000
AFIX 0
C31 1 0.294365 0.488425 0.255617 10.25000 0.08246 0.09777 =
0.04553 -0.02348 0.04092 -0.00147
AFIX 43
H31 2 0.257814 0.485232 0.248988 10.25000 -1.20000
AFIX 0
C32 1 0.332984 0.511311 0.215648 10.25000 0.11535 0.07058 =
0.06441 -0.02831 0.05040 -0.00403
AFIX 43
H32 2 0.319329 0.523026 0.182993 10.25000 -1.20000
AFIX 0
C33 1 0.392859 0.516627 0.224931 10.25000 0.11067 0.07151 =
0.12239 0.02215 0.06261 -0.02200
AFIX 43
H33 2 0.415392 0.532007 0.199519 10.25000 -1.20000
AFIX 0
C34 1 0.413502 0.495988 0.276685 10.25000 0.10397 0.03203 =
0.17176 0.03701 0.03298 0.00500
AFIX 43
H34 2 0.450336 0.492098 0.280946 10.25000 -1.20000
AFIX 0
C35 1 0.377497 0.481120 0.322451 10.25000 0.12100 0.09545 =
0.12073 0.05598 -0.00364 -0.00291
AFIX 43
H35 2 0.389881 0.478383 0.357511 10.25000 -1.20000
AFIX 0
PART 0
PART -3 10.25
SIMU 0.02 C40 > N42
DELU 0.005 C40 > N42
DFIX 1.45 C40 C41
DFIX 1.15 N42 C40
DFIX 2.55 N42 C41
C40 1 0.308866 0.442737 0.460071 10.25000 0.08429 0.13366 =
0.09201 0.01208 -0.01485 -0.06027
C41 1 0.326693 0.405452 0.500477 10.25000 0.11005 0.05370 =
0.08710 -0.03275 0.02220 0.00807
AFIX 33
H40A 2 0.361767 0.392530 0.491417 10.25000 -1.50000
H40B 2 0.302203 0.375853 0.502308 10.25000 -1.50000
H40C 2 0.327972 0.423163 0.534593 10.25000 -1.50000
AFIX 0
N42 3 0.307352 0.465065 0.423455 10.25000 0.11385 0.27212 =
0.10261 0.04718 -0.02738 0.01787
PART 0
HKLF 4
REM I-43d in I-43d
REM R1 = 0.0321 for 2483 Fo > 4sig(Fo) and 0.0384 for all 2743 data
REM 247 parameters refined using 194 restraints
END
WGHT 0.0416 14.6824
REM Instructions for potential hydrogen bonds
REM No hydrogen bonds found for HTAB generation
REM Highest difference peak 0.207, deepest hole -0.267, 1-sigma level 0.039
Q1 1 0.5068 0.4714 0.4700 11.00000 0.05 0.18
Q2 1 0.3175 0.4927 0.2356 11.00000 0.05 0.18
Q3 1 0.5424 0.5099 0.4728 11.00000 0.05 0.17
Q4 1 0.4647 0.4623 0.4327 11.00000 0.05 0.16
Q5 1 0.5699 0.5058 0.3926 11.00000 0.05 0.15
Q6 1 0.6608 0.5816 0.3721 11.00000 0.05 0.14
Q7 1 0.5625 0.5492 0.4789 11.00000 0.05 0.14
Q8 1 0.4632 0.5257 0.4677 11.00000 0.05 0.14
Q9 1 0.5635 0.4364 0.3867 11.00000 0.05 0.13
Q10 1 0.5315 0.5215 0.4680 11.00000 0.05 0.13
Q11 1 0.4272 0.4272 0.4272 10.33333 0.05 0.13
Q12 1 0.5986 0.6109 0.4956 11.00000 0.05 0.13
Q13 1 0.5396 0.4729 0.3831 11.00000 0.05 0.13
Q14 1 0.3115 0.4920 0.2238 11.00000 0.05 0.13
Q15 1 0.2606 0.4247 0.2512 11.00000 0.05 0.12
Q16 1 0.5586 0.5298 0.4445 11.00000 0.05 0.12
Q17 1 0.5483 0.5389 0.4509 11.00000 0.05 0.11
Q18 1 0.5369 0.4739 0.5091 11.00000 0.05 0.11
Q19 1 0.6405 0.5725 0.6031 11.00000 0.05 0.11
Q20 1 0.6006 0.4696 0.3861 11.00000 0.05 0.11
;
_shelx_res_checksum 2076
_shelx_hkl_file
;
1 -1 0 0.11 0.06
2 0 0 -0.02 0.10
0 2 0 0.00 0.09
0 2 0 -0.02 0.06
-2 2 0 959.83 56.18
2 2 0 1000.00 59.41
2 2 0 996.58 56.18
2 -2 0 973.16 59.42
-1 3 0 16.45 1.03
3 1 0 15.56 1.09
-1 3 0 16.57 1.04
1 3 0 15.50 1.04
-3 1 0 17.05 1.00
1 3 0 16.32 1.02
3 -1 0 15.67 1.07
3 -3 0 0.05 0.20
3 3 0 0.49 0.35
3 3 0 0.25 0.20
-3 3 0 -0.30 0.21
2 -4 0 42.26 2.60
4 2 0 41.53 2.66
-2 4 0 40.56 2.50
4 0 0 248.61 15.70
0 4 0 268.69 14.87
0 4 0 260.37 15.66
-4 0 0 254.99 14.82
2 4 0 39.92 2.54
4 -2 0 41.80 2.68
-4 2 0 41.56 2.53
2 4 0 45.84 2.67
4 4 0 1.27 0.32
4 4 0 2.01 0.55
4 -4 0 1.46 0.30
-4 4 0 1.98 0.36
3 -5 0 71.24 4.48
-3 5 0 75.02 4.31
5 3 0 70.50 4.57
-1 5 0 107.84 6.49
-1 5 0 112.22 6.79
5 1 0 112.73 6.87
-5 1 0 111.93 6.43
1 5 0 109.19 6.48
5 -1 0 113.09 6.85
1 5 0 109.10 6.78
-5 3 0 70.96 4.25
5 -3 0 68.93 4.49
3 5 0 74.90 4.51
3 5 0 73.11 4.28
-5 5 0 3.01 0.42
5 -5 0 3.21 0.42
5 5 0 1.20 0.38
-5 5 0 2.45 0.24
5 5 0 1.96 0.63
6 4 0 9.77 0.73
4 -6 0 9.41 0.75
6 4 0 10.17 1.01
6 4 0 9.14 0.74
-4 6 0 8.06 0.77
-2 6 0 66.08 4.10
6 2 0 70.99 4.37
-2 6 0 68.18 4.25
6 0 0 -0.82 0.36
0 6 0 -0.34 0.22
0 6 0 0.18 0.34
-6 0 0 0.10 0.26
6 -2 0 66.05 4.34
-6 2 0 70.61 4.09
2 6 0 70.32 4.30
2 6 0 68.70 4.13
-4 -6 0 8.59 0.61
4 6 0 8.92 0.76
6 -4 0 7.66 0.74
-6 4 0 8.83 0.72
4 6 0 9.76 0.82
4 6 0 7.91 0.66
-6 4 0 8.88 0.55
6 6 0 63.93 4.18
-6 6 0 65.85 3.55
-6 -6 0 66.23 3.79
-6 6 0 66.31 3.93
6 6 0 61.86 3.91
6 -6 0 66.05 4.11
6 6 0 61.61 4.06
-7 -5 0 35.20 2.12
-5 7 0 34.36 1.98
5 -7 0 34.36 2.33
-5 7 0 34.18 2.27
7 5 0 37.84 2.50
-7 -5 0 36.25 1.97
7 5 0 35.39 2.24
7 5 0 35.61 2.29
-3 7 0 15.70 0.96
7 3 0 16.38 1.12
-3 7 0 15.09 1.18
3 -7 0 16.66 1.16
3 -7 0 18.09 1.10
7 3 0 16.48 1.34
-1 7 0 13.67 1.03
7 1 0 13.59 1.15
-1 7 0 13.92 0.99
1 7 0 15.44 1.00
-7 1 0 13.21 0.97
1 7 0 15.26 1.08
-7 1 0 13.50 0.82
7 -1 0 12.92 1.10
-7 3 0 16.67 0.97
3 7 0 17.08 1.20
7 -3 0 18.04 1.27
3 7 0 17.87 1.22
3 7 0 16.29 1.13
-3 -7 0 15.59 1.06
-7 3 0 15.90 1.14
7 -5 0 33.61 2.33
5 7 0 35.33 2.25
5 7 0 35.02 2.36
-7 5 0 34.77 2.22
-5 -7 0 36.55 2.11
5 7 0 34.61 2.24
-7 5 0 33.98 1.95
7 7 0 1.00 0.38
7 7 0 0.32 0.56
7 7 0 1.76 0.46
-8 -6 0 32.75 1.85
6 -8 0 33.27 2.22
-8 -6 0 31.64 1.99
8 6 0 33.96 2.16
-6 8 0 32.41 1.87
8 6 0 35.05 2.42
-6 8 0 32.98 2.18
8 6 0 31.84 2.14
8 4 0 113.85 7.24
-8 -4 0 112.86 6.62
-4 8 0 114.42 6.23
-4 8 0 112.50 6.81
8 4 0 116.45 7.12
-8 -4 0 117.08 6.21
4 -8 0 114.23 7.09
8 2 0 82.16 5.13
2 -8 0 85.91 4.83
-2 8 0 83.06 4.97
-2 8 0 81.33 5.11
-2 8 0 81.67 4.49
-8 -2 0 83.93 4.48
8 2 0 77.88 5.24
0 8 0 71.69 4.38
8 0 0 70.34 4.50
0 -8 0 75.55 4.23
8 0 0 73.78 4.64
-8 0 0 74.51 3.94
-8 0 0 71.86 4.29
0 8 0 67.86 4.50
-2 -8 0 80.84 4.78
2 8 0 83.36 5.11
2 8 0 84.76 5.12
-8 2 0 80.90 4.85
-8 2 0 82.62 4.46
8 -2 0 81.85 5.20
2 8 0 78.58 4.93
4 8 0 115.66 6.93
-4 -8 0 115.74 6.77
-8 4 0 112.33 6.87
4 8 0 120.60 7.26
8 -4 0 114.70 7.30
4 8 0 120.14 7.26
-8 4 0 117.68 6.34
-8 6 0 33.65 1.88
6 8 0 32.51 2.30
-6 -8 0 30.70 2.02
6 8 0 30.46 2.17
-8 6 0 36.54 2.13
-8 6 0 32.20 2.15
8 -6 0 34.20 2.28
6 8 0 33.11 2.16
8 -8 0 426.14 25.34
8 8 0 392.01 25.41
8 8 0 418.74 25.56
-8 -8 0 423.00 23.82
-8 8 0 430.02 25.53
8 8 0 410.01 24.00
-8 8 0 402.66 24.01
-8 8 0 436.01 22.38
-8 -8 0 396.87 22.35
-7 9 0 7.52 0.59
-7 9 0 7.67 0.84
-9 -7 0 6.56 0.51
-7 9 0 6.38 0.42
9 7 0 7.45 0.70
9 7 0 6.76 0.76
7 -9 0 6.33 0.72
9 7 0 10.16 1.09
-7 9 0 6.57 0.54
-9 -7 0 6.54 0.59
9 5 0 38.46 2.73
-5 9 0 38.84 2.45
-5 9 0 40.86 2.53
-5 9 0 38.60 2.16
5 -9 0 37.22 2.51
9 5 0 37.41 2.48
-9 -5 0 38.33 2.30
-9 -5 0 36.93 2.13
9 5 0 38.10 2.44
-3 9 0 80.41 5.23
3 -9 0 85.90 4.90
9 3 0 83.17 5.25
3 -9 0 87.34 4.95
-9 -3 0 82.96 4.87
-3 9 0 84.13 5.10
-3 9 0 81.41 4.59
-9 -3 0 85.61 4.58
9 3 0 82.05 5.42
-3 9 0 86.21 5.24
-1 9 0 1.22 0.26
-1 9 0 1.59 0.50
9 1 0 2.69 0.57
-1 9 0 0.70 0.24
-1 9 0 1.67 0.35
1 -9 0 1.16 0.28
-9 -1 0 1.06 0.19
1 -9 0 1.61 0.34
9 1 0 1.44 0.31
1 9 0 1.42 0.34
1 9 0 1.10 0.25
-9 1 0 0.98 0.36
-9 1 0 1.28 0.20
-1 -9 0 1.97 0.34
9 -1 0 0.72 0.47
1 9 0 1.69 0.27
1 9 0 1.22 0.50
-9 3 0 81.33 4.84
-3 -9 0 82.52 4.75
3 9 0 84.83 5.08
9 -3 0 79.57 5.18
-9 3 0 83.96 4.43
3 9 0 75.18 5.08
-9 3 0 84.05 5.05
3 9 0 75.55 4.90
-9 5 0 37.26 2.43
5 9 0 37.39 2.49
-9 5 0 38.25 2.14
5 9 0 36.58 2.57
-5 -9 0 38.65 2.32
9 -5 0 36.76 2.59
5 9 0 39.70 2.47
-9 5 0 39.39 2.43
-9 7 0 6.43 0.53
7 9 0 7.37 0.64
7 9 0 5.97 0.77
-7 -9 0 5.72 0.50
-7 -9 0 6.03 0.59
-9 7 0 5.45 0.48
7 9 0 5.46 0.83
9 -7 0 6.54 0.75
-9 7 0 6.64 0.74
9 9 0 -0.35 0.72
9 -9 0 0.04 0.48
9 9 0 0.26 0.38
-9 9 0 0.04 0.28
-9 -9 0 0.21 0.35
-9 -9 0 0.21 0.28
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9 9 0 1.09 0.58
-9 9 0 -0.09 0.30
-8 10 0 1.61 0.21
8 -10 0 0.82 0.30
10 8 0 0.89 0.88
-10 -8 0 0.85 0.39
10 8 0 0.90 0.50
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-10 -8 0 1.13 0.29
8 -10 0 1.09 0.47
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-8 10 0 1.35 0.31
10 8 0 1.05 0.43
-6 10 0 80.78 4.68
10 6 0 88.35 5.62
-10 -6 0 82.41 4.66
-6 10 0 82.74 5.21
10 6 0 82.57 5.14
10 6 0 88.00 5.37
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-6 10 0 85.20 5.33
6 -10 0 88.85 5.40
6 -10 0 86.73 4.97
-10 -4 0 2.84 0.34
4 -10 0 2.03 0.44
4 -10 0 2.24 0.35
-4 10 0 2.47 0.34
10 4 0 2.66 0.43
-10 -4 0 2.66 0.28
10 4 0 1.93 0.78
-4 10 0 2.02 0.33
-4 10 0 2.25 0.59
10 2 0 31.54 2.34
-10 -2 0 30.78 1.92
-10 -2 0 32.71 1.81
2 -10 0 31.84 1.97
10 2 0 32.17 2.09
-2 10 0 33.48 2.10
-2 10 0 31.76 2.19
-2 10 0 33.19 1.84
2 -10 0 32.32 2.00
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0 10 0 0.38 0.27
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10 0 0 0.09 0.53
0 -10 0 0.46 0.29
0 -10 0 1.06 0.31
0 10 0 0.53 0.50
10 0 0 0.43 0.29
-10 0 0 0.50 0.20
0 10 0 0.68 0.24
-2 -10 0 31.19 1.98
2 10 0 33.94 1.83
-10 2 0 31.94 1.81
2 10 0 31.48 2.09
2 10 0 31.32 2.14
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10 -2 0 31.15 2.26
-10 2 0 34.45 2.08
2 10 0 30.55 2.15
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10 -4 0 1.76 0.60
-10 4 0 2.50 0.29
-4 -10 0 2.29 0.39
4 10 0 2.58 0.40
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4 10 0 2.80 0.61
4 10 0 1.45 0.48
-10 6 0 84.06 5.12
6 10 0 85.80 5.33
-10 6 0 88.28 5.28
10 -6 0 86.16 5.44
-6 -10 0 81.69 4.98
6 10 0 83.11 5.17
6 10 0 84.39 5.41
-10 6 0 82.92 4.64
10 -8 0 1.01 0.60
-10 8 0 1.45 0.31
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8 10 0 2.78 0.74
8 10 0 1.62 0.65
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10 10 0 171.67 10.23
10 -10 0 176.10 10.75
-10 -10 0 165.72 9.36
-10 10 0 166.65 10.22
-10 10 0 191.76 10.71
10 10 0 166.70 10.73
10 -10 0 166.91 9.92
-10 -10 0 167.03 10.01
10 10 0 175.73 10.88
-9 11 0 52.04 3.22
-9 11 0 51.15 2.65
-9 11 0 52.66 2.85
11 9 0 46.42 3.24
9 -11 0 51.22 3.38
-11 -9 0 50.54 3.05
11 9 0 52.02 3.28
-9 11 0 48.11 3.28
11 9 0 49.63 3.56
9 -11 0 49.14 2.98
-11 -9 0 48.36 2.83
11 7 0 61.17 3.79
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7 -11 0 58.93 3.84
-7 11 0 58.54 3.29
-11 -7 0 60.18 3.51
11 7 0 58.38 4.10
-7 11 0 61.75 3.74
-11 -7 0 58.10 3.27
11 7 0 54.55 3.68
-7 11 0 58.32 3.77
7 -11 0 58.19 3.48
-5 11 0 8.49 0.65
-5 11 0 9.66 0.72
11 5 0 10.00 0.81
-5 11 0 7.49 0.92
11 5 0 9.95 1.23
-11 -5 0 9.00 0.62
5 -11 0 9.08 0.84
5 -11 0 8.69 0.69
-11 -3 0 36.75 2.22
3 -11 0 36.25 2.26
11 3 0 37.31 2.71
-3 11 0 38.86 2.46
-3 11 0 35.43 2.50
-11 -3 0 37.70 2.08
-3 11 0 38.14 2.41
-3 11 0 37.18 2.11
11 3 0 36.68 2.42
3 -11 0 36.07 2.31
11 1 0 33.26 2.46
-1 11 0 32.95 2.28
-11 -1 0 32.17 2.00
1 -11 0 33.71 2.08
-1 11 0 33.20 2.24
-11 -1 0 33.95 1.90
-1 11 0 36.35 2.20
1 -11 0 33.50 2.07
11 1 0 32.97 2.19
-1 11 0 33.53 1.93
1 11 0 34.25 2.25
1 11 0 33.51 2.20
-1 -11 0 34.32 2.07
11 -1 0 34.71 2.46
-11 1 0 34.73 1.91
1 11 0 32.88 1.91
-11 1 0 34.67 2.19
-1 -11 0 32.73 2.08
1 11 0 30.73 2.28
11 -1 0 33.80 2.19
3 11 0 38.13 2.54
-11 3 0 36.20 2.43
3 11 0 38.43 2.47
-11 3 0 35.77 2.13
3 11 0 40.67 2.58
11 -3 0 36.38 2.66
-3 -11 0 38.39 2.34
-11 3 0 41.14 2.45
-11 5 0 9.24 0.62
5 11 0 9.17 0.76
-11 5 0 8.66 0.84
5 11 0 7.64 0.94
-5 -11 0 7.57 0.72
5 11 0 8.69 0.88
-11 5 0 9.11 0.67
11 -5 0 8.20 0.92
-11 7 0 61.20 3.74
11 -7 0 60.58 3.95
7 11 0 59.27 3.78
-11 7 0 56.74 3.70
7 11 0 57.33 3.79
-11 7 0 58.25 3.29
-7 -11 0 57.62 3.56
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;
_shelx_hkl_checksum 63317
ShelXFile-21/tests/resources/I-43d.res 0000664 0000000 0000000 00000021064 14761331470 0017601 0 ustar 00root root 0000000 0000000 TITL I-43d in I-43d
CELL 0.71073 25.4805 25.4805 25.4805 90.000 90.000 90.000
ZERR 4.00 0.0057 0.0057 0.0057 0.000 0.000 0.000
LATT -2
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SYMM Z, X, Y
SYMM 0.5+Z, 0.5-X, -Y
SYMM 0.5-Z, -X, 0.5+Y
SYMM -Z, 0.5+X, 0.5-Y
SYMM Y, Z, X
SYMM -Y, 0.5+Z, 0.5-X
SYMM 0.5+Y, 0.5-Z, -X
SYMM 0.5-Y, -Z, 0.5+X
SYMM 0.25+Y, 0.25+X, 0.25+Z
SYMM 0.25-Y, 0.75-X, 0.75+Z
SYMM 0.75+Y, 0.25-X, 0.75-Z
SYMM 0.75-Y, 0.75+X, 0.25-Z
SYMM 0.25+X, 0.25+Z, 0.25+Y
SYMM 0.75-X, 0.75+Z, 0.25-Y
SYMM 0.25-X, 0.75-Z, 0.75+Y
SYMM 0.75+X, 0.25-Z, 0.75-Y
SYMM 0.25+Z, 0.25+Y, 0.25+X
SYMM 0.75+Z, 0.25-Y, 0.75-X
SYMM 0.75-Z, 0.75+Y, 0.25-X
SYMM 0.25-Z, 0.75-Y, 0.75+X
SFAC C H N P Cl Ni
UNIT 644 876 60 48 28 16
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 12
BOND $H
ACTA
CONF
HTAB
OMIT 1 1 2
OMIT -1 1 2
FMAP 2
PLAN 20
SIZE 0.100 0.200 0.200
TEMP -173
WGHT 0.041500 14.711700
FVAR 0.03537 0.23365 0.20533 0.26513
NI1 6 0.496858 0.496858 0.496858 10.33333 0.03532 0.03532 =
0.03532 0.00261 0.00261 0.00261
CL1 5 0.446318 0.446318 0.446318 10.33333 0.06864 0.06864 =
0.06864 -0.01130 -0.01130 -0.01130
P1 4 0.572660 0.537487 0.408722 11.00000 0.04593 0.03692 =
0.04818 0.01109 0.01429 0.00911
N1 3 0.559853 0.532798 0.469922 11.00000 0.04058 0.03647 =
0.04795 0.00296 0.00713 0.00050
C7 1 0.495821 0.613629 0.401612 11.00000 0.03621 0.03880 =
0.05179 0.00785 0.00921 -0.00039
AFIX 43
H7 2 0.492906 0.609592 0.438562 11.00000 -1.20000
AFIX 0
C10 1 0.503099 0.624321 0.293628 11.00000 0.04094 0.08465 =
0.05204 0.01643 0.00296 0.00943
AFIX 43
H10 2 0.505090 0.627804 0.256561 11.00000 -1.20000
AFIX 0
C1 1 0.598366 0.598366 0.598366 10.33333 0.08289 0.08289 =
0.08289 -0.02060 -0.02060 -0.02060
AFIX 137
H1A 2 0.585838 0.596770 0.634694 10.33333 -1.50000
H1B 2 0.596770 0.634694 0.585838 10.33333 -1.50000
H1C 2 0.634694 0.585838 0.596770 10.33333 -1.50000
AFIX 0
C6 1 0.531392 0.583026 0.373148 11.00000 0.03436 0.03233 =
0.05071 0.00517 0.00478 -0.00144
C9 1 0.468521 0.654980 0.322032 11.00000 0.03847 0.07170 =
0.06796 0.02519 0.00514 0.01312
AFIX 43
H9 2 0.447072 0.679831 0.304356 11.00000 -1.20000
AFIX 0
C8 1 0.464878 0.649871 0.375475 11.00000 0.03743 0.04790 =
0.06727 0.01545 0.01276 0.00859
AFIX 43
H8 2 0.441072 0.671244 0.394620 11.00000 -1.20000
AFIX 0
C2 1 0.563349 0.563349 0.563349 10.33333 0.05251 0.05251 =
0.05251 -0.00225 -0.00225 -0.00225
C3 1 0.580121 0.573131 0.506099 11.00000 0.05062 0.04434 =
0.06303 0.00162 0.00115 -0.00885
AFIX 23
H3A 2 0.567166 0.607985 0.494831 11.00000 -1.20000
H3B 2 0.618921 0.573642 0.504125 11.00000 -1.20000
AFIX 0
C4 1 0.638260 0.558789 0.395950 11.00000 0.04360 0.08327 =
0.06950 0.03614 0.01265 0.01855
AFIX 137
H4A 2 0.641826 0.595837 0.405646 11.00000 -1.50000
H4B 2 0.646070 0.554521 0.358533 11.00000 -1.50000
H4C 2 0.662854 0.537690 0.416668 11.00000 -1.50000
AFIX 0
C5 1 0.565359 0.475479 0.377906 11.00000 0.09975 0.03770 =
0.04739 0.00595 0.02459 0.01900
AFIX 137
H5A 2 0.589183 0.450128 0.394307 11.00000 -1.50000
H5B 2 0.573796 0.478670 0.340518 11.00000 -1.50000
H5C 2 0.529065 0.463386 0.381872 11.00000 -1.50000
AFIX 0
C11 1 0.534923 0.588407 0.319473 11.00000 0.03948 0.04954 =
0.04716 0.00502 0.00462 -0.00103
AFIX 43
H11 2 0.559086 0.567586 0.300167 11.00000 -1.20000
AFIX 0
CL2 5 0.500000 0.250000 0.625000 10.25000 0.03664 0.03664 =
0.04574 0.00000 0.00000 0.00000
PART -1 10.25
SIMU 0.03 C20 > C26
DELU 0.005 C20 > C26
FLAT C20 > C26
SAME C21 > C25 C20
SAME C20 C25 < C21 C26
EADP C21 C25
EADP C20 C23
C20 1 0.336193 0.499698 0.249268 10.25000 0.09914 0.06738 =
0.09202 -0.02349 0.03347 0.00983
C21 1 0.368765 0.501756 0.202705 10.25000 0.09223 0.04984 =
0.09766 -0.01932 0.03776 0.01291
AFIX 43
H21 2 0.352683 0.507722 0.169602 10.25000 -1.20000
AFIX 0
C22 1 0.424515 0.495053 0.205162 10.25000 0.09516 0.06145 =
0.10613 -0.01404 0.02600 0.03061
AFIX 43
H22 2 0.443811 0.494790 0.173261 10.25000 -1.20000
AFIX 0
C23 1 0.452712 0.488687 0.253801 10.25000 0.09914 0.06738 =
0.09202 -0.02349 0.03347 0.00983
AFIX 43
H23 2 0.489976 0.488685 0.255000 10.25000 -1.20000
AFIX 0
C24 1 0.421648 0.482365 0.300223 10.25000 0.07950 0.13305 =
0.10419 -0.02502 0.02411 -0.04325
AFIX 43
H24 2 0.437325 0.472960 0.332716 10.25000 -1.20000
AFIX 0
C25 1 0.366280 0.490659 0.296120 10.25000 0.09223 0.04984 =
0.09766 -0.01932 0.03776 0.01291
AFIX 43
H25 2 0.347147 0.490130 0.328115 10.25000 -1.20000
AFIX 0
C26 1 0.288122 0.508567 0.250314 10.25000 0.08246 0.09777 =
0.04553 -0.02348 0.04092 -0.00147
AFIX 137
H26A 2 0.280237 0.533146 0.278826 10.25000 -1.50000
H26B 2 0.269133 0.475636 0.256157 10.25000 -1.50000
H26C 2 0.277182 0.523898 0.216780 10.25000 -1.50000
AFIX 0
PART 0
PART -2 10.25
SIMU 0.03 C30 > C35
DELU 0.005 C30 > C35
FLAT C30 > C35
SAME C31 > C35 C30
SAME C30 C35 < C31
EADP C26 C31
SADI C31 C34 C30 C33 C35 C32
C30 1 0.320135 0.470977 0.307720 10.25000 0.09636 0.11719 =
0.11403 0.04689 0.02858 0.02642
AFIX 43
H30 2 0.298891 0.452688 0.332303 10.25000 -1.20000
AFIX 0
C31 1 0.294365 0.488425 0.255617 10.25000 0.08246 0.09777 =
0.04553 -0.02348 0.04092 -0.00147
AFIX 43
H31 2 0.257814 0.485232 0.248988 10.25000 -1.20000
AFIX 0
C32 1 0.332984 0.511311 0.215648 10.25000 0.11535 0.07058 =
0.06441 -0.02831 0.05040 -0.00403
AFIX 43
H32 2 0.319329 0.523026 0.182993 10.25000 -1.20000
AFIX 0
C33 1 0.392859 0.516627 0.224931 10.25000 0.11067 0.07151 =
0.12239 0.02215 0.06261 -0.02200
AFIX 43
H33 2 0.415392 0.532007 0.199519 10.25000 -1.20000
AFIX 0
C34 1 0.413502 0.495988 0.276685 10.25000 0.10397 0.03203 =
0.17176 0.03701 0.03298 0.00500
AFIX 43
H34 2 0.450336 0.492098 0.280946 10.25000 -1.20000
AFIX 0
C35 1 0.377497 0.481120 0.322451 10.25000 0.12100 0.09545 =
0.12073 0.05598 -0.00364 -0.00291
AFIX 43
H35 2 0.389881 0.478383 0.357511 10.25000 -1.20000
AFIX 0
PART 0
PART -3 10.25
SIMU 0.02 C40 > N42
DELU 0.005 C40 > N42
DFIX 1.45 C40 C41
DFIX 1.15 N42 C40
DFIX 2.55 N42 C41
C40 1 0.308866 0.442737 0.460071 10.25000 0.08429 0.13366 =
0.09201 0.01208 -0.01485 -0.06027
C41 1 0.326693 0.405452 0.500477 10.25000 0.11005 0.05370 =
0.08710 -0.03275 0.02220 0.00807
AFIX 33
H40A 2 0.361767 0.392530 0.491417 10.25000 -1.50000
H40B 2 0.302203 0.375853 0.502308 10.25000 -1.50000
H40C 2 0.327972 0.423163 0.534593 10.25000 -1.50000
AFIX 0
N42 3 0.307352 0.465065 0.423455 10.25000 0.11385 0.27212 =
0.10261 0.04718 -0.02738 0.01787
PART 0
HKLF 4
REM I-43d in I-43d
REM R1 = 0.0321 for 2483 Fo > 4sig(Fo) and 0.0384 for all 2743 data
REM 247 parameters refined using 194 restraints
END
WGHT 0.0416 14.6824
REM Instructions for potential hydrogen bonds
REM No hydrogen bonds found for HTAB generation
REM Highest difference peak 0.207, deepest hole -0.267, 1-sigma level 0.039
Q1 1 0.5068 0.4714 0.4700 11.00000 0.05 0.18
Q2 1 0.3175 0.4927 0.2356 11.00000 0.05 0.18
Q3 1 0.5424 0.5099 0.4728 11.00000 0.05 0.17
ShelXFile-21/tests/resources/complete_run/ 0000775 0000000 0000000 00000000000 14761331470 0020777 5 ustar 00root root 0000000 0000000 ShelXFile-21/tests/resources/complete_run/p21c.res 0000664 0000000 0000000 00000043600 14761331470 0022262 0 ustar 00root root 0000000 0000000 TITL p21c in P2(1)/c
created by SHELXL-2018/3 at 16:18:25 on 03-May-2018
CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90
ZERR 4 0.0003 0.0005 0.0005 0 0.001 0
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H O F Al Ga
UNIT 1 2 3 4 5 6
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 10
PLAN 20
TEMP -173.18
ACTA 45
SIZE 0.12 0.23 0.33
DELU 0.04
BOND $H
fmap 2
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]- REM =
from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM doi:10.1107/S1600576715005580
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
DEFS 0.0234 0.123 0.0123 0.0456 1.23
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
DFIX_CCF3 1.44 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
REM For further cards:
WGHT 0.049 0.0
FVAR 0.08684 0.48096 0.55764
RESI 4 CCF3
PART 2 -31
O1 3 0.074835 0.238436 0.402457 -31.00000 0.01579 0.03095 =
0.01852 -0.00468 -0.00210 0.01153
C1 1 0.028576 0.234542 0.337234 -31.00000 0.02311 0.03617 =
0.01096 -0.01000 0.00201 0.00356
C2 1 0.121540 0.194460 0.298291 -31.00000 0.02960 0.04586 =
0.01555 -0.00485 -0.00023 0.01102
F1 4 0.241900 0.211233 0.314197 -31.00000 0.02029 0.06494 =
0.02841 -0.00285 0.00512 0.01642
F2 4 0.098797 0.200975 0.234210 -31.00000 0.03990 0.07427 =
0.01638 -0.00978 0.00426 0.01510
F3 4 0.112375 0.132048 0.311380 -31.00000 0.05736 0.03839 =
0.03444 -0.00580 0.00169 0.01890
C3 1 -0.103502 0.202241 0.332346 -31.00000 0.02864 0.06150 =
0.01464 -0.00621 -0.00347 -0.00667
F4 4 -0.194239 0.242467 0.347077 -31.00000 0.01934 0.08422 =
0.03135 -0.01447 -0.00634 0.00704
F5 4 -0.106378 0.152755 0.373514 -31.00000 0.05083 0.07303 =
0.05196 0.01867 -0.01209 -0.02261
F6 4 -0.132107 0.178669 0.272635 -31.00000 0.03544 0.08301 =
0.02571 -0.02102 -0.00635 -0.01918
C4 1 0.018702 0.302508 0.307595 -31.00000 0.04608 0.04134 =
0.01911 -0.00021 -0.00914 0.00573
F7 4 -0.033689 0.340543 0.350061 -31.00000 0.06375 0.04441 =
0.03864 -0.00811 -0.01437 0.02588
F8 4 -0.057354 0.300876 0.252663 -31.00000 0.07921 0.07333 =
0.03022 0.00207 -0.02887 0.02608
F9 4 0.130286 0.325479 0.293388 -31.00000 0.06204 0.04346 =
0.03540 0.00835 -0.00140 -0.01178
PART 0
RESI 0
REM REM DSR PUT OC(CF3)3 WITH O1 C1 C4 ON O1_3A C1_3A Q6 PART 2 OCC -31
REM
GA1 6 0.639514 0.561736 0.237758 11.00000 0.02411 0.02509 =
0.02492 0.00001 -0.00158 0.00159
AL1 5 0.064280 0.260190 0.478723 11.00000 0.01606 0.01976 =
0.01375 -0.00004 -0.00222 0.00123
O1 3 0.120468 0.336570 0.494134 11.00000 0.01597 0.02185 =
0.02314 -0.00117 -0.00224 -0.00158
O2 3 -0.097347 0.260917 0.489316 11.00000 0.01699 0.02604 =
0.01664 -0.00417 0.00042 0.00073
F10 4 -0.362557 0.278255 0.447769 11.00000 0.02264 0.04202 =
0.02730 0.00098 -0.01012 0.00187
F11 4 -0.404368 0.257817 0.547035 11.00000 0.02061 0.04886 =
0.03559 -0.00164 0.00539 -0.00228
F12 4 -0.301423 0.189573 0.492527 11.00000 0.02693 0.02714 =
0.04242 -0.00400 -0.00182 -0.00533
F13 4 -0.175185 0.202425 0.610083 11.00000 0.04034 0.04367 =
0.02847 0.01315 0.00119 0.00375
F14 4 -0.031515 0.275544 0.616640 11.00000 0.02289 0.05767 =
0.02211 -0.00627 -0.00814 0.00752
F15 4 -0.222344 0.297022 0.641449 11.00000 0.03254 0.06814 =
0.01963 -0.00711 0.00369 0.01577
F16 4 -0.313279 0.377295 0.540567 11.00000 0.02355 0.03306 =
0.04461 -0.00662 -0.00018 0.00941
F17 4 -0.189445 0.376059 0.461252 11.00000 0.04568 0.02832 =
0.03495 0.00596 0.00448 0.00190
F18 4 -0.110397 0.386665 0.560069 11.00000 0.02682 0.03303 =
0.04593 -0.01526 -0.00145 -0.00434
C5 1 -0.187320 0.282849 0.527509 11.00000 0.01750 0.02237 =
0.01766 -0.00027 -0.00199 0.00127
C6 1 -0.315961 0.251666 0.503981 11.00000 0.02208 0.02832 =
0.02383 0.00048 0.00090 0.00066
C7 1 -0.154317 0.264427 0.600368 11.00000 0.02017 0.03750 =
0.02244 -0.00181 -0.00026 0.00595
C8 1 -0.201067 0.356753 0.522179 11.00000 0.02167 0.02902 =
0.02941 -0.00589 0.00037 0.00036
C1 1 0.223141 0.375178 0.503818 11.00000 0.01566 0.02218 =
0.02107 0.00104 -0.00348 -0.00053
C2 1 0.325780 0.359141 0.456111 11.00000 0.02157 0.02862 =
0.03027 -0.00071 -0.00038 -0.00059
F1 4 0.290691 0.379726 0.395764 11.00000 0.03935 0.04638 =
0.02531 0.00200 0.00756 -0.00333
F2 4 0.342782 0.296341 0.451995 11.00000 0.02510 0.03091 =
0.04948 -0.00953 0.00443 0.00466
F3 4 0.439101 0.385304 0.473512 11.00000 0.01753 0.04352 =
0.05141 -0.00541 0.00373 -0.00643
C3 1 0.178857 0.445109 0.492599 11.00000 0.02224 0.02551 =
0.02731 0.00167 -0.00198 -0.00082
F4 4 0.100281 0.449627 0.439087 11.00000 0.03711 0.03268 =
0.03461 0.00785 -0.01233 0.00734
F5 4 0.116027 0.466251 0.542724 11.00000 0.03130 0.02827 =
0.03900 -0.00871 0.00248 0.00370
F6 4 0.276150 0.485252 0.485742 11.00000 0.03305 0.02487 =
0.04651 0.00510 0.00086 -0.00680
C4 1 0.282165 0.368631 0.575532 11.00000 0.02737 0.02972 =
0.02611 0.00062 -0.00753 -0.00361
F7 4 0.358325 0.417829 0.593767 11.00000 0.03452 0.03946 =
0.03401 -0.00363 -0.01521 -0.00994
F8 4 0.351893 0.315205 0.582802 11.00000 0.03637 0.03413 =
0.04113 0.00793 -0.02042 0.00474
F9 4 0.192067 0.365522 0.617269 11.00000 0.04146 0.05393 =
0.02012 0.00219 0.00002 -0.00935
C34 1 0.369705 0.548727 0.213197 11.00000 0.01997 0.02249 =
0.03076 -0.00483 -0.00288 0.00111
AFIX 43
H34 2 0.340371 0.506496 0.203858 11.00000 -1.20000
AFIX 0
C33 1 0.380570 0.569531 0.277905 11.00000 0.01595 0.03247 =
0.02434 0.00125 -0.00203 0.00419
C32 1 0.425169 0.631358 0.290541 11.00000 0.01542 0.03211 =
0.02656 -0.00928 -0.00400 0.00558
AFIX 43
H32 2 0.435581 0.645812 0.334521 11.00000 -1.20000
AFIX 0
C35 1 0.400682 0.588146 0.161619 11.00000 0.01783 0.02846 =
0.02230 -0.00167 -0.00586 0.00291
C30 1 0.443761 0.649857 0.176365 11.00000 0.02024 0.02432 =
0.02616 0.00450 -0.00253 0.00413
AFIX 43
H30 2 0.466096 0.677175 0.141971 11.00000 -1.20000
AFIX 0
C36 1 0.383703 0.565136 0.092080 11.00000 0.04290 0.03599 =
0.02255 -0.00270 -0.00386 0.00018
AFIX 137
H36A 2 0.294850 0.571445 0.075385 11.00000 -1.50000
H36B 2 0.405081 0.519563 0.090358 11.00000 -1.50000
H36C 2 0.440111 0.589402 0.065167 11.00000 -1.50000
AFIX 0
C31 1 0.454829 0.672447 0.240679 11.00000 0.01654 0.02494 =
0.03573 -0.00430 -0.00382 0.00409
C37 1 0.341150 0.527440 0.332522 11.00000 0.02655 0.04346 =
0.02844 0.00164 0.00199 -0.00430
AFIX 137
H37A 2 0.409001 0.526870 0.367900 11.00000 -1.50000
H37B 2 0.326196 0.483861 0.316092 11.00000 -1.50000
H37C 2 0.262597 0.544192 0.349121 11.00000 -1.50000
AFIX 0
C38 1 0.494303 0.740496 0.255560 11.00000 0.03639 0.02792 =
0.04823 -0.00738 -0.00692 -0.00106
AFIX 137
H38A 2 0.530222 0.759352 0.217171 11.00000 -1.50000
H38B 2 0.558658 0.741083 0.292597 11.00000 -1.50000
H38C 2 0.419702 0.765312 0.266591 11.00000 -1.50000
AFIX 0
C21 1 0.721945 0.447951 0.167553 11.00000 0.02895 0.02285 =
0.02620 -0.00348 -0.00155 0.00708
C20 1 0.838299 0.474760 0.190372 11.00000 0.02345 0.03004 =
0.02891 0.00413 0.00469 0.00693
AFIX 43
H20 2 0.894192 0.490747 0.159810 11.00000 -1.20000
AFIX 0
C23 1 0.673436 0.429169 0.280515 11.00000 0.03009 0.01943 =
0.02962 0.00333 0.00332 0.00506
C25 1 0.874370 0.478621 0.256916 11.00000 0.01974 0.02796 =
0.03492 0.00298 -0.00733 0.00372
C22 1 0.641003 0.425688 0.213103 11.00000 0.02678 0.02173 =
0.03419 -0.00073 -0.00335 0.00181
AFIX 43
H22 2 0.561283 0.407559 0.198146 11.00000 -1.20000
AFIX 0
C28 1 0.685659 0.443539 0.095306 11.00000 0.05026 0.03684 =
0.02582 -0.00655 -0.00448 0.00290
AFIX 137
H28A 2 0.672270 0.486648 0.077319 11.00000 -1.50000
H28B 2 0.606834 0.418689 0.088044 11.00000 -1.50000
H28C 2 0.754260 0.422411 0.073537 11.00000 -1.50000
AFIX 0
C27 1 0.588439 0.401777 0.328925 11.00000 0.04256 0.04062 =
0.03932 0.00850 0.00633 -0.00200
AFIX 137
H27A 2 0.582501 0.431808 0.365277 11.00000 -1.50000
H27B 2 0.623930 0.361114 0.345619 11.00000 -1.50000
H27C 2 0.503219 0.394469 0.307585 11.00000 -1.50000
AFIX 0
C24 1 0.790626 0.456427 0.301107 11.00000 0.03211 0.02719 =
0.02314 0.00019 -0.00474 0.00905
AFIX 43
H24 2 0.813754 0.459897 0.346612 11.00000 -1.20000
AFIX 0
C26 1 1.002704 0.505424 0.281377 11.00000 0.02883 0.06245 =
0.05045 0.00721 -0.01299 -0.00249
AFIX 137
H26A 2 1.045619 0.523155 0.244543 11.00000 -1.50000
H26B 2 1.055140 0.471226 0.302028 11.00000 -1.50000
H26C 2 0.990520 0.539262 0.313413 11.00000 -1.50000
AFIX 0
RESI 1 CCF3
PART 1 21
O1 3 0.157034 0.209303 0.526987 21.00000 0.02290 0.01854 =
0.02024 -0.00272 0.00061 0.00702
C1 1 0.198924 0.149501 0.543934 21.00000 0.02042 0.01328 =
0.02551 0.00269 -0.00452 -0.00369
C2 1 0.283495 0.124820 0.490346 21.00000 0.04415 0.02527 =
0.02880 0.00167 -0.00040 0.00879
F1 4 0.356079 0.075059 0.510660 21.00000 0.04680 0.02795 =
0.02756 -0.00401 -0.00109 0.01257
F2 4 0.359587 0.170574 0.471352 21.00000 0.03966 0.03647 =
0.04562 0.00742 0.01860 0.01182
F3 4 0.212190 0.104131 0.438109 21.00000 0.07988 0.03917 =
0.02893 -0.01179 -0.02107 0.02432
C3 1 0.086376 0.103363 0.549724 21.00000 0.02202 0.03151 =
0.06369 0.01467 -0.00611 0.00072
F4 4 0.116692 0.041286 0.547341 21.00000 0.03274 0.02737 =
0.10682 0.02075 -0.00839 -0.00194
F5 4 -0.004988 0.114179 0.502041 21.00000 0.03129 0.03553 =
0.09741 0.00895 -0.03336 -0.00876
F6 4 0.032538 0.113014 0.606758 21.00000 0.04067 0.05287 =
0.08384 0.03216 0.03070 0.00247
C4 1 0.280608 0.152857 0.609877 21.00000 0.03663 0.02719 =
0.02397 0.00616 -0.00710 0.00764
F7 4 0.222275 0.187998 0.652487 21.00000 0.06647 0.04863 =
0.01636 0.00446 -0.00456 0.02286
F8 4 0.298250 0.094450 0.636824 21.00000 0.04968 0.03156 =
0.02767 0.01224 -0.00834 0.01310
F9 4 0.394933 0.177213 0.602431 21.00000 0.02826 0.03939 =
0.04497 -0.00388 -0.01890 0.00193
PART 0
RESI 0
RESI 2 CCF3
PART 2 -21
O1 3 0.142141 0.207281 0.533641 -21.00000 0.02290 0.02740 =
0.01053 0.00720 0.00036 0.00563
C1 1 0.182648 0.146456 0.545549 -21.00000 0.01893 0.02594 =
0.02031 -0.00019 -0.00484 0.00936
C2 1 0.192984 0.140449 0.621265 -21.00000 0.04315 0.02747 =
0.02385 0.00686 -0.00757 0.00126
F1 4 0.245205 0.192674 0.649231 -21.00000 0.05143 0.03826 =
0.03193 -0.00579 -0.01865 -0.00485
F2 4 0.264027 0.090306 0.642441 -21.00000 0.06073 0.04450 =
0.03972 0.01630 -0.01260 0.01460
F3 4 0.078582 0.131920 0.643529 -21.00000 0.05691 0.04955 =
0.03374 0.01040 0.01881 0.00375
C3 1 0.091542 0.095062 0.515334 -21.00000 0.02780 0.03105 =
0.03622 0.00015 -0.00420 0.00231
F4 4 0.107933 0.085470 0.452542 -21.00000 0.05359 0.03858 =
0.03371 -0.01253 -0.00959 0.00645
F5 4 -0.029902 0.112024 0.519910 -21.00000 0.02234 0.04392 =
0.06318 -0.00456 -0.00580 -0.00361
F6 4 0.109352 0.039100 0.546088 -21.00000 0.05363 0.02466 =
0.04643 -0.00160 -0.00624 -0.00337
C4 1 0.316387 0.137078 0.519902 -21.00000 0.03116 0.02615 =
0.05093 0.00984 0.00709 0.00398
F7 4 0.319119 0.157467 0.458245 -21.00000 0.04376 0.04441 =
0.04485 0.01680 0.01959 0.01340
F8 4 0.353688 0.075732 0.521565 -21.00000 0.02966 0.03601 =
0.05482 0.01221 0.00815 0.02092
F9 4 0.405819 0.168092 0.556659 -21.00000 0.02247 0.03769 =
0.09070 0.00429 -0.00681 -0.00325
PART 0
RESI 0
RESI 3 CF3
PART 1 31
O1 3 0.087763 0.232808 0.398354 31.00000 0.01707 0.02924 =
0.00692 -0.00661 0.00156 0.00658
C1 1 0.036610 0.231570 0.336510 31.00000 0.01434 0.02998 =
0.01797 0.00134 -0.00911 0.00584
C2 1 0.150502 0.233262 0.294438 31.00000 0.03946 0.03987 =
0.01789 -0.00400 -0.00262 0.00844
F1 4 0.122782 0.211275 0.232658 31.00000 0.03961 0.06075 =
0.01181 -0.00492 0.00173 0.00327
F2 4 0.246159 0.194445 0.319696 31.00000 0.02778 0.05311 =
0.02912 -0.00355 -0.00327 0.01729
F3 4 0.196682 0.292032 0.290371 31.00000 0.04403 0.04759 =
0.02854 0.00203 0.00562 -0.01235
C3 1 -0.052849 0.288661 0.318395 31.00000 0.03382 0.03990 =
0.02033 -0.00385 -0.00609 0.01178
F4 4 -0.005258 0.342945 0.346650 31.00000 0.04999 0.02714 =
0.02833 -0.00376 -0.01206 0.01276
F5 4 -0.067147 0.301053 0.253782 31.00000 0.04179 0.03970 =
0.01625 0.00060 -0.00415 0.01292
F6 4 -0.169084 0.279883 0.339273 31.00000 0.02378 0.06496 =
0.03144 0.00001 -0.00463 0.01704
C4 1 -0.039299 0.168627 0.325762 31.00000 0.03270 0.04277 =
0.02352 -0.00208 -0.01140 -0.00496
F7 4 -0.114803 0.157982 0.372858 31.00000 0.02849 0.05143 =
0.02641 -0.00326 0.00129 -0.01742
F8 4 -0.112445 0.168653 0.268184 31.00000 0.05470 0.04945 =
0.02846 0.00086 -0.02237 -0.00846
F9 4 0.041330 0.118693 0.324876 31.00000 0.05446 0.03222 =
0.03789 -0.00744 -0.01048 0.00542
RESI 0
PART 0
HKLF 4
REM p21c in P2(1)/c
REM wR2 = 0.1005, GooF = S = 1.016, Restrained GooF = 0.950 for all data
REM R1 = 0.0400 for 7085 Fo > 4sig(Fo) and 0.0794 for all 10786 data
REM 945 parameters refined using 1842 restraints
END
WGHT 0.0491 0.0000
REM Highest difference peak 0.407, deepest hole -0.691, 1-sigma level 0.073
Q1 1 0.6917 0.6019 0.2177 11.00000 0.04 0.41
Q2 1 0.7505 0.5648 0.2191 11.00000 0.04 0.36
Q3 1 0.6807 0.5284 0.2072 11.00000 0.04 0.36
Q4 1 0.7404 0.4707 0.0667 11.00000 0.04 0.34
Q5 1 0.2757 0.3719 0.4871 11.00000 0.04 0.33
Q6 1 0.6861 0.3929 0.0902 11.00000 0.04 0.33
Q7 1 0.5916 0.5882 0.2738 11.00000 0.04 0.32
Q8 1 0.6394 0.4371 0.3133 11.00000 0.04 0.31
Q9 1 -0.1805 0.3161 0.5155 11.00000 0.04 0.31
Q10 1 0.1831 0.3570 0.4989 11.00000 0.04 0.31
Q11 1 -0.1286 0.2541 0.4775 11.00000 0.04 0.30
Q12 1 0.5863 0.6686 0.2340 11.00000 0.04 0.30
Q13 1 0.5935 0.5392 0.2790 11.00000 0.04 0.30
Q14 1 0.1384 0.3035 0.4745 11.00000 0.04 0.30
Q15 1 -0.1350 0.2675 0.5111 11.00000 0.04 0.30
Q16 1 0.5875 0.5160 0.2605 11.00000 0.04 0.29
Q17 1 0.3483 0.5661 0.2460 11.00000 0.04 0.29
Q18 1 0.8796 0.5411 0.3471 11.00000 0.04 0.28
Q19 1 -0.1711 0.2796 0.5594 11.00000 0.04 0.28
Q20 1 -0.1122 0.2225 0.4997 11.00000 0.04 0.27
ShelXFile-21/tests/resources/complete_run/test-orig.ins 0000664 0000000 0000000 00000043521 14761331470 0023434 0 ustar 00root root 0000000 0000000 TITL p21c in P2(1)/c
created by SHELXL-2018/3 at 16:18:25 on 03-May-2018
CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90
ZERR 4 0.0003 0.0005 0.0005 0 0.001 0
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H O F Al Ga
UNIT 1 2 3 4 5 6
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 10
PLAN 20
TEMP -173.18
ACTA 45
SIZE 0.12 0.23 0.33
DELU 0.04
BOND $H
fmap 2
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]- REM =
from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM doi:10.1107/S1600576715005580
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
DEFS 0.0234 0.123 0.0123 0.0456 1.23
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
DFIX_CCF3 1.44 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
REM For further cards:
WGHT 0.049 0.0
FVAR 0.08684 0.48096 0.55764
RESI 4 CCF3
PART 2 -31
O1 3 0.074835 0.238436 0.402457 -31.00000 0.01579 0.03095 =
0.01852 -0.00468 -0.00210 0.01153
C1 1 0.028576 0.234542 0.337234 -31.00000 0.02311 0.03617 =
0.01096 -0.01000 0.00201 0.00356
C2 1 0.121540 0.194460 0.298291 -31.00000 0.02960 0.04586 =
0.01555 -0.00485 -0.00023 0.01102
F1 4 0.241900 0.211233 0.314197 -31.00000 0.02029 0.06494 =
0.02841 -0.00285 0.00512 0.01642
F2 4 0.098797 0.200975 0.234210 -31.00000 0.03990 0.07427 =
0.01638 -0.00978 0.00426 0.01510
F3 4 0.112375 0.132048 0.311380 -31.00000 0.05736 0.03839 =
0.03444 -0.00580 0.00169 0.01890
C3 1 -0.103502 0.202241 0.332346 -31.00000 0.02864 0.06150 =
0.01464 -0.00621 -0.00347 -0.00667
F4 4 -0.194239 0.242467 0.347077 -31.00000 0.01934 0.08422 =
0.03135 -0.01447 -0.00634 0.00704
F5 4 -0.106378 0.152755 0.373514 -31.00000 0.05083 0.07303 =
0.05196 0.01867 -0.01209 -0.02261
F6 4 -0.132107 0.178669 0.272635 -31.00000 0.03544 0.08301 =
0.02571 -0.02102 -0.00635 -0.01918
C4 1 0.018702 0.302508 0.307595 -31.00000 0.04608 0.04134 =
0.01911 -0.00021 -0.00914 0.00573
F7 4 -0.033689 0.340543 0.350061 -31.00000 0.06375 0.04441 =
0.03864 -0.00811 -0.01437 0.02588
F8 4 -0.057354 0.300876 0.252663 -31.00000 0.07921 0.07333 =
0.03022 0.00207 -0.02887 0.02608
F9 4 0.130286 0.325479 0.293388 -31.00000 0.06204 0.04346 =
0.03540 0.00835 -0.00140 -0.01178
PART 0
RESI 0
REM REM DSR PUT OC(CF3)3 WITH O1 C1 C4 ON O1_3A C1_3A Q6 PART 2 OCC -31
REM
GA1 6 0.639514 0.561736 0.237758 11.00000 0.02411 0.02509 =
0.02492 0.00001 -0.00158 0.00159
AL1 5 0.064280 0.260190 0.478723 11.00000 0.01606 0.01976 =
0.01375 -0.00004 -0.00222 0.00123
O1 3 0.120468 0.336570 0.494134 11.00000 0.01597 0.02185 =
0.02314 -0.00117 -0.00224 -0.00158
O2 3 -0.097347 0.260917 0.489316 11.00000 0.01699 0.02604 =
0.01664 -0.00417 0.00042 0.00073
F10 4 -0.362557 0.278255 0.447769 11.00000 0.02264 0.04202 =
0.02730 0.00098 -0.01012 0.00187
F11 4 -0.404368 0.257817 0.547035 11.00000 0.02061 0.04886 =
0.03559 -0.00164 0.00539 -0.00228
F12 4 -0.301423 0.189573 0.492527 11.00000 0.02693 0.02714 =
0.04242 -0.00400 -0.00182 -0.00533
F13 4 -0.175185 0.202425 0.610083 11.00000 0.04034 0.04367 =
0.02847 0.01315 0.00119 0.00375
F14 4 -0.031515 0.275544 0.616640 11.00000 0.02289 0.05767 =
0.02211 -0.00627 -0.00814 0.00752
F15 4 -0.222344 0.297022 0.641449 11.00000 0.03254 0.06814 =
0.01963 -0.00711 0.00369 0.01577
F16 4 -0.313279 0.377295 0.540567 11.00000 0.02355 0.03306 =
0.04461 -0.00662 -0.00018 0.00941
F17 4 -0.189445 0.376059 0.461252 11.00000 0.04568 0.02832 =
0.03495 0.00596 0.00448 0.00190
F18 4 -0.110397 0.386665 0.560069 11.00000 0.02682 0.03303 =
0.04593 -0.01526 -0.00145 -0.00434
C5 1 -0.187320 0.282849 0.527509 11.00000 0.01750 0.02237 =
0.01766 -0.00027 -0.00199 0.00127
C6 1 -0.315961 0.251666 0.503981 11.00000 0.02208 0.02832 =
0.02383 0.00048 0.00090 0.00066
C7 1 -0.154317 0.264427 0.600368 11.00000 0.02017 0.03750 =
0.02244 -0.00181 -0.00026 0.00595
C8 1 -0.201067 0.356753 0.522179 11.00000 0.02167 0.02902 =
0.02941 -0.00589 0.00037 0.00036
C1 1 0.223141 0.375178 0.503818 11.00000 0.01566 0.02218 =
0.02107 0.00104 -0.00348 -0.00053
C2 1 0.325780 0.359141 0.456111 11.00000 0.02157 0.02862 =
0.03027 -0.00071 -0.00038 -0.00059
F1 4 0.290691 0.379726 0.395764 11.00000 0.03935 0.04638 =
0.02531 0.00200 0.00756 -0.00333
F2 4 0.342782 0.296341 0.451995 11.00000 0.02510 0.03091 =
0.04948 -0.00953 0.00443 0.00466
F3 4 0.439101 0.385304 0.473512 11.00000 0.01753 0.04352 =
0.05141 -0.00541 0.00373 -0.00643
C3 1 0.178857 0.445109 0.492599 11.00000 0.02224 0.02551 =
0.02731 0.00167 -0.00198 -0.00082
F4 4 0.100281 0.449627 0.439087 11.00000 0.03711 0.03268 =
0.03461 0.00785 -0.01233 0.00734
F5 4 0.116027 0.466251 0.542724 11.00000 0.03130 0.02827 =
0.03900 -0.00871 0.00248 0.00370
F6 4 0.276150 0.485252 0.485742 11.00000 0.03305 0.02487 =
0.04651 0.00510 0.00086 -0.00680
C4 1 0.282165 0.368631 0.575532 11.00000 0.02737 0.02972 =
0.02611 0.00062 -0.00753 -0.00361
F7 4 0.358325 0.417829 0.593767 11.00000 0.03452 0.03946 =
0.03401 -0.00363 -0.01521 -0.00994
F8 4 0.351893 0.315205 0.582802 11.00000 0.03637 0.03413 =
0.04113 0.00793 -0.02042 0.00474
F9 4 0.192067 0.365522 0.617269 11.00000 0.04146 0.05393 =
0.02012 0.00219 0.00002 -0.00935
C34 1 0.369705 0.548727 0.213197 11.00000 0.01997 0.02249 =
0.03076 -0.00483 -0.00288 0.00111
AFIX 43
H34 2 0.340371 0.506496 0.203858 11.00000 -1.20000
AFIX 0
C33 1 0.380570 0.569531 0.277905 11.00000 0.01595 0.03247 =
0.02434 0.00125 -0.00203 0.00419
C32 1 0.425169 0.631358 0.290541 11.00000 0.01542 0.03211 =
0.02656 -0.00928 -0.00400 0.00558
AFIX 43
H32 2 0.435581 0.645812 0.334521 11.00000 -1.20000
AFIX 0
C35 1 0.400682 0.588146 0.161619 11.00000 0.01783 0.02846 =
0.02230 -0.00167 -0.00586 0.00291
C30 1 0.443761 0.649857 0.176365 11.00000 0.02024 0.02432 =
0.02616 0.00450 -0.00253 0.00413
AFIX 43
H30 2 0.466096 0.677175 0.141971 11.00000 -1.20000
AFIX 0
C36 1 0.383703 0.565136 0.092080 11.00000 0.04290 0.03599 =
0.02255 -0.00270 -0.00386 0.00018
AFIX 137
H36A 2 0.294850 0.571445 0.075385 11.00000 -1.50000
H36B 2 0.405081 0.519563 0.090358 11.00000 -1.50000
H36C 2 0.440111 0.589402 0.065167 11.00000 -1.50000
AFIX 0
C31 1 0.454829 0.672447 0.240679 11.00000 0.01654 0.02494 =
0.03573 -0.00430 -0.00382 0.00409
C37 1 0.341150 0.527440 0.332522 11.00000 0.02655 0.04346 =
0.02844 0.00164 0.00199 -0.00430
AFIX 137
H37A 2 0.409001 0.526870 0.367900 11.00000 -1.50000
H37B 2 0.326196 0.483861 0.316092 11.00000 -1.50000
H37C 2 0.262597 0.544192 0.349121 11.00000 -1.50000
AFIX 0
C38 1 0.494303 0.740496 0.255560 11.00000 0.03639 0.02792 =
0.04823 -0.00738 -0.00692 -0.00106
AFIX 137
H38A 2 0.530222 0.759352 0.217171 11.00000 -1.50000
H38B 2 0.558658 0.741083 0.292597 11.00000 -1.50000
H38C 2 0.419702 0.765312 0.266591 11.00000 -1.50000
AFIX 0
C21 1 0.721945 0.447951 0.167553 11.00000 0.02895 0.02285 =
0.02620 -0.00348 -0.00155 0.00708
C20 1 0.838299 0.474760 0.190372 11.00000 0.02345 0.03004 =
0.02891 0.00413 0.00469 0.00693
AFIX 43
H20 2 0.894192 0.490747 0.159810 11.00000 -1.20000
AFIX 0
C23 1 0.673436 0.429169 0.280515 11.00000 0.03009 0.01943 =
0.02962 0.00333 0.00332 0.00506
C25 1 0.874370 0.478621 0.256916 11.00000 0.01974 0.02796 =
0.03492 0.00298 -0.00733 0.00372
C22 1 0.641003 0.425688 0.213103 11.00000 0.02678 0.02173 =
0.03419 -0.00073 -0.00335 0.00181
AFIX 43
H22 2 0.561283 0.407559 0.198146 11.00000 -1.20000
AFIX 0
C28 1 0.685659 0.443539 0.095306 11.00000 0.05026 0.03684 =
0.02582 -0.00655 -0.00448 0.00290
AFIX 137
H28A 2 0.672270 0.486648 0.077319 11.00000 -1.50000
H28B 2 0.606834 0.418689 0.088044 11.00000 -1.50000
H28C 2 0.754260 0.422411 0.073537 11.00000 -1.50000
AFIX 0
C27 1 0.588439 0.401777 0.328925 11.00000 0.04256 0.04062 =
0.03932 0.00850 0.00633 -0.00200
AFIX 137
H27A 2 0.582501 0.431808 0.365277 11.00000 -1.50000
H27B 2 0.623930 0.361114 0.345619 11.00000 -1.50000
H27C 2 0.503219 0.394469 0.307585 11.00000 -1.50000
AFIX 0
C24 1 0.790626 0.456427 0.301107 11.00000 0.03211 0.02719 =
0.02314 0.00019 -0.00474 0.00905
AFIX 43
H24 2 0.813754 0.459897 0.346612 11.00000 -1.20000
AFIX 0
C26 1 1.002704 0.505424 0.281377 11.00000 0.02883 0.06245 =
0.05045 0.00721 -0.01299 -0.00249
AFIX 137
H26A 2 1.045619 0.523155 0.244543 11.00000 -1.50000
H26B 2 1.055140 0.471226 0.302028 11.00000 -1.50000
H26C 2 0.990520 0.539262 0.313413 11.00000 -1.50000
AFIX 0
RESI 1 CCF3
PART 1 21
O1 3 0.157034 0.209303 0.526987 21.00000 0.02290 0.01854 =
0.02024 -0.00272 0.00061 0.00702
C1 1 0.198924 0.149501 0.543934 21.00000 0.02042 0.01328 =
0.02551 0.00269 -0.00452 -0.00369
C2 1 0.283495 0.124820 0.490346 21.00000 0.04415 0.02527 =
0.02880 0.00167 -0.00040 0.00879
F1 4 0.356079 0.075059 0.510660 21.00000 0.04680 0.02795 =
0.02756 -0.00401 -0.00109 0.01257
F2 4 0.359587 0.170574 0.471352 21.00000 0.03966 0.03647 =
0.04562 0.00742 0.01860 0.01182
F3 4 0.212190 0.104131 0.438109 21.00000 0.07988 0.03917 =
0.02893 -0.01179 -0.02107 0.02432
C3 1 0.086376 0.103363 0.549724 21.00000 0.02202 0.03151 =
0.06369 0.01467 -0.00611 0.00072
F4 4 0.116692 0.041286 0.547341 21.00000 0.03274 0.02737 =
0.10682 0.02075 -0.00839 -0.00194
F5 4 -0.004988 0.114179 0.502041 21.00000 0.03129 0.03553 =
0.09741 0.00895 -0.03336 -0.00876
F6 4 0.032538 0.113014 0.606758 21.00000 0.04067 0.05287 =
0.08384 0.03216 0.03070 0.00247
C4 1 0.280608 0.152857 0.609877 21.00000 0.03663 0.02719 =
0.02397 0.00616 -0.00710 0.00764
F7 4 0.222275 0.187998 0.652487 21.00000 0.06647 0.04863 =
0.01636 0.00446 -0.00456 0.02286
F8 4 0.298250 0.094450 0.636824 21.00000 0.04968 0.03156 =
0.02767 0.01224 -0.00834 0.01310
F9 4 0.394933 0.177213 0.602431 21.00000 0.02826 0.03939 =
0.04497 -0.00388 -0.01890 0.00193
PART 0
RESI 0
RESI 2 CCF3
PART 2 -21
O1 3 0.142141 0.207281 0.533641 -21.00000 0.02290 0.02740 =
0.01053 0.00720 0.00036 0.00563
C1 1 0.182648 0.146456 0.545549 -21.00000 0.01893 0.02594 =
0.02031 -0.00019 -0.00484 0.00936
C2 1 0.192984 0.140449 0.621265 -21.00000 0.04315 0.02747 =
0.02385 0.00686 -0.00757 0.00126
F1 4 0.245205 0.192674 0.649231 -21.00000 0.05143 0.03826 =
0.03193 -0.00579 -0.01865 -0.00485
F2 4 0.264027 0.090306 0.642441 -21.00000 0.06073 0.04450 =
0.03972 0.01630 -0.01260 0.01460
F3 4 0.078582 0.131920 0.643529 -21.00000 0.05691 0.04955 =
0.03374 0.01040 0.01881 0.00375
C3 1 0.091542 0.095062 0.515334 -21.00000 0.02780 0.03105 =
0.03622 0.00015 -0.00420 0.00231
F4 4 0.107933 0.085470 0.452542 -21.00000 0.05359 0.03858 =
0.03371 -0.01253 -0.00959 0.00645
F5 4 -0.029902 0.112024 0.519910 -21.00000 0.02234 0.04392 =
0.06318 -0.00456 -0.00580 -0.00361
F6 4 0.109352 0.039100 0.546088 -21.00000 0.05363 0.02466 =
0.04643 -0.00160 -0.00624 -0.00337
C4 1 0.316387 0.137078 0.519902 -21.00000 0.03116 0.02615 =
0.05093 0.00984 0.00709 0.00398
F7 4 0.319119 0.157467 0.458245 -21.00000 0.04376 0.04441 =
0.04485 0.01680 0.01959 0.01340
F8 4 0.353688 0.075732 0.521565 -21.00000 0.02966 0.03601 =
0.05482 0.01221 0.00815 0.02092
F9 4 0.405819 0.168092 0.556659 -21.00000 0.02247 0.03769 =
0.09070 0.00429 -0.00681 -0.00325
PART 0
RESI 0
RESI 3 CF3
PART 1 31
O1 3 0.087763 0.232808 0.398354 31.00000 0.01707 0.02924 =
0.00692 -0.00661 0.00156 0.00658
C1 1 0.036610 0.231570 0.336510 31.00000 0.01434 0.02998 =
0.01797 0.00134 -0.00911 0.00584
C2 1 0.150502 0.233262 0.294438 31.00000 0.03946 0.03987 =
0.01789 -0.00400 -0.00262 0.00844
F1 4 0.122782 0.211275 0.232658 31.00000 0.03961 0.06075 =
0.01181 -0.00492 0.00173 0.00327
F2 4 0.246159 0.194445 0.319696 31.00000 0.02778 0.05311 =
0.02912 -0.00355 -0.00327 0.01729
F3 4 0.196682 0.292032 0.290371 31.00000 0.04403 0.04759 =
0.02854 0.00203 0.00562 -0.01235
C3 1 -0.052849 0.288661 0.318395 31.00000 0.03382 0.03990 =
0.02033 -0.00385 -0.00609 0.01178
F4 4 -0.005258 0.342945 0.346650 31.00000 0.04999 0.02714 =
0.02833 -0.00376 -0.01206 0.01276
F5 4 -0.067147 0.301053 0.253782 31.00000 0.04179 0.03970 =
0.01625 0.00060 -0.00415 0.01292
F6 4 -0.169084 0.279883 0.339273 31.00000 0.02378 0.06496 =
0.03144 0.00001 -0.00463 0.01704
C4 1 -0.039299 0.168627 0.325762 31.00000 0.03270 0.04277 =
0.02352 -0.00208 -0.01140 -0.00496
F7 4 -0.114803 0.157982 0.372858 31.00000 0.02849 0.05143 =
0.02641 -0.00326 0.00129 -0.01742
F8 4 -0.112445 0.168653 0.268184 31.00000 0.05470 0.04945 =
0.02846 0.00086 -0.02237 -0.00846
F9 4 0.041330 0.118693 0.324876 31.00000 0.05446 0.03222 =
0.03789 -0.00744 -0.01048 0.00542
RESI 0
PART 0
HKLF 4
REM p21c in P2(1)/c
REM wR2 = 0.1005, GooF = S = 1.016, Restrained GooF = 0.950 for all data
REM R1 = 0.0400 for 7085 Fo > 4sig(Fo) and 0.0794 for all 10786 data
REM 945 parameters refined using 1842 restraints
END
WGHT 0.0491 0.0
REM Highest difference peak 0.407, deepest hole -0.691, 1-sigma level 0.073
Q1 1 0.6917 0.6019 0.2177 11.00000 0.04 0.41
Q2 1 0.7505 0.5648 0.2191 11.00000 0.04 0.36
Q3 1 0.6807 0.5284 0.2072 11.00000 0.04 0.36
Q4 1 0.7404 0.4707 0.0667 11.00000 0.04 0.34
Q5 1 0.2757 0.3719 0.4871 11.00000 0.04 0.33
Q6 1 0.6861 0.3929 0.0902 11.00000 0.04 0.33
Q7 1 0.5916 0.5882 0.2738 11.00000 0.04 0.32
Q8 1 0.6394 0.4371 0.3133 11.00000 0.04 0.31
Q9 1 -0.1805 0.3161 0.5155 11.00000 0.04 0.31
Q10 1 0.1831 0.3570 0.4989 11.00000 0.04 0.31
Q11 1 -0.1286 0.2541 0.4775 11.00000 0.04 0.30
Q12 1 0.5863 0.6686 0.2340 11.00000 0.04 0.30
Q13 1 0.5935 0.5392 0.2790 11.00000 0.04 0.30
Q14 1 0.1384 0.3035 0.4745 11.00000 0.04 0.30
Q15 1 -0.1350 0.2675 0.5111 11.00000 0.04 0.30
Q16 1 0.5875 0.5160 0.2605 11.00000 0.04 0.29
Q17 1 0.3483 0.5661 0.2460 11.00000 0.04 0.29
Q18 1 0.8796 0.5411 0.3471 11.00000 0.04 0.28
Q19 1 -0.1711 0.2796 0.5594 11.00000 0.04 0.28
Q20 1 -0.1122 0.2225 0.4997 11.00000 0.04 0.27
ShelXFile-21/tests/resources/include_some.dfx 0000664 0000000 0000000 00000000020 14761331470 0021444 0 ustar 00root root 0000000 0000000 SADI C1 C2 C2 C3 ShelXFile-21/tests/resources/jkd77.res 0000664 0000000 0000000 00000014524 14761331470 0017752 0 ustar 00root root 0000000 0000000 TITL P21n in P2(1)/n
CELL 0.71073 9.9199 9.5808 18.1079 90.000 105.506 90.000
ZERR 4.00 0.0012 0.0011 0.0022 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 88 80 8
L.S. 15
ACTA
BOND $H
FMAP 2
HTAB
PLAN 20
CONF
TEMP -173
WGHT 0.079100 0.773600
FVAR 0.15916
N1 3 0.560600 0.373727 0.162013 11.00000 0.02436 0.01465 =
0.02743 0.00111 0.00668 0.00230
N2 3 0.077011 0.748063 0.114140 11.00000 0.02470 0.01305 =
0.02799 -0.00101 0.00671 0.00028
C1 1 0.498013 0.502539 0.142184 11.00000 0.02805 0.01321 =
0.02703 0.00093 0.00508 0.00195
AFIX 43
H1 2 0.537231 0.578391 0.121223 11.00000 -1.20000
AFIX 0
C2 1 0.370884 0.502598 0.157687 11.00000 0.02358 0.01666 =
0.02460 -0.00151 0.00335 0.00296
C3 1 0.354551 0.367870 0.188353 11.00000 0.02593 0.02102 =
0.02626 -0.00029 0.00705 0.00066
AFIX 43
H3 2 0.276016 0.337170 0.204598 11.00000 -1.20000
AFIX 0
C4 1 0.471661 0.290937 0.190220 11.00000 0.02755 0.01771 =
0.02349 0.00026 0.00546 0.00018
C5 1 0.130626 0.614118 0.129442 11.00000 0.02744 0.01189 =
0.02589 0.00031 0.00659 0.00224
AFIX 43
H5 2 0.077415 0.532137 0.130703 11.00000 -1.20000
AFIX 0
C6 1 0.272403 0.619849 0.142361 11.00000 0.02586 0.01791 =
0.02301 -0.00026 0.00594 0.00362
C7 1 0.306778 0.762291 0.133755 11.00000 0.02381 0.01952 =
0.02767 -0.00073 0.00413 -0.00067
AFIX 43
H7 2 0.398252 0.797901 0.139046 11.00000 -1.20000
AFIX 0
C8 1 0.187014 0.838730 0.116726 11.00000 0.02671 0.01704 =
0.02577 -0.00208 0.00484 -0.00254
C9 1 0.168265 0.991339 0.101432 11.00000 0.03122 0.01575 =
0.04044 0.00288 0.00360 -0.00041
AFIX 137
H9A 2 0.158857 1.038940 0.147698 11.00000 -1.50000
H9B 2 0.083829 1.007092 0.059522 11.00000 -1.50000
H9C 2 0.249780 1.028326 0.087019 11.00000 -1.50000
AFIX 0
C10 1 0.504807 0.142713 0.213440 11.00000 0.03389 0.01768 =
0.03641 0.00300 0.01187 0.00317
AFIX 137
H10A 2 0.424004 0.099645 0.225902 11.00000 -1.50000
H10B 2 0.585687 0.139583 0.258502 11.00000 -1.50000
H10C 2 0.526494 0.091588 0.171160 11.00000 -1.50000
AFIX 0
C11 1 0.689814 0.336191 0.147613 11.00000 0.02388 0.01154 =
0.02870 -0.00217 0.00490 -0.00111
C12 1 0.799768 0.284667 0.205586 11.00000 0.02962 0.02010 =
0.02368 0.00066 0.00462 0.00193
AFIX 43
H12 2 0.788826 0.271129 0.255634 11.00000 -1.20000
AFIX 0
C13 1 0.925570 0.253096 0.190031 11.00000 0.02709 0.02006 =
0.03127 -0.00027 0.00005 0.00279
AFIX 43
H13 2 1.000805 0.216846 0.229462 11.00000 -1.20000
AFIX 0
C14 1 0.942470 0.274030 0.117310 11.00000 0.02527 0.01415 =
0.03630 -0.00389 0.00889 0.00013
AFIX 43
H14 2 1.029445 0.253556 0.107090 11.00000 -1.20000
AFIX 0
C15 1 0.832194 0.324848 0.059682 11.00000 0.03373 0.01620 =
0.02816 0.00028 0.00936 -0.00158
AFIX 43
H15 2 0.843641 0.339501 0.009824 11.00000 -1.20000
AFIX 0
C16 1 0.705839 0.354315 0.074243 11.00000 0.02606 0.01723 =
0.02687 0.00046 0.00321 0.00201
AFIX 43
H16 2 0.629660 0.387011 0.034173 11.00000 -1.20000
AFIX 0
C17 1 -0.067575 0.780152 0.091457 11.00000 0.02262 0.01523 =
0.02691 0.00276 0.00765 0.00209
C18 1 -0.158426 0.698403 0.036307 11.00000 0.03009 0.01450 =
0.02971 -0.00002 0.00925 0.00063
AFIX 43
H18 2 -0.123112 0.621430 0.014161 11.00000 -1.20000
AFIX 0
C19 1 -0.299565 0.728829 0.013720 11.00000 0.02841 0.02157 =
0.03076 0.00167 0.00530 -0.00338
AFIX 43
H19 2 -0.361334 0.671378 -0.022989 11.00000 -1.20000
AFIX 0
C20 1 -0.351620 0.843262 0.044514 11.00000 0.02480 0.02413 =
0.03847 0.00670 0.00864 0.00318
AFIX 43
H20 2 -0.448478 0.865212 0.028511 11.00000 -1.20000
AFIX 0
C21 1 -0.260479 0.924950 0.098853 11.00000 0.03403 0.01865 =
0.03773 -0.00011 0.01263 0.00648
AFIX 43
H21 2 -0.295445 1.003768 0.119667 11.00000 -1.20000
AFIX 0
C22 1 -0.119773 0.893536 0.123166 11.00000 0.02985 0.01838 =
0.03029 -0.00201 0.00771 0.00025
AFIX 43
H22 2 -0.058849 0.949018 0.161352 11.00000 -1.20000
AFIX 0
HKLF 4
REM P21n in P2(1)/n
REM R1 = 0.0517 for 2480 Fo > 4sig(Fo) and 0.0643 for all 3033 data
REM 219 parameters refined using 0 restraints
END
WGHT 0.0791 0.7736
REM Highest difference peak 0.267, deepest hole -0.301, 1-sigma level 0.067
Q1 1 0.8836 0.2969 0.2052 11.00000 0.05 0.27
Q2 1 0.6840 0.3075 0.2063 11.00000 0.05 0.24
Q3 1 0.6855 0.3367 0.1062 11.00000 0.05 0.24
Q4 1 0.6392 0.3587 0.1589 11.00000 0.05 0.23
Q5 1 0.0715 0.7453 0.0577 11.00000 0.05 0.23
Q6 1 0.7861 0.3337 0.0885 11.00000 0.05 0.22
Q7 1 0.2136 0.6206 0.1701 11.00000 0.05 0.21
Q8 1 0.5675 0.3540 0.2117 11.00000 0.05 0.20
Q9 1 0.4669 0.5123 0.1786 11.00000 0.05 0.20
Q10 1 0.4377 0.3378 0.2255 11.00000 0.05 0.20
Q11 1 1.0374 0.2737 0.1950 11.00000 0.05 0.20
Q12 1 0.5247 0.3569 0.0520 11.00000 0.05 0.19
Q13 1 0.9609 0.3077 0.0544 11.00000 0.05 0.19
Q14 1 0.6398 0.1529 0.2236 11.00000 0.05 0.18
Q15 1 1.0498 0.2802 0.1127 11.00000 0.05 0.18
Q16 1 0.9629 0.3123 -0.0062 11.00000 0.05 0.18
Q17 1 -0.2236 0.7329 0.0027 11.00000 0.05 0.18
Q18 1 0.3997 0.4988 0.1160 11.00000 0.05 0.18
Q19 1 1.0436 0.3074 0.0367 11.00000 0.05 0.17
Q20 1 0.2010 0.6090 0.1037 11.00000 0.05 0.17
ShelXFile-21/tests/resources/model_finished/ 0000775 0000000 0000000 00000000000 14761331470 0021254 5 ustar 00root root 0000000 0000000 ShelXFile-21/tests/resources/model_finished/p21c.hkl 0000664 0000000 0000000 00004602140 14761331470 0022530 0 ustar 00root root 0000000 0000000 1 0 0 323.11 10.61
1 0 0 339.50 10.60
2 0 0 314.68 10.15
-2 0 0 315.79 10.22
-2 0 0 312.67 10.15
-3 0 0 259.16 8.54
-3 0 0 259.24 8.64
-3 0 0 270.71 8.60
-4 0 0 999.89 32.00
-4 0 0 1000.00 32.11
-5 0 0 2.58 0.56
-5 0 0 2.08 0.52
-5 0 0 2.02 0.43
-6 0 0 23.04 1.35
-6 0 0 23.49 1.42
-6 0 0 19.69 1.14
-7 0 0 69.32 2.90
-7 0 0 66.92 2.94
-7 0 0 66.54 2.64
-8 0 0 5.33 0.73
-8 0 0 6.08 0.95
-9 0 0 17.52 1.60
-9 0 0 16.39 1.29
-10 0 0 2.83 0.91
-10 0 0 1.14 0.65
-11 0 0 22.53 2.03
-12 0 0 9.30 1.53
-13 0 0 11.00 1.72
-1 -1 0 76.37 2.49
1 -1 0 74.95 2.45
1 -1 0 77.64 2.44
1 1 0 68.99 2.42
-2 -1 0 0.62 0.18
-2 -1 0 1.19 0.27
-2 -1 0 0.83 0.23
2 1 0 0.66 0.21
2 1 0 0.76 0.17
-2 1 0 0.79 0.19
-2 1 0 0.68 0.21
-2 1 0 0.62 0.21
-3 -1 0 13.21 0.64
-3 -1 0 13.54 0.74
-3 -1 0 13.88 0.79
3 1 0 13.92 0.73
-3 1 0 12.77 0.73
-3 1 0 14.33 0.75
-3 1 0 12.72 0.65
-4 -1 0 117.08 3.99
-4 -1 0 110.15 3.84
-4 -1 0 116.53 4.04
-4 1 0 118.49 4.00
4 1 0 111.07 3.94
-4 1 0 109.70 3.97
-4 1 0 106.72 3.84
-5 -1 0 4.44 0.68
-5 -1 0 4.14 0.61
-5 -1 0 3.94 0.50
-5 1 0 3.75 0.60
5 1 0 2.56 0.50
-5 1 0 3.61 0.61
-5 1 0 3.48 0.50
-6 -1 0 0.01 0.40
-6 -1 0 0.27 0.37
-6 -1 0 0.88 0.53
-6 1 0 1.29 0.53
-6 1 0 0.45 0.43
6 1 0 0.64 0.40
-6 1 0 0.30 0.36
-7 -1 0 22.76 1.27
-7 -1 0 23.35 1.53
-7 -1 0 23.60 1.47
-7 1 0 21.73 1.41
-7 1 0 25.26 1.31
-7 1 0 22.54 1.48
7 1 0 24.87 1.40
-8 -1 0 26.96 1.77
-8 -1 0 29.44 1.51
-8 1 0 26.00 1.77
-8 1 0 25.31 1.47
-9 -1 0 14.34 1.12
-9 -1 0 14.54 1.48
-9 1 0 15.34 1.51
-9 1 0 12.48 1.13
-10 -1 0 3.27 0.96
-10 1 0 4.00 0.82
-10 1 0 2.99 0.95
-11 -1 0 12.75 1.63
-11 1 0 17.96 1.82
-12 -1 0 0.21 0.90
-12 1 0 -0.68 0.82
-13 -1 0 5.20 1.38
-13 1 0 5.04 1.34
0 2 0 501.69 16.01
-1 -2 0 342.64 11.14
-1 -2 0 345.44 11.09
1 -2 0 364.50 11.14
1 -2 0 362.34 11.06
1 2 0 327.19 11.09
-1 2 0 339.38 11.13
1 2 0 347.42 11.06
-2 -2 0 39.22 1.38
-2 -2 0 38.56 1.50
-2 -2 0 39.76 1.47
-2 2 0 39.76 1.42
2 2 0 34.84 1.36
-2 2 0 38.75 1.45
2 2 0 38.72 1.46
-2 2 0 41.44 1.43
-3 -2 0 188.80 6.18
-3 -2 0 190.81 6.27
-3 -2 0 186.04 6.34
3 2 0 187.22 6.25
-3 2 0 187.39 6.21
-3 2 0 192.00 6.25
-3 2 0 188.19 6.26
-4 -2 0 36.03 1.67
-4 -2 0 38.34 1.65
-4 -2 0 37.18 1.47
-4 2 0 39.05 1.62
4 2 0 35.80 1.58
-4 2 0 35.81 1.49
-4 2 0 38.37 1.60
-5 -2 0 3.48 0.62
-5 -2 0 3.17 0.46
-5 -2 0 2.96 0.57
-5 2 0 3.79 0.58
-5 2 0 2.65 0.47
-5 2 0 3.49 0.59
5 2 0 3.46 0.54
-6 -2 0 6.00 0.77
-6 -2 0 6.14 0.85
-6 -2 0 7.92 0.69
6 2 0 6.06 0.72
-6 2 0 6.57 0.68
-6 2 0 6.25 0.79
-6 2 0 8.85 0.86
-7 -2 0 2.17 0.50
-7 -2 0 2.26 0.59
-7 -2 0 1.17 0.63
-7 2 0 1.79 0.64
-7 2 0 2.57 0.55
-7 2 0 1.76 0.54
7 2 0 1.79 0.52
-8 -2 0 62.65 2.64
-8 -2 0 66.48 3.09
-8 2 0 66.64 2.97
-8 2 0 69.78 2.74
-9 -2 0 4.77 1.01
-9 -2 0 4.47 0.75
-9 2 0 4.75 0.97
-9 2 0 5.25 0.84
-10 -2 0 0.10 0.73
-10 2 0 -0.01 0.58
-10 2 0 -0.43 0.68
-11 -2 0 25.48 2.05
-11 2 0 22.74 2.04
-12 -2 0 5.24 1.29
-12 2 0 2.46 1.08
-13 -2 0 1.36 1.13
-13 2 0 0.72 1.03
0 -3 0 0.05 0.09
0 -3 0 -0.19 0.09
0 3 0 -0.15 0.11
-1 -3 0 236.56 7.76
-1 -3 0 231.52 7.74
-1 -3 0 233.73 7.72
-1 -3 0 248.99 7.72
-1 3 0 245.31 7.63
-1 3 0 240.19 7.75
1 3 0 243.60 7.71
1 3 0 237.11 7.75
1 3 0 243.04 7.72
-1 3 0 233.49 7.69
-2 -3 0 1.62 0.23
-2 -3 0 1.04 0.26
-2 -3 0 0.87 0.30
-2 -3 0 1.47 0.31
-2 3 0 1.36 0.25
2 3 0 1.12 0.25
-2 3 0 0.99 0.24
-2 3 0 1.33 0.22
2 3 0 1.28 0.20
-3 -3 0 3.08 0.31
-3 -3 0 3.05 0.40
-3 -3 0 2.31 0.40
3 3 0 2.78 0.37
-3 3 0 3.07 0.39
-3 3 0 2.87 0.35
-3 3 0 3.67 0.39
-4 -3 0 9.68 0.85
-4 -3 0 13.43 0.87
-4 -3 0 8.56 0.62
-4 3 0 9.87 0.69
-4 3 0 9.95 0.76
-4 3 0 10.70 0.78
4 3 0 9.62 0.77
-5 -3 0 34.45 1.79
-5 -3 0 37.52 1.75
-5 -3 0 37.21 1.53
5 3 0 38.31 1.70
-5 3 0 37.02 1.60
-5 3 0 36.12 1.70
-5 3 0 35.96 1.68
-6 -3 0 6.01 0.60
-6 -3 0 6.17 0.84
-6 -3 0 5.49 0.74
-6 3 0 7.30 0.80
-6 3 0 6.25 0.69
6 3 0 5.43 0.69
-6 3 0 6.05 0.75
-7 -3 0 1.14 0.64
-7 -3 0 0.86 0.52
-7 -3 0 0.39 0.37
-7 3 0 -0.34 0.48
-7 3 0 0.46 0.43
-7 3 0 0.18 0.43
-8 -3 0 13.71 1.03
-8 -3 0 12.85 1.37
-8 3 0 13.38 1.30
-8 3 0 11.81 1.05
-9 -3 0 6.26 0.82
-9 -3 0 4.20 1.04
-9 3 0 5.76 1.01
-9 3 0 5.77 0.86
-10 -3 0 5.70 1.12
-10 3 0 7.34 1.02
-10 3 0 6.68 1.18
-11 -3 0 3.58 1.09
-11 3 0 1.27 0.89
-12 -3 0 25.36 2.34
-12 3 0 21.86 2.09
-13 -3 0 0.93 1.09
-13 3 0 0.95 1.14
0 -4 0 49.17 1.73
0 4 0 50.57 1.72
0 4 0 53.78 1.84
0 4 0 52.29 1.81
-1 -4 0 128.14 4.28
-1 -4 0 129.73 4.21
-1 -4 0 126.68 4.24
-1 4 0 126.11 4.24
1 4 0 117.94 4.26
-1 4 0 134.89 4.23
2 -4 0 23.45 0.87
2 -4 0 20.74 0.96
-2 -4 0 21.40 1.06
-2 -4 0 22.11 1.06
-2 -4 0 22.74 0.91
-2 -4 0 22.29 1.02
-2 4 0 22.61 0.87
-2 4 0 21.54 0.96
-2 4 0 23.28 0.98
2 4 0 21.34 1.00
-3 -4 0 20.35 1.09
-3 -4 0 19.91 1.10
-3 -4 0 20.00 0.90
3 -4 0 21.21 1.00
-3 -4 0 21.33 1.04
-3 4 0 20.56 0.95
3 4 0 20.22 1.04
-3 4 0 22.47 0.94
-3 4 0 21.99 1.02
-4 -4 0 22.03 1.22
4 -4 0 20.44 1.12
-4 -4 0 21.92 1.29
-4 -4 0 22.61 1.03
4 4 0 22.11 1.19
-4 4 0 23.64 1.13
-4 4 0 24.13 1.16
-4 4 0 24.77 1.22
-5 -4 0 6.32 0.57
-5 -4 0 3.56 0.69
-5 -4 0 4.41 0.67
5 -4 0 5.77 0.64
-5 4 0 6.61 0.69
-5 4 0 5.76 0.69
5 4 0 5.63 0.66
-5 4 0 6.14 0.64
-6 -4 0 -0.04 0.32
-6 -4 0 0.05 0.49
6 -4 0 0.39 0.36
-6 -4 0 -0.25 0.39
-6 4 0 -0.38 0.34
-6 4 0 -0.28 0.36
-6 4 0 -0.18 0.42
6 4 0 0.25 0.37
-7 -4 0 23.13 1.47
-7 -4 0 23.26 1.23
-7 -4 0 22.59 1.60
7 -4 0 22.19 1.35
-7 4 0 24.16 1.48
-7 4 0 22.53 1.31
-7 4 0 23.20 1.43
-8 -4 0 10.82 0.92
-8 -4 0 9.46 1.24
-8 4 0 9.57 1.09
-8 4 0 9.09 0.97
-9 -4 0 31.35 1.61
-9 -4 0 26.84 1.98
-9 4 0 26.27 1.84
-9 4 0 27.27 1.67
-10 -4 0 8.38 1.32
-10 4 0 11.23 1.18
-10 4 0 11.68 1.38
-11 -4 0 0.80 0.95
-11 4 0 -0.33 0.78
-11 4 0 -0.84 0.63
-12 -4 0 4.12 1.27
-12 4 0 5.66 1.27
-13 -4 0 -0.21 1.01
-13 4 0 1.60 1.10
-1 -5 0 99.32 3.32
-1 -5 0 96.25 3.31
-1 -5 0 95.56 3.36
-1 -5 0 93.45 3.28
-1 5 0 100.15 3.33
-1 5 0 98.69 3.31
2 -5 0 141.46 4.60
2 -5 0 136.79 4.43
-2 -5 0 130.90 4.66
-2 -5 0 134.51 4.55
-2 -5 0 136.01 4.70
-2 -5 0 138.23 4.63
-2 5 0 133.44 4.59
-2 5 0 136.60 4.44
2 5 0 136.24 4.62
2 5 0 133.43 4.69
-2 5 0 146.23 4.64
-3 -5 0 162.56 5.76
-3 -5 0 165.13 5.68
-3 -5 0 167.17 5.76
-3 -5 0 164.01 5.56
3 -5 0 166.95 5.63
-3 5 0 166.70 5.53
3 5 0 171.21 5.68
-3 5 0 171.26 5.65
-3 5 0 174.62 5.65
-4 -5 0 53.76 2.23
4 -5 0 51.87 2.13
-4 -5 0 52.19 2.28
-4 -5 0 52.63 2.01
-4 5 0 50.52 2.13
4 5 0 55.41 2.21
-4 5 0 56.52 2.13
-4 5 0 57.24 2.08
5 -5 0 0.74 0.37
-5 -5 0 0.85 0.34
-5 -5 0 -0.21 0.46
-5 -5 0 0.68 0.44
-5 5 0 0.60 0.38
-5 5 0 0.48 0.39
5 5 0 0.50 0.39
-5 5 0 0.86 0.43
6 -5 0 1.63 0.43
-6 -5 0 1.27 0.58
-6 -5 0 0.87 0.39
-6 -5 0 0.92 0.48
-6 5 0 1.35 0.50
6 5 0 1.63 0.47
-6 5 0 1.53 0.46
-6 5 0 1.07 0.46
-7 -5 0 3.38 0.80
-7 -5 0 3.87 0.59
-7 -5 0 3.36 0.72
7 -5 0 4.47 0.69
-7 5 0 5.45 0.73
-7 5 0 4.67 0.74
-7 5 0 3.30 0.69
-8 -5 0 37.10 2.21
-8 -5 0 36.46 1.72
-8 5 0 35.37 1.82
-8 5 0 35.47 1.99
-9 -5 0 13.80 1.55
-9 5 0 18.50 1.33
-9 5 0 16.41 1.49
-10 -5 0 1.69 0.91
-10 5 0 4.64 1.02
-10 5 0 3.49 0.86
-11 -5 0 5.00 1.24
-11 5 0 5.02 1.00
-11 5 0 4.76 1.10
-12 -5 0 5.86 1.39
-12 5 0 11.40 1.58
-13 -5 0 6.28 1.53
-13 5 0 7.85 1.55
0 -6 0 146.35 4.71
0 6 0 139.21 4.83
0 6 0 146.49 4.83
-1 -6 0 91.70 3.16
-1 -6 0 87.69 3.23
-1 -6 0 93.55 3.17
1 6 0 89.17 3.24
-1 6 0 92.16 3.18
-1 6 0 95.55 3.21
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0 1 -27 7.99 1.58
1 2 -27 -0.06 1.06
0 -2 -27 0.62 0.97
0 2 -27 1.26 1.16
0 0 0 0.00 0.00
ShelXFile-21/tests/resources/model_finished/p21c.res 0000664 0000000 0000000 00000034210 14761331470 0022534 0 ustar 00root root 0000000 0000000 TITL p21c in P2(1)/c
p21c.res
created by SHELXL-2018/3 at 14:28:21 on 01-Mar-2019
CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90
ZERR 4 0.0003 0.0005 0.0005 0 0.001 0
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H O F Al Ga
UNIT 1 2 3 4 5 6
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.04 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
SIMU 0.04 0.08 1
LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 10
PLAN 20
TEMP -173.18
BOND $H
ACTA
fmap 2
WGHT 0.0494 0.3931
FVAR 0.08667 0.5 0.5 0.08667 0.5 0.5
GA1 6 0.639483 0.561721 0.237747 11.00000 0.02412 0.02495 =
0.02483 0.00009 -0.00159 0.00158
AL1 5 0.064205 0.260171 0.478722 11.00000 0.01607 0.01985 =
0.01354 0.00011 -0.00196 0.00125
RESI 1 CCF3
O1 3 -0.097593 0.260966 0.489384 11.00000 0.01798 0.02652 =
0.01634 -0.00437 0.00044 0.00119
C1 1 -0.187504 0.282782 0.527531 11.00000 0.01807 0.02353 =
0.01797 0.00008 -0.00179 0.00036
C2 1 -0.154484 0.264463 0.600371 11.00000 0.02015 0.03949 =
0.02129 -0.00340 -0.00032 0.00589
F1 4 -0.175207 0.202377 0.610190 11.00000 0.04101 0.04280 =
0.02810 0.01314 0.00205 0.00421
F2 4 -0.222417 0.296888 0.641480 11.00000 0.03225 0.06776 =
0.01929 -0.00747 0.00332 0.01447
F3 4 -0.031386 0.275623 0.616652 11.00000 0.02383 0.05669 =
0.02245 -0.00530 -0.00839 0.00612
C3 1 -0.201059 0.356777 0.522258 11.00000 0.02156 0.02918 =
0.02967 -0.00588 -0.00019 -0.00012
F4 4 -0.189451 0.376108 0.461217 11.00000 0.04521 0.02925 =
0.03416 0.00572 0.00399 0.00171
F5 4 -0.110435 0.386693 0.560102 11.00000 0.02689 0.03309 =
0.04581 -0.01482 -0.00201 -0.00396
F6 4 -0.313378 0.377233 0.540587 11.00000 0.02306 0.03368 =
0.04440 -0.00672 0.00041 0.00898
C4 1 -0.315868 0.251600 0.503935 11.00000 0.02207 0.03050 =
0.02243 0.00124 0.00050 -0.00026
F7 4 -0.362684 0.278291 0.447789 11.00000 0.02356 0.04181 =
0.02758 0.00149 -0.01085 0.00248
F8 4 -0.404425 0.257785 0.546986 11.00000 0.02028 0.04996 =
0.03451 -0.00183 0.00561 -0.00351
F9 4 -0.301580 0.189486 0.492703 11.00000 0.02692 0.02591 =
0.04181 -0.00305 -0.00218 -0.00521
RESI 0
RESI 2 CCF3
O1 3 0.120304 0.336564 0.494140 11.00000 0.01593 0.02298 =
0.02326 -0.00173 -0.00259 -0.00301
C1 1 0.223363 0.375104 0.503874 11.00000 0.01645 0.02304 =
0.02057 0.00076 -0.00370 -0.00053
C2 1 0.325211 0.359140 0.456054 11.00000 0.02118 0.03088 =
0.03005 -0.00057 -0.00061 -0.00056
F1 4 0.342866 0.296297 0.452007 11.00000 0.02364 0.03048 =
0.04970 -0.00878 0.00486 0.00446
F2 4 0.438973 0.385310 0.473511 11.00000 0.01813 0.04477 =
0.05107 -0.00484 0.00329 -0.00714
F3 4 0.290619 0.379817 0.395749 11.00000 0.03889 0.04537 =
0.02538 0.00207 0.00736 -0.00250
C3 1 0.178992 0.445173 0.492612 11.00000 0.02289 0.02534 =
0.02706 0.00122 -0.00226 -0.00245
F4 4 0.116124 0.466277 0.542681 11.00000 0.03180 0.02778 =
0.03901 -0.00841 0.00306 0.00284
F5 4 0.100232 0.449605 0.439041 11.00000 0.03793 0.03331 =
0.03399 0.00821 -0.01239 0.00687
F6 4 0.276157 0.485081 0.485705 11.00000 0.03282 0.02494 =
0.04620 0.00543 0.00127 -0.00780
C4 1 0.282243 0.368617 0.575619 11.00000 0.02674 0.03000 =
0.02686 -0.00015 -0.00821 -0.00303
F7 4 0.191982 0.365464 0.617295 11.00000 0.04133 0.05401 =
0.02006 0.00219 0.00047 -0.01001
F8 4 0.358403 0.417816 0.593737 11.00000 0.03468 0.03908 =
0.03443 -0.00341 -0.01567 -0.00890
F9 4 0.351780 0.315144 0.582811 11.00000 0.03585 0.03495 =
0.04047 0.00843 -0.02049 0.00401
RESI 0
C34 1 0.369779 0.548463 0.213267 11.00000 0.02074 0.02251 =
0.03079 -0.00604 -0.00207 0.00023
AFIX 43
H34 2 0.340500 0.506200 0.204000 11.00000 0.04000
AFIX 0
C33 1 0.380777 0.569553 0.277872 11.00000 0.01588 0.03369 =
0.02298 0.00054 -0.00207 0.00467
C32 1 0.425318 0.631348 0.290513 11.00000 0.01557 0.03216 =
0.02607 -0.00842 -0.00359 0.00468
AFIX 43
H32 2 0.435700 0.645800 0.334500 11.00000 0.04000
AFIX 0
C35 1 0.400850 0.588026 0.161480 11.00000 0.01776 0.02954 =
0.02163 -0.00178 -0.00549 0.00341
C30 1 0.443816 0.649744 0.176509 11.00000 0.02003 0.02414 =
0.02630 0.00539 -0.00198 0.00460
AFIX 43
H30 2 0.466100 0.677100 0.142100 11.00000 0.04000
AFIX 0
C36 1 0.384337 0.565245 0.091976 11.00000 0.04493 0.03529 =
0.02229 -0.00210 -0.00414 0.00178
AFIX 137
H36A 2 0.295900 0.572200 0.074900 11.00000 0.04000
H36B 2 0.404500 0.519500 0.090200 11.00000 0.04000
H36C 2 0.441900 0.589100 0.065400 11.00000 0.04000
AFIX 0
C31 1 0.454907 0.672417 0.240652 11.00000 0.01714 0.02505 =
0.03598 -0.00456 -0.00445 0.00476
C37 1 0.341047 0.527433 0.332430 11.00000 0.02744 0.04367 =
0.02924 0.00168 0.00272 -0.00544
AFIX 137
H37A 2 0.408000 0.527500 0.368300 11.00000 0.04000
H37B 2 0.327800 0.483700 0.316200 11.00000 0.04000
H37C 2 0.261500 0.543700 0.348300 11.00000 0.04000
AFIX 0
C38 1 0.494494 0.740579 0.255507 11.00000 0.03722 0.02673 =
0.04706 -0.00690 -0.00628 -0.00011
AFIX 137
H38A 2 0.526500 0.760100 0.216400 11.00000 0.04000
H38B 2 0.561900 0.741000 0.291100 11.00000 0.04000
H38C 2 0.420800 0.764900 0.268600 11.00000 0.04000
AFIX 0
C21 1 0.721389 0.447907 0.167679 11.00000 0.02962 0.02272 =
0.02634 -0.00351 -0.00198 0.00841
C20 1 0.838179 0.474844 0.190290 11.00000 0.02451 0.02894 =
0.02845 0.00303 0.00391 0.00562
AFIX 43
H20 2 0.893800 0.490900 0.159600 11.00000 0.04000
AFIX 0
C23 1 0.673569 0.429324 0.280664 11.00000 0.02826 0.01936 =
0.03037 0.00272 0.00363 0.00504
C25 1 0.874513 0.478575 0.256834 11.00000 0.02025 0.02806 =
0.03473 0.00289 -0.00770 0.00376
C22 1 0.641101 0.425529 0.213079 11.00000 0.02696 0.02024 =
0.03521 -0.00049 -0.00346 0.00094
AFIX 43
H22 2 0.561700 0.407100 0.198200 11.00000 0.04000
AFIX 0
C28 1 0.684950 0.443196 0.095372 11.00000 0.04999 0.03865 =
0.02565 -0.00663 -0.00492 0.00396
AFIX 137
H28A 2 0.656300 0.485100 0.078800 11.00000 0.04000
H28B 2 0.615800 0.412000 0.087700 11.00000 0.04000
H28C 2 0.759100 0.429400 0.072600 11.00000 0.04000
AFIX 0
C27 1 0.589027 0.401619 0.328784 11.00000 0.04337 0.04065 =
0.03864 0.00919 0.00612 -0.00256
AFIX 137
H27A 2 0.581500 0.431800 0.364900 11.00000 0.04000
H27B 2 0.625700 0.361400 0.345900 11.00000 0.04000
H27C 2 0.504300 0.393500 0.307200 11.00000 0.04000
AFIX 0
C24 1 0.790366 0.456350 0.301168 11.00000 0.03251 0.02588 =
0.02363 0.00036 -0.00483 0.00949
AFIX 43
H24 2 0.813500 0.459800 0.346700 11.00000 0.04000
AFIX 0
C26 1 1.003168 0.505421 0.281166 11.00000 0.02987 0.06145 =
0.05136 0.00778 -0.01326 -0.00177
AFIX 137
H26A 2 1.041900 0.527200 0.245200 11.00000 0.04000
H26B 2 1.058800 0.470500 0.297500 11.00000 0.04000
H26C 2 0.992000 0.536000 0.316500 11.00000 0.04000
AFIX 0
RESI 3 CCF3
PART 1 31
O1 3 0.156900 0.210300 0.529800 31.00000 0.04000
C1 1 0.198400 0.149700 0.543800 31.00000 0.04000
C2 1 0.283500 0.125100 0.490300 31.00000 0.04000
F1 4 0.357600 0.075200 0.511600 31.00000 0.04000
F2 4 0.360000 0.170700 0.471100 31.00000 0.04000
F3 4 0.212200 0.104000 0.438100 31.00000 0.04000
C3 1 0.087000 0.103400 0.549800 31.00000 0.04000
F4 4 0.118500 0.041300 0.547400 31.00000 0.04000
F5 4 -0.003500 0.114200 0.501200 31.00000 0.04000
F6 4 0.032000 0.112700 0.606600 31.00000 0.04000
C4 1 0.280000 0.152800 0.609900 31.00000 0.04000
F7 4 0.222200 0.188200 0.652800 31.00000 0.04000
F8 4 0.297200 0.093900 0.636600 31.00000 0.04000
F9 4 0.395500 0.177100 0.602200 31.00000 0.04000
PART 0
RESI 0
RESI 4 CCF3
PART 1 21
O1 3 0.081900 0.235300 0.400000 21.00000 0.04000
C1 1 0.033100 0.232800 0.336900 21.00000 0.04000
C2 1 0.142100 0.225100 0.295400 21.00000 0.04000
F1 4 0.112400 0.207000 0.233300 21.00000 0.04000
F2 4 0.244700 0.201300 0.317600 21.00000 0.04000
F3 4 0.172300 0.304400 0.291400 21.00000 0.04000
C3 1 -0.036600 0.291500 0.316100 21.00000 0.04000
F4 4 -0.016100 0.342500 0.348200 21.00000 0.04000
F5 4 -0.063800 0.300900 0.253400 21.00000 0.04000
F6 4 -0.179600 0.265300 0.342200 21.00000 0.04000
C4 1 -0.050100 0.175400 0.327100 21.00000 0.04000
F7 4 -0.112000 0.156000 0.373600 21.00000 0.04000
F8 4 -0.120900 0.172800 0.270200 21.00000 0.04000
F9 4 0.069400 0.123600 0.319200 21.00000 0.04000
PART 0
RESI 0
RESI CCF3 5
PART 2 -21
O1 3 0.079200 0.234700 0.400500 -21.00000 0.04000
C1 1 0.032100 0.232800 0.335000 -21.00000 0.04000
C2 1 0.120300 0.188800 0.295300 -21.00000 0.04000
F1 4 0.101200 0.126700 0.308000 -21.00000 0.04000
F2 4 0.103400 0.198000 0.230500 -21.00000 0.04000
F3 4 0.243800 0.202300 0.314500 -21.00000 0.04000
C3 1 0.027600 0.302500 0.306000 -21.00000 0.04000
F4 4 -0.023200 0.343100 0.347400 -21.00000 0.04000
F5 4 0.148500 0.322500 0.298200 -21.00000 0.04000
F6 4 -0.039400 0.305900 0.247800 -21.00000 0.04000
C4 1 -0.105600 0.203900 0.334800 -21.00000 0.04000
F7 4 -0.187800 0.247000 0.356400 -21.00000 0.04000
F8 4 -0.147500 0.186600 0.273600 -21.00000 0.04000
F9 4 -0.106200 0.152400 0.373600 -21.00000 0.04000
PART 0
RESI 0
RESI CCF3 6
PART 2 -31
O1 3 0.156400 0.210800 0.530200 -31.00000 0.04000
C1 1 0.199100 0.148600 0.544300 -31.00000 0.04000
C2 1 0.340700 0.141500 0.525300 -31.00000 0.04000
F1 4 0.422500 0.171100 0.568600 -31.00000 0.04000
F2 4 0.376900 0.080200 0.520300 -31.00000 0.04000
F3 4 0.350900 0.170200 0.466400 -31.00000 0.04000
C3 1 0.110300 0.099100 0.505200 -31.00000 0.04000
F4 4 -0.012600 0.114100 0.510000 -31.00000 0.04000
F5 4 0.132800 0.102000 0.440900 -31.00000 0.04000
F6 4 0.130000 0.038700 0.525900 -31.00000 0.04000
C4 1 0.191400 0.139700 0.619800 -31.00000 0.04000
F7 4 0.069600 0.132400 0.634700 -31.00000 0.04000
F8 4 0.257300 0.087200 0.640500 -31.00000 0.04000
F9 4 0.239800 0.190700 0.652300 -31.00000 0.04000
PART 0
RESI 0
HKLF 4
REM p21c in P2(1)/c
REM wR2 = 0.5100, GooF = S = 5.982, Restrained GooF = 5.982 for all data
REM R1 = 0.1940 for 7085 Fo > 4sig(Fo) and 0.2462 for all 10786 data
REM 551 parameters refined using 0 restraints
END
WGHT 0.2 0.0
REM Highest difference peak 6.395, deepest hole -5.556, 1-sigma level 0.392
Q1 1 0.0784 0.1310 0.6428 11.00000 0.04 0.10
Q2 1 0.1071 0.0837 0.4535 11.00000 0.04 0.00
Q3 1 -0.0342 0.1118 0.5267 11.00000 0.04 0.00
Q4 1 0.4088 0.1662 0.5546 11.00000 0.04 0.00
Q5 1 0.3141 0.1549 0.4552 11.00000 0.04 0.00
Q6 1 0.2128 0.2809 0.2904 11.00000 0.04 0.00
Q7 1 -0.1969 0.2314 0.3496 11.00000 0.04 0.00
Q8 1 0.2580 0.1950 0.6472 11.00000 0.04 0.00
Q9 1 0.1133 0.3314 0.2945 11.00000 0.04 0.00
Q10 1 0.2501 0.0860 0.6442 11.00000 0.04 0.00
Q11 1 0.3187 0.1374 0.5215 11.00000 0.04 0.00
Q12 1 0.0921 0.0914 0.5145 11.00000 0.04 0.00
Q13 1 0.3432 0.0722 0.5244 11.00000 0.04 0.00
Q14 1 0.1916 0.1391 0.6207 11.00000 0.04 0.00
Q15 1 0.1316 0.1363 0.3091 11.00000 0.04 0.00
Q16 1 -0.1569 0.2947 0.3345 11.00000 0.04 0.00
Q17 1 0.0129 0.1121 0.3288 11.00000 0.04 0.00
Q18 1 -0.1093 0.2033 0.3333 11.00000 0.04 0.00
Q19 1 0.0265 0.3070 0.3062 11.00000 0.04 0.00
Q20 1 0.1230 0.1888 0.2983 11.00000 0.04 0.00
ShelXFile-21/tests/resources/p-31c.res 0000664 0000000 0000000 00000024306 14761331470 0017646 0 ustar 00root root 0000000 0000000 REM Solution 1 R1 0.081, Alpha = 0.0146 in P31c
REM Flack x = -0.072 ( 0.041 ) from Parsons' quotients
REM C19.667 N2.667 P4
TITL p-31c-neu in P-31c
CELL 0.71073 12.5067 12.5067 24.5615 90.000 90.000 120.000
ZERR 2 0.0043 0.0043 0.0085 0.000 0.000 0.000
LATT -1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM Y, X, 1/2+Z
SYMM X-Y, -Y, 1/2+Z
SYMM -X, -X+Y, 1/2+Z
SFAC C H N P Cl
UNIT 120 186 14 12 12
TEMP -173.000
OMIT 0 0 2
L.S. 10
BOND $H
ACTA
CONF
+include_some.dfx
LIST 4
FMAP 2
PLAN 40
WGHT 0.034600 0.643600
FVAR 0.22604 0.76052 0.85152
CL1 5 0.629304 0.639920 0.624939 11.00000 0.01547 0.01791 =
0.02428 -0.00077 -0.00018 0.00586
CL2 5 0.304944 0.322118 0.301971 11.00000 0.01480 0.01856 =
0.02708 0.00328 0.00049 0.00870
N3 3 0.333333 0.666667 0.451910 10.33333 0.03861 0.03861 =
0.08508 0.00000 0.00000 0.01931
C23 1 0.333333 0.666667 0.557385 10.33333 0.03402 0.03402 =
0.08915 0.00000 0.00000 0.01701
AFIX 137
H23A 2 0.402538 0.658074 0.570685 10.33333 -1.50000
H23B 2 0.255536 0.597462 0.570685 10.33333 -1.50000
H23C 2 0.341926 0.744464 0.570685 10.33333 -1.50000
AFIX 0
C24 1 0.333333 0.666667 0.498258 10.33333 0.02354 0.02354 =
0.08455 0.00000 0.00000 0.01177
REM ##########
REM Molekuel 1
REM ##########
P1 4 0.342244 0.295314 0.631261 11.00000 0.01034 0.01241 =
0.01613 -0.00002 0.00018 0.00416
SADI N1 P1 N1' P1
SIMU P1 > C3'
RIGU P1 > C3'
DELU P1 > C3'
EADP C2 C2'
EADP N1 N1'
EADP C3 C3'
DFIX 0.91 N1 H1 N1' H1'
FLAT 0.1 P1 N1 C3 H1
FLAT 0.1 P1 N1' C3' H1'
SADI H1 P1 H1' P1
SADI H1 N1 H1' N1'
PART 1
N1 3 0.226172 0.154594 0.640737 31.00000 0.01038 0.01176 =
0.02529 0.00061 -0.00164 0.00435
H1 2 0.245554 0.097197 0.643752 31.00000 -1.30000
C1 1 0.000000 0.000000 0.700589 30.33333 0.01374 0.01374 =
0.01788 0.00000 0.00000 0.00687
AFIX 137
H1A 2 0.035397 -0.049518 0.713889 30.33333 -1.50000
H1B 2 -0.084915 -0.035397 0.713889 30.33333 -1.50000
H1C 2 0.049518 0.084915 0.713889 30.33333 -1.50000
AFIX 0
C2 1 0.000000 0.000000 0.638319 30.33333 0.00953 0.00953 =
0.01652 0.00000 0.00000 0.00476
C3 1 0.106350 0.120870 0.615617 31.00000 0.00828 0.01237 =
0.02284 0.00192 -0.00063 0.00365
AFIX 23
H3A 2 0.112067 0.112325 0.575810 31.00000 -1.20000
H3B 2 0.088009 0.188258 0.621903 31.00000 -1.20000
AFIX 0
PART 2
SAME N1 > C3
N1' 3 0.227651 0.152870 0.641741 -31.00000 0.01038 0.01176 =
0.02529 0.00061 -0.00164 0.00435
H1' 2 0.244709 0.096442 0.628554 -31.00000 -1.30000
C1' 1 0.000000 0.000000 0.583017 -30.33333 0.03377 0.03377 =
0.01385 0.00000 0.00000 0.01689
AFIX 137
H1D 2 0.011195 -0.067640 0.569717 -30.33333 -1.50000
H1E 2 0.067640 0.078835 0.569717 -30.33333 -1.50000
H1F 2 -0.078835 -0.011195 0.569717 -30.33333 -1.50000
AFIX 0
C2' 1 0.000000 0.000000 0.645158 -30.33333 0.00953 0.00953 =
0.01652 0.00000 0.00000 0.00476
C3' 1 0.107648 0.120397 0.666075 -31.00000 0.00828 0.01237 =
0.02284 0.00192 -0.00063 0.00365
AFIX 23
H3C 2 0.090221 0.188045 0.658750 -31.00000 -1.20000
H3D 2 0.113405 0.114220 0.706037 -31.00000 -1.20000
AFIX 0
PART 0
C4 1 0.306898 0.405021 0.659149 11.00000 0.01911 0.01442 =
0.02384 -0.00287 0.00182 0.00824
AFIX 137
H4A 2 0.233993 0.397954 0.640859 11.00000 -1.50000
H4B 2 0.377153 0.488398 0.653805 11.00000 -1.50000
H4C 2 0.290042 0.389252 0.698171 11.00000 -1.50000
AFIX 0
C5 1 0.470340 0.305628 0.667286 11.00000 0.01645 0.02213 =
0.02460 -0.00207 -0.00391 0.00888
AFIX 137
H5A 2 0.453211 0.298639 0.706457 11.00000 -1.50000
H5B 2 0.544083 0.385295 0.659564 11.00000 -1.50000
H5C 2 0.484349 0.238639 0.655701 11.00000 -1.50000
AFIX 0
C6 1 0.377381 0.323976 0.560310 11.00000 0.01621 0.01254 =
0.01794 -0.00086 0.00057 0.00394
C7 1 0.460211 0.294079 0.536081 11.00000 0.01889 0.02429 =
0.02160 0.00001 0.00120 0.01102
AFIX 43
H7 2 0.506217 0.268862 0.558026 11.00000 -1.20000
AFIX 0
C8 1 0.475279 0.301270 0.479751 11.00000 0.02231 0.02599 =
0.02566 -0.00029 0.00823 0.01145
AFIX 43
H8 2 0.532817 0.282415 0.463497 11.00000 -1.20000
AFIX 0
C9 1 0.407502 0.335454 0.447486 11.00000 0.02848 0.02243 =
0.01793 0.00117 0.00514 0.00634
AFIX 43
H9 2 0.417393 0.338856 0.409062 11.00000 -1.20000
AFIX 0
C10 1 0.324163 0.365164 0.471163 11.00000 0.02491 0.02499 =
0.02371 0.00157 -0.00258 0.01147
AFIX 43
H10 2 0.277551 0.389036 0.448883 11.00000 -1.20000
AFIX 0
C11 1 0.309483 0.359754 0.527451 11.00000 0.02372 0.02352 =
0.02150 -0.00014 0.00054 0.01313
AFIX 43
H11 2 0.253148 0.380441 0.543576 11.00000 -1.20000
AFIX 0
REM ##########
REM Molekuel 2
REM ##########
P2 4 0.637854 0.639076 0.312737 11.00000 0.01285 0.01096 =
0.01797 0.00072 -0.00012 0.00658
SADI N2 P2 N2' P2
SIMU P2 > C14'
RIGU P2 > C14'
DELU P2 > C14'
EADP C13 C13'
EADP N2 N2'
DFIX 0.91 N2 H2 N2' H2'
FLAT 0.1 P2 N2 C14 H2
FLAT 0.1 P2 N2' C14' H2'
SADI H2 P2 H2' P2
SADI H2 N2 H2' N2'
PART 1
N2 3 0.600731 0.494473 0.306659 21.00000 0.01169 0.01129 =
0.02580 -0.00020 -0.00113 0.00644
H2 2 0.523194 0.442256 0.300634 21.00000 -1.30000
C12 1 0.666667 0.333333 0.242844 20.33333 0.01892 0.01892 =
0.01486 0.00000 0.00000 0.00946
AFIX 137
H12A 2 0.601767 0.348829 0.229544 20.33333 -1.50000
H12B 2 0.651171 0.252938 0.229544 20.33333 -1.50000
H12C 2 0.747062 0.398233 0.229544 20.33333 -1.50000
AFIX 0
C13 1 0.666667 0.333333 0.305063 20.33333 0.00903 0.00903 =
0.01484 0.00000 0.00000 0.00451
C14 1 0.687009 0.456818 0.328297 21.00000 0.01317 0.01186 =
0.02049 -0.00179 -0.00224 0.00769
AFIX 23
H14A 2 0.678268 0.449665 0.368394 21.00000 -1.20000
H14B 2 0.772526 0.522340 0.320039 21.00000 -1.20000
AFIX 0
PART 2
SAME N2 > C14
N2' 3 0.600564 0.495293 0.299217 -21.00000 0.01169 0.01129 =
0.02580 -0.00020 -0.00113 0.00644
H2' 2 0.525333 0.440958 0.311051 -21.00000 -1.30000
C12' 1 0.666667 0.333333 0.361432 -20.33333 0.01781 0.01781 =
0.01786 0.00000 0.00000 0.00891
AFIX 137
H12D 2 0.590714 0.328990 0.374732 -20.33333 -1.50000
H12E 2 0.738276 0.409286 0.374732 -20.33333 -1.50000
H12F 2 0.671009 0.261724 0.374732 -20.33333 -1.50000
AFIX 0
C13' 1 0.666667 0.333333 0.299495 -20.33333 0.00903 0.00903 =
0.01484 0.00000 0.00000 0.00451
C14' 1 0.685815 0.456923 0.276937 -21.00000 0.01771 0.01365 =
0.01618 0.00061 0.00330 0.00999
AFIX 23
H14C 2 0.771588 0.522362 0.284820 -21.00000 -1.20000
H14D 2 0.676051 0.450042 0.236874 -21.00000 -1.20000
AFIX 0
PART 0
C15 1 0.502784 0.648423 0.299794 11.00000 0.01803 0.01661 =
0.03458 0.00038 -0.00408 0.01187
AFIX 137
H15A 2 0.472592 0.617989 0.263001 11.00000 -1.50000
H15B 2 0.522471 0.734514 0.302834 11.00000 -1.50000
H15C 2 0.438894 0.597914 0.326419 11.00000 -1.50000
AFIX 0
C16 1 0.755526 0.735949 0.266553 11.00000 0.02210 0.01480 =
0.02134 0.00372 0.00485 0.00764
AFIX 137
H16A 2 0.831256 0.734138 0.274835 11.00000 -1.50000
H16B 2 0.771254 0.820682 0.269993 11.00000 -1.50000
H16C 2 0.729172 0.706624 0.229279 11.00000 -1.50000
AFIX 0
C17 1 0.688940 0.691498 0.381021 11.00000 0.02023 0.01524 =
0.01557 -0.00067 -0.00127 0.00951
C18 1 0.811740 0.775620 0.393433 11.00000 0.01702 0.01825 =
0.02742 -0.00005 -0.00088 0.00680
AFIX 43
H18 2 0.871214 0.811832 0.365196 11.00000 -1.20000
AFIX 0
C19 1 0.846488 0.806141 0.447733 11.00000 0.02643 0.01958 =
0.03276 -0.00581 -0.00928 0.01050
AFIX 43
H19 2 0.929913 0.863860 0.456461 11.00000 -1.20000
AFIX 0
C20 1 0.760225 0.752877 0.488907 11.00000 0.03959 0.02466 =
0.02435 -0.00554 -0.00733 0.02133
AFIX 43
H20 2 0.784691 0.774317 0.525753 11.00000 -1.20000
AFIX 0
C21 1 0.638202 0.668342 0.476723 11.00000 0.03528 0.03074 =
0.02123 0.00234 0.00582 0.01795
AFIX 43
H21 2 0.579362 0.631004 0.505122 11.00000 -1.20000
AFIX 0
C22 1 0.602761 0.638784 0.423091 11.00000 0.02067 0.02078 =
0.02371 0.00036 0.00306 0.00716
AFIX 43
H22 2 0.518887 0.581997 0.414676 11.00000 -1.20000
AFIX 0
HKLF 4
REM p-31c-neu in P-31c
REM R1 = 0.0308 for 4999 Fo > 4sig(Fo) and 0.0343 for all 5352 data
REM 287 parameters refined using 365 restraints
END
WGHT 0.0348 0.6278
REM Highest difference peak 0.224, deepest hole -0.252, 1-sigma level 0.053
!Q1 1 0.4074 0.2995 0.6529 11.00000 0.05 0.22
!Q2 1 0.6988 0.6930 0.2844 11.00000 0.05 0.22
!Q3 1 0.6041 0.5504 0.3254 11.00000 0.05 0.22
!Q40 1 0.8809 0.9280 0.3680 11.00000 0.05 0.13
ShelXFile-21/tests/resources/p21c.hkl 0000664 0000000 0000000 00004602140 14761331470 0017557 0 ustar 00root root 0000000 0000000 1 0 0 323.11 10.61
1 0 0 339.50 10.60
2 0 0 314.68 10.15
-2 0 0 315.79 10.22
-2 0 0 312.67 10.15
-3 0 0 259.16 8.54
-3 0 0 259.24 8.64
-3 0 0 270.71 8.60
-4 0 0 999.89 32.00
-4 0 0 1000.00 32.11
-5 0 0 2.58 0.56
-5 0 0 2.08 0.52
-5 0 0 2.02 0.43
-6 0 0 23.04 1.35
-6 0 0 23.49 1.42
-6 0 0 19.69 1.14
-7 0 0 69.32 2.90
-7 0 0 66.92 2.94
-7 0 0 66.54 2.64
-8 0 0 5.33 0.73
-8 0 0 6.08 0.95
-9 0 0 17.52 1.60
-9 0 0 16.39 1.29
-10 0 0 2.83 0.91
-10 0 0 1.14 0.65
-11 0 0 22.53 2.03
-12 0 0 9.30 1.53
-13 0 0 11.00 1.72
-1 -1 0 76.37 2.49
1 -1 0 74.95 2.45
1 -1 0 77.64 2.44
1 1 0 68.99 2.42
-2 -1 0 0.62 0.18
-2 -1 0 1.19 0.27
-2 -1 0 0.83 0.23
2 1 0 0.66 0.21
2 1 0 0.76 0.17
-2 1 0 0.79 0.19
-2 1 0 0.68 0.21
-2 1 0 0.62 0.21
-3 -1 0 13.21 0.64
-3 -1 0 13.54 0.74
-3 -1 0 13.88 0.79
3 1 0 13.92 0.73
-3 1 0 12.77 0.73
-3 1 0 14.33 0.75
-3 1 0 12.72 0.65
-4 -1 0 117.08 3.99
-4 -1 0 110.15 3.84
-4 -1 0 116.53 4.04
-4 1 0 118.49 4.00
4 1 0 111.07 3.94
-4 1 0 109.70 3.97
-4 1 0 106.72 3.84
-5 -1 0 4.44 0.68
-5 -1 0 4.14 0.61
-5 -1 0 3.94 0.50
-5 1 0 3.75 0.60
5 1 0 2.56 0.50
-5 1 0 3.61 0.61
-5 1 0 3.48 0.50
-6 -1 0 0.01 0.40
-6 -1 0 0.27 0.37
-6 -1 0 0.88 0.53
-6 1 0 1.29 0.53
-6 1 0 0.45 0.43
6 1 0 0.64 0.40
-6 1 0 0.30 0.36
-7 -1 0 22.76 1.27
-7 -1 0 23.35 1.53
-7 -1 0 23.60 1.47
-7 1 0 21.73 1.41
-7 1 0 25.26 1.31
-7 1 0 22.54 1.48
7 1 0 24.87 1.40
-8 -1 0 26.96 1.77
-8 -1 0 29.44 1.51
-8 1 0 26.00 1.77
-8 1 0 25.31 1.47
-9 -1 0 14.34 1.12
-9 -1 0 14.54 1.48
-9 1 0 15.34 1.51
-9 1 0 12.48 1.13
-10 -1 0 3.27 0.96
-10 1 0 4.00 0.82
-10 1 0 2.99 0.95
-11 -1 0 12.75 1.63
-11 1 0 17.96 1.82
-12 -1 0 0.21 0.90
-12 1 0 -0.68 0.82
-13 -1 0 5.20 1.38
-13 1 0 5.04 1.34
0 2 0 501.69 16.01
-1 -2 0 342.64 11.14
-1 -2 0 345.44 11.09
1 -2 0 364.50 11.14
1 -2 0 362.34 11.06
1 2 0 327.19 11.09
-1 2 0 339.38 11.13
1 2 0 347.42 11.06
-2 -2 0 39.22 1.38
-2 -2 0 38.56 1.50
-2 -2 0 39.76 1.47
-2 2 0 39.76 1.42
2 2 0 34.84 1.36
-2 2 0 38.75 1.45
2 2 0 38.72 1.46
-2 2 0 41.44 1.43
-3 -2 0 188.80 6.18
-3 -2 0 190.81 6.27
-3 -2 0 186.04 6.34
3 2 0 187.22 6.25
-3 2 0 187.39 6.21
-3 2 0 192.00 6.25
-3 2 0 188.19 6.26
-4 -2 0 36.03 1.67
-4 -2 0 38.34 1.65
-4 -2 0 37.18 1.47
-4 2 0 39.05 1.62
4 2 0 35.80 1.58
-4 2 0 35.81 1.49
-4 2 0 38.37 1.60
-5 -2 0 3.48 0.62
-5 -2 0 3.17 0.46
-5 -2 0 2.96 0.57
-5 2 0 3.79 0.58
-5 2 0 2.65 0.47
-5 2 0 3.49 0.59
5 2 0 3.46 0.54
-6 -2 0 6.00 0.77
-6 -2 0 6.14 0.85
-6 -2 0 7.92 0.69
6 2 0 6.06 0.72
-6 2 0 6.57 0.68
-6 2 0 6.25 0.79
-6 2 0 8.85 0.86
-7 -2 0 2.17 0.50
-7 -2 0 2.26 0.59
-7 -2 0 1.17 0.63
-7 2 0 1.79 0.64
-7 2 0 2.57 0.55
-7 2 0 1.76 0.54
7 2 0 1.79 0.52
-8 -2 0 62.65 2.64
-8 -2 0 66.48 3.09
-8 2 0 66.64 2.97
-8 2 0 69.78 2.74
-9 -2 0 4.77 1.01
-9 -2 0 4.47 0.75
-9 2 0 4.75 0.97
-9 2 0 5.25 0.84
-10 -2 0 0.10 0.73
-10 2 0 -0.01 0.58
-10 2 0 -0.43 0.68
-11 -2 0 25.48 2.05
-11 2 0 22.74 2.04
-12 -2 0 5.24 1.29
-12 2 0 2.46 1.08
-13 -2 0 1.36 1.13
-13 2 0 0.72 1.03
0 -3 0 0.05 0.09
0 -3 0 -0.19 0.09
0 3 0 -0.15 0.11
-1 -3 0 236.56 7.76
-1 -3 0 231.52 7.74
-1 -3 0 233.73 7.72
-1 -3 0 248.99 7.72
-1 3 0 245.31 7.63
-1 3 0 240.19 7.75
1 3 0 243.60 7.71
1 3 0 237.11 7.75
1 3 0 243.04 7.72
-1 3 0 233.49 7.69
-2 -3 0 1.62 0.23
-2 -3 0 1.04 0.26
-2 -3 0 0.87 0.30
-2 -3 0 1.47 0.31
-2 3 0 1.36 0.25
2 3 0 1.12 0.25
-2 3 0 0.99 0.24
-2 3 0 1.33 0.22
2 3 0 1.28 0.20
-3 -3 0 3.08 0.31
-3 -3 0 3.05 0.40
-3 -3 0 2.31 0.40
3 3 0 2.78 0.37
-3 3 0 3.07 0.39
-3 3 0 2.87 0.35
-3 3 0 3.67 0.39
-4 -3 0 9.68 0.85
-4 -3 0 13.43 0.87
-4 -3 0 8.56 0.62
-4 3 0 9.87 0.69
-4 3 0 9.95 0.76
-4 3 0 10.70 0.78
4 3 0 9.62 0.77
-5 -3 0 34.45 1.79
-5 -3 0 37.52 1.75
-5 -3 0 37.21 1.53
5 3 0 38.31 1.70
-5 3 0 37.02 1.60
-5 3 0 36.12 1.70
-5 3 0 35.96 1.68
-6 -3 0 6.01 0.60
-6 -3 0 6.17 0.84
-6 -3 0 5.49 0.74
-6 3 0 7.30 0.80
-6 3 0 6.25 0.69
6 3 0 5.43 0.69
-6 3 0 6.05 0.75
-7 -3 0 1.14 0.64
-7 -3 0 0.86 0.52
-7 -3 0 0.39 0.37
-7 3 0 -0.34 0.48
-7 3 0 0.46 0.43
-7 3 0 0.18 0.43
-8 -3 0 13.71 1.03
-8 -3 0 12.85 1.37
-8 3 0 13.38 1.30
-8 3 0 11.81 1.05
-9 -3 0 6.26 0.82
-9 -3 0 4.20 1.04
-9 3 0 5.76 1.01
-9 3 0 5.77 0.86
-10 -3 0 5.70 1.12
-10 3 0 7.34 1.02
-10 3 0 6.68 1.18
-11 -3 0 3.58 1.09
-11 3 0 1.27 0.89
-12 -3 0 25.36 2.34
-12 3 0 21.86 2.09
-13 -3 0 0.93 1.09
-13 3 0 0.95 1.14
0 -4 0 49.17 1.73
0 4 0 50.57 1.72
0 4 0 53.78 1.84
0 4 0 52.29 1.81
-1 -4 0 128.14 4.28
-1 -4 0 129.73 4.21
-1 -4 0 126.68 4.24
-1 4 0 126.11 4.24
1 4 0 117.94 4.26
-1 4 0 134.89 4.23
2 -4 0 23.45 0.87
2 -4 0 20.74 0.96
-2 -4 0 21.40 1.06
-2 -4 0 22.11 1.06
-2 -4 0 22.74 0.91
-2 -4 0 22.29 1.02
-2 4 0 22.61 0.87
-2 4 0 21.54 0.96
-2 4 0 23.28 0.98
2 4 0 21.34 1.00
-3 -4 0 20.35 1.09
-3 -4 0 19.91 1.10
-3 -4 0 20.00 0.90
3 -4 0 21.21 1.00
-3 -4 0 21.33 1.04
-3 4 0 20.56 0.95
3 4 0 20.22 1.04
-3 4 0 22.47 0.94
-3 4 0 21.99 1.02
-4 -4 0 22.03 1.22
4 -4 0 20.44 1.12
-4 -4 0 21.92 1.29
-4 -4 0 22.61 1.03
4 4 0 22.11 1.19
-4 4 0 23.64 1.13
-4 4 0 24.13 1.16
-4 4 0 24.77 1.22
-5 -4 0 6.32 0.57
-5 -4 0 3.56 0.69
-5 -4 0 4.41 0.67
5 -4 0 5.77 0.64
-5 4 0 6.61 0.69
-5 4 0 5.76 0.69
5 4 0 5.63 0.66
-5 4 0 6.14 0.64
-6 -4 0 -0.04 0.32
-6 -4 0 0.05 0.49
6 -4 0 0.39 0.36
-6 -4 0 -0.25 0.39
-6 4 0 -0.38 0.34
-6 4 0 -0.28 0.36
-6 4 0 -0.18 0.42
6 4 0 0.25 0.37
-7 -4 0 23.13 1.47
-7 -4 0 23.26 1.23
-7 -4 0 22.59 1.60
7 -4 0 22.19 1.35
-7 4 0 24.16 1.48
-7 4 0 22.53 1.31
-7 4 0 23.20 1.43
-8 -4 0 10.82 0.92
-8 -4 0 9.46 1.24
-8 4 0 9.57 1.09
-8 4 0 9.09 0.97
-9 -4 0 31.35 1.61
-9 -4 0 26.84 1.98
-9 4 0 26.27 1.84
-9 4 0 27.27 1.67
-10 -4 0 8.38 1.32
-10 4 0 11.23 1.18
-10 4 0 11.68 1.38
-11 -4 0 0.80 0.95
-11 4 0 -0.33 0.78
-11 4 0 -0.84 0.63
-12 -4 0 4.12 1.27
-12 4 0 5.66 1.27
-13 -4 0 -0.21 1.01
-13 4 0 1.60 1.10
-1 -5 0 99.32 3.32
-1 -5 0 96.25 3.31
-1 -5 0 95.56 3.36
-1 -5 0 93.45 3.28
-1 5 0 100.15 3.33
-1 5 0 98.69 3.31
2 -5 0 141.46 4.60
2 -5 0 136.79 4.43
-2 -5 0 130.90 4.66
-2 -5 0 134.51 4.55
-2 -5 0 136.01 4.70
-2 -5 0 138.23 4.63
-2 5 0 133.44 4.59
-2 5 0 136.60 4.44
2 5 0 136.24 4.62
2 5 0 133.43 4.69
-2 5 0 146.23 4.64
-3 -5 0 162.56 5.76
-3 -5 0 165.13 5.68
-3 -5 0 167.17 5.76
-3 -5 0 164.01 5.56
3 -5 0 166.95 5.63
-3 5 0 166.70 5.53
3 5 0 171.21 5.68
-3 5 0 171.26 5.65
-3 5 0 174.62 5.65
-4 -5 0 53.76 2.23
4 -5 0 51.87 2.13
-4 -5 0 52.19 2.28
-4 -5 0 52.63 2.01
-4 5 0 50.52 2.13
4 5 0 55.41 2.21
-4 5 0 56.52 2.13
-4 5 0 57.24 2.08
5 -5 0 0.74 0.37
-5 -5 0 0.85 0.34
-5 -5 0 -0.21 0.46
-5 -5 0 0.68 0.44
-5 5 0 0.60 0.38
-5 5 0 0.48 0.39
5 5 0 0.50 0.39
-5 5 0 0.86 0.43
6 -5 0 1.63 0.43
-6 -5 0 1.27 0.58
-6 -5 0 0.87 0.39
-6 -5 0 0.92 0.48
-6 5 0 1.35 0.50
6 5 0 1.63 0.47
-6 5 0 1.53 0.46
-6 5 0 1.07 0.46
-7 -5 0 3.38 0.80
-7 -5 0 3.87 0.59
-7 -5 0 3.36 0.72
7 -5 0 4.47 0.69
-7 5 0 5.45 0.73
-7 5 0 4.67 0.74
-7 5 0 3.30 0.69
-8 -5 0 37.10 2.21
-8 -5 0 36.46 1.72
-8 5 0 35.37 1.82
-8 5 0 35.47 1.99
-9 -5 0 13.80 1.55
-9 5 0 18.50 1.33
-9 5 0 16.41 1.49
-10 -5 0 1.69 0.91
-10 5 0 4.64 1.02
-10 5 0 3.49 0.86
-11 -5 0 5.00 1.24
-11 5 0 5.02 1.00
-11 5 0 4.76 1.10
-12 -5 0 5.86 1.39
-12 5 0 11.40 1.58
-13 -5 0 6.28 1.53
-13 5 0 7.85 1.55
0 -6 0 146.35 4.71
0 6 0 139.21 4.83
0 6 0 146.49 4.83
-1 -6 0 91.70 3.16
-1 -6 0 87.69 3.23
-1 -6 0 93.55 3.17
1 6 0 89.17 3.24
-1 6 0 92.16 3.18
-1 6 0 95.55 3.21
-2 -6 0 24.36 1.20
-2 -6 0 23.14 1.15
-2 -6 0 23.76 1.02
-2 -6 0 25.33 1.15
2 -6 0 24.63 1.10
-2 6 0 25.27 1.12
-2 6 0 25.69 1.11
2 6 0 24.17 1.19
-3 -6 0 155.38 5.26
3 -6 0 150.61 5.12
-3 -6 0 153.52 5.06
-3 -6 0 148.92 5.27
-3 -6 0 144.31 5.17
-3 6 0 144.79 5.11
-3 6 0 156.89 5.16
3 6 0 149.38 5.16
-3 6 0 151.04 4.96
-4 -6 0 89.41 3.09
-4 -6 0 85.26 3.36
4 -6 0 84.39 3.19
-4 -6 0 82.61 3.27
4 6 0 85.85 3.24
-4 6 0 88.44 3.22
-4 6 0 91.77 3.21
-4 6 0 86.75 3.07
-5 -6 0 11.48 1.07
-5 -6 0 8.84 0.89
5 -6 0 9.24 0.84
-5 -6 0 9.56 0.73
-5 6 0 10.17 0.88
-5 6 0 11.88 0.88
-5 6 0 10.48 0.81
5 6 0 8.99 0.87
-6 -6 0 1.09 0.52
-6 -6 0 0.69 0.54
6 -6 0 1.04 0.41
-6 -6 0 0.02 0.33
6 6 0 0.20 0.37
-6 6 0 0.57 0.39
-6 6 0 1.17 0.46
-6 6 0 0.09 0.39
-7 -6 0 112.62 4.04
-7 -6 0 112.18 4.53
-7 6 0 110.70 4.21
-7 6 0 112.57 4.18
-8 -6 0 -0.19 0.68
-8 -6 0 -0.76 0.44
-8 6 0 -0.20 0.56
-8 6 0 -0.07 0.52
-9 -6 0 22.49 1.86
-9 6 0 25.87 1.78
-9 6 0 29.60 1.66
-10 -6 0 3.82 1.12
-10 6 0 4.70 0.92
-10 6 0 2.52 0.90
-11 -6 0 3.65 1.19
-11 6 0 6.48 1.08
-11 6 0 3.55 1.04
-12 -6 0 2.08 1.18
-12 6 0 0.57 0.93
-13 -6 0 0.89 1.13
0 7 0 1.55 0.30
-1 -7 0 21.28 1.07
-1 -7 0 22.41 1.01
1 7 0 21.42 1.00
-1 7 0 22.27 1.04
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ShelXFile-21/tests/resources/p21c.res 0000664 0000000 0000000 00000043577 14761331470 0017603 0 ustar 00root root 0000000 0000000 TITL p21c in P2(1)/c
created by SHELXL-2018/3 at 16:18:25 on 03-May-2018
CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90
ZERR 4 0.0003 0.0005 0.0005 0 0.001 0
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H O F Al Ga
UNIT 1 2 3 4 5 6
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 10
PLAN 20
TEMP -173.18
ACTA 45
SIZE 0.12 0.23 0.33
DELU 0.04
BOND_* $H
fmap 2
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]- REM =
from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM doi:10.1107/S1600576715005580
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
DEFS 0.0234 0.123 0.0123 0.0456 1.23
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
DFIX_CCF3 1.44 0.02 O1 C1
SADI_CCF3 0.1 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_* O1 > F9
SAME_CCF3 O1 > F9
REM For further cards:
WGHT 0.049 0.0
FVAR 0.08684 0.48096 0.55764
RESI 4 CCF3
PART 2 -31
O1 3 0.074835 0.238436 0.402457 -31.00000 0.01579 0.03095 =
0.01852 -0.00468 -0.00210 0.01153
C1 1 0.028576 0.234542 0.337234 -31.00000 0.02311 0.03617 =
0.01096 -0.01000 0.00201 0.00356
C2 1 0.121540 0.194460 0.298291 -31.00000 0.02960 0.04586 =
0.01555 -0.00485 -0.00023 0.01102
F1 4 0.241900 0.211233 0.314197 -31.00000 0.02029 0.06494 =
0.02841 -0.00285 0.00512 0.01642
F2 4 0.098797 0.200975 0.234210 -31.00000 0.03990 0.07427 =
0.01638 -0.00978 0.00426 0.01510
F3 4 0.112375 0.132048 0.311380 -31.00000 0.05736 0.03839 =
0.03444 -0.00580 0.00169 0.01890
C3 1 -0.103502 0.202241 0.332346 -31.00000 0.02864 0.06150 =
0.01464 -0.00621 -0.00347 -0.00667
F4 4 -0.194239 0.242467 0.347077 -31.00000 0.01934 0.08422 =
0.03135 -0.01447 -0.00634 0.00704
F5 4 -0.106378 0.152755 0.373514 -31.00000 0.05083 0.07303 =
0.05196 0.01867 -0.01209 -0.02261
F6 4 -0.132107 0.178669 0.272635 -31.00000 0.03544 0.08301 =
0.02571 -0.02102 -0.00635 -0.01918
C4 1 0.018702 0.302508 0.307595 -31.00000 0.04608 0.04134 =
0.01911 -0.00021 -0.00914 0.00573
F7 4 -0.033689 0.340543 0.350061 -31.00000 0.06375 0.04441 =
0.03864 -0.00811 -0.01437 0.02588
F8 4 -0.057354 0.300876 0.252663 -31.00000 0.07921 0.07333 =
0.03022 0.00207 -0.02887 0.02608
F9 4 0.130286 0.325479 0.293388 -31.00000 0.06204 0.04346 =
0.03540 0.00835 -0.00140 -0.01178
PART 0
RESI 0
REM REM DSR PUT OC(CF3)3 WITH O1 C1 C4 ON O1_3A C1_3A Q6 PART 2 OCC -31
REM
GA1 6 0.639514 0.561736 0.237758 11.00000 0.02411 0.02509 =
0.02492 0.00001 -0.00158 0.00159
AL1 5 0.064280 0.260190 0.478723 11.00000 0.01606 0.01976 =
0.01375 -0.00004 -0.00222 0.00123
O1 3 0.120468 0.336570 0.494134 11.00000 0.01597 0.02185 =
0.02314 -0.00117 -0.00224 -0.00158
O2 3 -0.097347 0.260917 0.489316 11.00000 0.01699 0.02604 =
0.01664 -0.00417 0.00042 0.00073
F10 4 -0.362557 0.278255 0.447769 11.00000 0.02264 0.04202 =
0.02730 0.00098 -0.01012 0.00187
F11 4 -0.404368 0.257817 0.547035 11.00000 0.02061 0.04886 =
0.03559 -0.00164 0.00539 -0.00228
F12 4 -0.301423 0.189573 0.492527 11.00000 0.02693 0.02714 =
0.04242 -0.00400 -0.00182 -0.00533
F13 4 -0.175185 0.202425 0.610083 11.00000 0.04034 0.04367 =
0.02847 0.01315 0.00119 0.00375
F14 4 -0.031515 0.275544 0.616640 11.00000 0.02289 0.05767 =
0.02211 -0.00627 -0.00814 0.00752
F15 4 -0.222344 0.297022 0.641449 11.00000 0.03254 0.06814 =
0.01963 -0.00711 0.00369 0.01577
F16 4 -0.313279 0.377295 0.540567 11.00000 0.02355 0.03306 =
0.04461 -0.00662 -0.00018 0.00941
F17 4 -0.189445 0.376059 0.461252 11.00000 0.04568 0.02832 =
0.03495 0.00596 0.00448 0.00190
F18 4 -0.110397 0.386665 0.560069 11.00000 0.02682 0.03303 =
0.04593 -0.01526 -0.00145 -0.00434
C5 1 -0.187320 0.282849 0.527509 11.00000 0.01750 0.02237 =
0.01766 -0.00027 -0.00199 0.00127
C6 1 -0.315961 0.251666 0.503981 11.00000 0.02208 0.02832 =
0.02383 0.00048 0.00090 0.00066
C7 1 -0.154317 0.264427 0.600368 11.00000 0.02017 0.03750 =
0.02244 -0.00181 -0.00026 0.00595
C8 1 -0.201067 0.356753 0.522179 11.00000 0.02167 0.02902 =
0.02941 -0.00589 0.00037 0.00036
C1 1 0.223141 0.375178 0.503818 11.00000 0.01566 0.02218 =
0.02107 0.00104 -0.00348 -0.00053
C2 1 0.325780 0.359141 0.456111 11.00000 0.02157 0.02862 =
0.03027 -0.00071 -0.00038 -0.00059
F1 4 0.290691 0.379726 0.395764 11.00000 0.03935 0.04638 =
0.02531 0.00200 0.00756 -0.00333
F2 4 0.342782 0.296341 0.451995 11.00000 0.02510 0.03091 =
0.04948 -0.00953 0.00443 0.00466
F3 4 0.439101 0.385304 0.473512 11.00000 0.01753 0.04352 =
0.05141 -0.00541 0.00373 -0.00643
C3 1 0.178857 0.445109 0.492599 11.00000 0.02224 0.02551 =
0.02731 0.00167 -0.00198 -0.00082
F4 4 0.100281 0.449627 0.439087 11.00000 0.03711 0.03268 =
0.03461 0.00785 -0.01233 0.00734
F5 4 0.116027 0.466251 0.542724 11.00000 0.03130 0.02827 =
0.03900 -0.00871 0.00248 0.00370
F6 4 0.276150 0.485252 0.485742 11.00000 0.03305 0.02487 =
0.04651 0.00510 0.00086 -0.00680
C4 1 0.282165 0.368631 0.575532 11.00000 0.02737 0.02972 =
0.02611 0.00062 -0.00753 -0.00361
F7 4 0.358325 0.417829 0.593767 11.00000 0.03452 0.03946 =
0.03401 -0.00363 -0.01521 -0.00994
F8 4 0.351893 0.315205 0.582802 11.00000 0.03637 0.03413 =
0.04113 0.00793 -0.02042 0.00474
F9 4 0.192067 0.365522 0.617269 11.00000 0.04146 0.05393 =
0.02012 0.00219 0.00002 -0.00935
C34 1 0.369705 0.548727 0.213197 11.00000 0.01997 0.02249 =
0.03076 -0.00483 -0.00288 0.00111
AFIX 43
H34 2 0.340371 0.506496 0.203858 11.00000 -1.20000
AFIX 0
C33 1 0.380570 0.569531 0.277905 11.00000 0.01595 0.03247 =
0.02434 0.00125 -0.00203 0.00419
C32 1 0.425169 0.631358 0.290541 11.00000 0.01542 0.03211 =
0.02656 -0.00928 -0.00400 0.00558
AFIX 43
H32 2 0.435581 0.645812 0.334521 11.00000 -1.20000
AFIX 0
C35 1 0.400682 0.588146 0.161619 11.00000 0.01783 0.02846 =
0.02230 -0.00167 -0.00586 0.00291
C30 1 0.443761 0.649857 0.176365 11.00000 0.02024 0.02432 =
0.02616 0.00450 -0.00253 0.00413
AFIX 43
H30 2 0.466096 0.677175 0.141971 11.00000 -1.20000
AFIX 0
C36 1 0.383703 0.565136 0.092080 11.00000 0.04290 0.03599 =
0.02255 -0.00270 -0.00386 0.00018
AFIX 137
H36A 2 0.294850 0.571445 0.075385 11.00000 -1.50000
H36B 2 0.405081 0.519563 0.090358 11.00000 -1.50000
H36C 2 0.440111 0.589402 0.065167 11.00000 -1.50000
AFIX 0
C31 1 0.454829 0.672447 0.240679 11.00000 0.01654 0.02494 =
0.03573 -0.00430 -0.00382 0.00409
C37 1 0.341150 0.527440 0.332522 11.00000 0.02655 0.04346 =
0.02844 0.00164 0.00199 -0.00430
AFIX 137
H37A 2 0.409001 0.526870 0.367900 11.00000 -1.50000
H37B 2 0.326196 0.483861 0.316092 11.00000 -1.50000
H37C 2 0.262597 0.544192 0.349121 11.00000 -1.50000
AFIX 0
C38 1 0.494303 0.740496 0.255560 11.00000 0.03639 0.02792 =
0.04823 -0.00738 -0.00692 -0.00106
AFIX 137
H38A 2 0.530222 0.759352 0.217171 11.00000 -1.50000
H38B 2 0.558658 0.741083 0.292597 11.00000 -1.50000
H38C 2 0.419702 0.765312 0.266591 11.00000 -1.50000
AFIX 0
C21 1 0.721945 0.447951 0.167553 11.00000 0.02895 0.02285 =
0.02620 -0.00348 -0.00155 0.00708
C20 1 0.838299 0.474760 0.190372 11.00000 0.02345 0.03004 =
0.02891 0.00413 0.00469 0.00693
AFIX 43
H20 2 0.894192 0.490747 0.159810 11.00000 -1.20000
AFIX 0
C23 1 0.673436 0.429169 0.280515 11.00000 0.03009 0.01943 =
0.02962 0.00333 0.00332 0.00506
C25 1 0.874370 0.478621 0.256916 11.00000 0.01974 0.02796 =
0.03492 0.00298 -0.00733 0.00372
C22 1 0.641003 0.425688 0.213103 11.00000 0.02678 0.02173 =
0.03419 -0.00073 -0.00335 0.00181
AFIX 43
H22 2 0.561283 0.407559 0.198146 11.00000 -1.20000
AFIX 0
C28 1 0.685659 0.443539 0.095306 11.00000 0.05026 0.03684 =
0.02582 -0.00655 -0.00448 0.00290
AFIX 137
H28A 2 0.672270 0.486648 0.077319 11.00000 -1.50000
H28B 2 0.606834 0.418689 0.088044 11.00000 -1.50000
H28C 2 0.754260 0.422411 0.073537 11.00000 -1.50000
AFIX 0
C27 1 0.588439 0.401777 0.328925 11.00000 0.04256 0.04062 =
0.03932 0.00850 0.00633 -0.00200
AFIX 137
H27A 2 0.582501 0.431808 0.365277 11.00000 -1.50000
H27B 2 0.623930 0.361114 0.345619 11.00000 -1.50000
H27C 2 0.503219 0.394469 0.307585 11.00000 -1.50000
AFIX 0
C24 1 0.790626 0.456427 0.301107 11.00000 0.03211 0.02719 =
0.02314 0.00019 -0.00474 0.00905
AFIX 43
H24 2 0.813754 0.459897 0.346612 11.00000 -1.20000
AFIX 0
C26 1 1.002704 0.505424 0.281377 11.00000 0.02883 0.06245 =
0.05045 0.00721 -0.01299 -0.00249
AFIX 137
H26A 2 1.045619 0.523155 0.244543 11.00000 -1.50000
H26B 2 1.055140 0.471226 0.302028 11.00000 -1.50000
H26C 2 0.990520 0.539262 0.313413 11.00000 -1.50000
AFIX 0
RESI 1 CCF3
PART 1 21
O1 3 0.157034 0.209303 0.526987 21.00000 0.02290 0.01854 =
0.02024 -0.00272 0.00061 0.00702
C1 1 0.198924 0.149501 0.543934 21.00000 0.02042 0.01328 =
0.02551 0.00269 -0.00452 -0.00369
C2 1 0.283495 0.124820 0.490346 21.00000 0.04415 0.02527 =
0.02880 0.00167 -0.00040 0.00879
F1 4 0.356079 0.075059 0.510660 21.00000 0.04680 0.02795 =
0.02756 -0.00401 -0.00109 0.01257
F2 4 0.359587 0.170574 0.471352 21.00000 0.03966 0.03647 =
0.04562 0.00742 0.01860 0.01182
F3 4 0.212190 0.104131 0.438109 21.00000 0.07988 0.03917 =
0.02893 -0.01179 -0.02107 0.02432
C3 1 0.086376 0.103363 0.549724 21.00000 0.02202 0.03151 =
0.06369 0.01467 -0.00611 0.00072
F4 4 0.116692 0.041286 0.547341 21.00000 0.03274 0.02737 =
0.10682 0.02075 -0.00839 -0.00194
F5 4 -0.004988 0.114179 0.502041 21.00000 0.03129 0.03553 =
0.09741 0.00895 -0.03336 -0.00876
F6 4 0.032538 0.113014 0.606758 21.00000 0.04067 0.05287 =
0.08384 0.03216 0.03070 0.00247
C4 1 0.280608 0.152857 0.609877 21.00000 0.03663 0.02719 =
0.02397 0.00616 -0.00710 0.00764
F7 4 0.222275 0.187998 0.652487 21.00000 0.06647 0.04863 =
0.01636 0.00446 -0.00456 0.02286
F8 4 0.298250 0.094450 0.636824 21.00000 0.04968 0.03156 =
0.02767 0.01224 -0.00834 0.01310
F9 4 0.394933 0.177213 0.602431 21.00000 0.02826 0.03939 =
0.04497 -0.00388 -0.01890 0.00193
PART 0
RESI 0
RESI 2 CCF3
PART 2 -21
O1 3 0.142141 0.207281 0.533641 -21.00000 0.02290 0.02740 =
0.01053 0.00720 0.00036 0.00563
C1 1 0.182648 0.146456 0.545549 -21.00000 0.01893 0.02594 =
0.02031 -0.00019 -0.00484 0.00936
C2 1 0.192984 0.140449 0.621265 -21.00000 0.04315 0.02747 =
0.02385 0.00686 -0.00757 0.00126
F1 4 0.245205 0.192674 0.649231 -21.00000 0.05143 0.03826 =
0.03193 -0.00579 -0.01865 -0.00485
F2 4 0.264027 0.090306 0.642441 -21.00000 0.06073 0.04450 =
0.03972 0.01630 -0.01260 0.01460
F3 4 0.078582 0.131920 0.643529 -21.00000 0.05691 0.04955 =
0.03374 0.01040 0.01881 0.00375
C3 1 0.091542 0.095062 0.515334 -21.00000 0.02780 0.03105 =
0.03622 0.00015 -0.00420 0.00231
F4 4 0.107933 0.085470 0.452542 -21.00000 0.05359 0.03858 =
0.03371 -0.01253 -0.00959 0.00645
F5 4 -0.029902 0.112024 0.519910 -21.00000 0.02234 0.04392 =
0.06318 -0.00456 -0.00580 -0.00361
F6 4 0.109352 0.039100 0.546088 -21.00000 0.05363 0.02466 =
0.04643 -0.00160 -0.00624 -0.00337
C4 1 0.316387 0.137078 0.519902 -21.00000 0.03116 0.02615 =
0.05093 0.00984 0.00709 0.00398
F7 4 0.319119 0.157467 0.458245 -21.00000 0.04376 0.04441 =
0.04485 0.01680 0.01959 0.01340
F8 4 0.353688 0.075732 0.521565 -21.00000 0.02966 0.03601 =
0.05482 0.01221 0.00815 0.02092
F9 4 0.405819 0.168092 0.556659 -21.00000 0.02247 0.03769 =
0.09070 0.00429 -0.00681 -0.00325
PART 0
RESI 0
RESI 3 CF3
PART 1 31
O1 3 0.087763 0.232808 0.398354 31.00000 0.01707 0.02924 =
0.00692 -0.00661 0.00156 0.00658
C1 1 0.036610 0.231570 0.336510 31.00000 0.01434 0.02998 =
0.01797 0.00134 -0.00911 0.00584
C2 1 0.150502 0.233262 0.294438 31.00000 0.03946 0.03987 =
0.01789 -0.00400 -0.00262 0.00844
F1 4 0.122782 0.211275 0.232658 31.00000 0.03961 0.06075 =
0.01181 -0.00492 0.00173 0.00327
F2 4 0.246159 0.194445 0.319696 31.00000 0.02778 0.05311 =
0.02912 -0.00355 -0.00327 0.01729
F3 4 0.196682 0.292032 0.290371 31.00000 0.04403 0.04759 =
0.02854 0.00203 0.00562 -0.01235
C3 1 -0.052849 0.288661 0.318395 31.00000 0.03382 0.03990 =
0.02033 -0.00385 -0.00609 0.01178
F4 4 -0.005258 0.342945 0.346650 31.00000 0.04999 0.02714 =
0.02833 -0.00376 -0.01206 0.01276
F5 4 -0.067147 0.301053 0.253782 31.00000 0.04179 0.03970 =
0.01625 0.00060 -0.00415 0.01292
F6 4 -0.169084 0.279883 0.339273 31.00000 0.02378 0.06496 =
0.03144 0.00001 -0.00463 0.01704
C4 1 -0.039299 0.168627 0.325762 31.00000 0.03270 0.04277 =
0.02352 -0.00208 -0.01140 -0.00496
F7 4 -0.114803 0.157982 0.372858 31.00000 0.02849 0.05143 =
0.02641 -0.00326 0.00129 -0.01742
F8 4 -0.112445 0.168653 0.268184 31.00000 0.05470 0.04945 =
0.02846 0.00086 -0.02237 -0.00846
F9 4 0.041330 0.118693 0.324876 31.00000 0.05446 0.03222 =
0.03789 -0.00744 -0.01048 0.00542
RESI 0
PART 0
HKLF 4
REM p21c in P2(1)/c
REM wR2 = 0.1005, GooF = S = 1.016, Restrained GooF = 0.950 for all data
REM R1 = 0.0400 for 7085 Fo > 4sig(Fo) and 0.0794 for all 10786 data
REM 945 parameters refined using 1842 restraints
END
WGHT 0.0491 0.0000
REM Highest difference peak 0.407, deepest hole -0.691, 1-sigma level 0.073
Q1 1 0.6917 0.6019 0.2177 11.00000 0.04 0.41
Q2 1 0.7505 0.5648 0.2191 11.00000 0.04 0.36
Q3 1 0.6807 0.5284 0.2072 11.00000 0.04 0.36
Q4 1 0.7404 0.4707 0.0667 11.00000 0.04 0.34
Q5 1 0.2757 0.3719 0.4871 11.00000 0.04 0.33
Q6 1 0.6861 0.3929 0.0902 11.00000 0.04 0.33
Q7 1 0.5916 0.5882 0.2738 11.00000 0.04 0.32
Q8 1 0.6394 0.4371 0.3133 11.00000 0.04 0.31
Q9 1 -0.1805 0.3161 0.5155 11.00000 0.04 0.31
Q10 1 0.1831 0.3570 0.4989 11.00000 0.04 0.31
Q11 1 -0.1286 0.2541 0.4775 11.00000 0.04 0.30
Q12 1 0.5863 0.6686 0.2340 11.00000 0.04 0.30
Q13 1 0.5935 0.5392 0.2790 11.00000 0.04 0.30
Q14 1 0.1384 0.3035 0.4745 11.00000 0.04 0.30
Q15 1 -0.1350 0.2675 0.5111 11.00000 0.04 0.30
Q16 1 0.5875 0.5160 0.2605 11.00000 0.04 0.29
Q17 1 0.3483 0.5661 0.2460 11.00000 0.04 0.29
Q18 1 0.8796 0.5411 0.3471 11.00000 0.04 0.28
Q19 1 -0.1711 0.2796 0.5594 11.00000 0.04 0.28
Q20 1 -0.1122 0.2225 0.4997 11.00000 0.04 0.27
ShelXFile-21/tests/resources/p21c_a_only_isotropic.res 0000664 0000000 0000000 00000021745 14761331470 0023230 0 ustar 00root root 0000000 0000000 REM Solution 1 R1 0.256, Alpha = 0.0495 in P2(1)/c
REM C102 N32 Cl4 Cu0.5 S I6
TITL p21c in P2(1)/c
CELL 0.71073 23.6015 20.9757 26.1674 90.000 101.784 90.000
ZERR 8.00 0.0025 0.0017 0.0044 0.000 0.006 0.000
LATT 1
SYMM -X, 1/2+Y, 1/2-Z
SFAC C H N CL AU CU S I
UNIT 320 320 144 48 48 8 8 8
TEMP -162.0
SIZE 0.08 0.10 0.11
SHEL 999 0.898
L.S. 10
BOND
LIST 6
FMAP 2
PLAN 20
ANIS
DELU
I001 8 0.88194 0.13155 0.24642 11.00000 0.04116 62.33
I002 8 1.08258 0.00133 0.23927 11.00000 0.04429 61.85
I003 8 0.59863 -0.49713 -0.24675 11.00000 0.04475 61.42
I004 8 1.08340 0.25638 0.24196 11.00000 0.04768 60.96
I005 8 0.59429 -0.75641 -0.25222 11.00000 0.04561 60.17
I006 8 0.40196 -0.62126 -0.23632 11.00000 0.05487 57.36
CU07 6 1.00000 0.50000 0.00000 10.50000 0.06915 25.83
CL08 4 1.07831 0.54248 0.05962 11.00000 0.09650 13.14
S009 7 0.64732 -1.03995 -0.00306 11.00000 0.09610 12.65
CL0A 4 0.82300 -0.77978 0.05576 11.00000 0.12410 10.82
CL0B 4 0.72014 -0.57185 0.05555 11.00000 0.12877 10.02
CL0C 4 0.75580 -0.69052 0.01555 11.00000 0.11813 9.83
N00D 3 0.63694 -0.25234 0.02427 11.00000 0.05071 9.32
N00E 3 0.53503 -0.28600 0.01280 11.00000 0.05327 8.97
N00F 3 0.61057 -0.97231 0.05298 11.00000 0.05853 8.80
N00G 3 0.88124 -0.20141 -0.05422 11.00000 0.05522 8.22
N00H 3 0.71828 -0.35464 0.01621 11.00000 0.08450 7.52
N00I 3 0.89872 0.07859 0.13902 11.00000 0.07378 7.38
N00J 3 0.57054 -0.78012 -0.09643 11.00000 0.05468 7.20
N00K 3 0.77935 -0.84641 -0.04810 11.00000 0.06639 7.20
N00L 3 0.86805 0.05217 0.09618 11.00000 0.08568 7.17
N00M 3 1.04483 0.00773 0.34595 11.00000 0.07801 7.12
N00N 3 0.95082 0.17577 0.35275 11.00000 0.05484 7.10
N00O 3 0.81289 -0.33200 -0.04413 11.00000 0.08240 7.07
N00P 3 0.76437 -0.98657 -0.08686 11.00000 0.06355 6.99
N00Q 3 0.57155 -0.75657 -0.13917 11.00000 0.09138 6.96
N00R 3 0.70763 -0.73585 -0.07876 11.00000 0.06655 6.95
N00S 3 0.60402 -0.82554 -0.10510 11.00000 0.08094 6.89
N00T 3 0.99682 0.25336 0.13344 11.00000 0.07628 6.87
N00U 3 0.46468 -0.54331 -0.08880 11.00000 0.07245 6.86
N00V 3 0.68751 -1.09816 0.04992 11.00000 0.08871 6.86
N00W 3 0.80759 0.05839 0.09566 11.00000 0.08244 6.86
N00X 3 0.47011 -0.57262 -0.13177 11.00000 0.06761 6.86
N00Y 3 0.89219 0.19983 0.40043 11.00000 0.06282 6.85
N00Z 3 0.58724 -0.68649 -0.35608 11.00000 0.10124 6.84
N010 3 1.09627 -0.06341 0.38768 11.00000 0.07293 6.83
N011 3 1.06673 -0.01711 0.39606 11.00000 0.06117 6.82
N012 3 0.98428 0.26427 0.08763 11.00000 0.08992 6.80
N013 3 0.80293 -0.45294 0.07202 11.00000 0.07984 6.80
N014 3 0.49554 -0.47913 -0.40165 11.00000 0.06984 6.75
C015 1 0.52861 -0.42558 -0.39791 11.00000 0.07869 6.74
N016 3 0.94615 0.20764 0.40678 11.00000 0.07829 6.73
N017 3 1.03556 0.12456 0.36113 11.00000 0.07904 6.64
N018 3 0.68842 -1.02905 -0.08774 11.00000 0.09575 6.52
N019 3 0.65502 -0.56246 -0.14401 11.00000 0.06776 6.50
C01A 1 0.41454 -0.68008 -0.34726 11.00000 0.07412 6.49
C01B 1 0.51354 -0.49987 -0.34393 11.00000 0.06605 6.45
C01C 1 1.12702 0.19700 0.34492 11.00000 0.05101 6.44
C01D 1 1.06377 0.06191 0.12343 11.00000 0.06667 6.42
C01E 1 1.00934 0.06091 0.33698 11.00000 0.06796 6.40
C01F 1 0.92010 -0.18144 -0.00048 11.00000 0.05726 6.40
C01G 1 1.03152 0.31675 0.08737 11.00000 0.06671 6.34
C01H 1 0.41530 -0.55116 -0.08382 11.00000 0.07191 6.29
C01I 1 1.00951 0.19117 0.33531 11.00000 0.07768 6.28
C01J 1 0.62165 -0.62824 -0.15585 11.00000 0.05730 6.23
C01K 1 0.56639 -0.44119 -0.36042 11.00000 0.09120 6.22
C01L 1 0.32831 -0.68824 -0.38285 11.00000 0.08649 6.22
C01M 1 0.62067 -0.83643 -0.14680 11.00000 0.05832 6.16
C01N 1 0.98315 0.12350 0.12638 11.00000 0.06490 6.14
C01O 1 0.38039 -0.69138 -0.38632 11.00000 0.06836 6.10
C01P 1 0.96476 0.19417 0.14652 11.00000 0.06410 6.05
C01Q 1 0.95419 0.07704 0.14943 11.00000 0.06170 6.05
C01R 1 0.55502 -0.63284 -0.13737 11.00000 0.06286 5.99
C01S 1 0.62062 -0.74510 -0.40581 11.00000 0.06971 5.92
C01T 1 0.52954 -0.68932 -0.14614 11.00000 0.04898 5.91
C01U 1 1.05969 0.30930 0.14048 11.00000 0.08750 5.88
C01V 1 0.80461 0.09254 0.14647 11.00000 0.07632 5.86
C01W 1 1.11620 -0.07492 0.35022 11.00000 0.06535 5.79
C01X 1 0.52753 -0.56321 -0.15111 11.00000 0.06968 5.77
C01Y 1 0.90048 0.15504 0.31995 11.00000 0.05756 5.75
C01Z 1 0.85717 0.17779 0.35281 11.00000 0.06720 5.73
C020 1 1.05278 0.12136 0.13474 11.00000 0.08504 5.72
C021 1 0.59913 -0.69709 -0.40647 11.00000 0.08456 5.72
C022 1 0.48044 -0.55989 -0.33491 11.00000 0.07490 5.70
C023 1 0.59210 -0.78002 -0.17644 11.00000 0.07151 5.70
C024 1 0.37990 -0.57781 -0.12469 11.00000 0.07764 5.68
C025 1 0.50052 -0.62625 -0.36022 11.00000 0.04627 5.65
C026 1 1.11183 -0.09799 0.43591 11.00000 0.06941 5.65
C027 1 1.04727 0.28465 0.17056 11.00000 0.07272 5.65
C028 1 1.07881 -0.01322 0.31678 11.00000 0.07025 5.62
C029 1 0.64654 -0.51162 -0.17937 11.00000 0.06388 5.62
C02A 1 0.59756 -0.74344 -0.33402 11.00000 0.07529 5.59
C02B 1 0.46969 -0.67575 -0.34455 11.00000 0.06436 5.59
C02C 1 0.85174 0.10334 0.17257 11.00000 0.06882 5.59
C02D 1 0.57169 -0.62704 -0.33822 11.00000 0.06307 5.58
C02E 1 0.58003 -0.62438 -0.07097 11.00000 0.07931 5.56
C02F 1 0.55447 -0.47421 -0.31180 11.00000 0.06998 5.51
C02G 1 0.69852 -0.56659 -0.10273 11.00000 0.07502 5.49
C02H 1 1.17024 0.21461 0.39719 11.00000 0.09115 5.46
C02I 1 0.31679 -0.64904 -0.33786 11.00000 0.08956 5.44
C02J 1 0.64644 -1.03601 -0.06831 11.00000 0.08040 5.43
C02K 1 1.10467 0.13525 0.33852 11.00000 0.05952 5.43
C02L 1 0.74900 0.10599 0.15327 11.00000 0.09253 5.42
C02M 1 0.97144 0.13244 0.06404 11.00000 0.07654 5.41
C02N 1 1.05472 0.12657 0.42014 11.00000 0.06812 5.38
C02O 1 0.62016 -0.78536 -0.36334 11.00000 0.06887 5.37
C02P 1 0.62763 -0.87238 -0.06023 11.00000 0.06571 5.30
C02Q 1 1.16968 0.26988 0.39464 11.00000 0.06334 5.26
C02R 1 1.08283 0.01958 0.16044 11.00000 0.07619 5.26
C02S 1 1.11683 0.36300 0.14288 11.00000 0.07321 5.22
C02T 1 0.65517 -0.87294 -0.16132 11.00000 0.08690 5.19
C02U 1 1.12164 0.24396 0.31313 11.00000 0.06682 5.18
C02V 1 0.62522 -0.94063 -0.17985 11.00000 0.09303 5.15
C02W 1 0.72424 -0.51148 -0.10481 11.00000 0.06929 5.14
C02X 1 0.42296 -0.59331 -0.15939 11.00000 0.06933 5.10
C02Y 1 1.06531 0.03618 0.08459 11.00000 0.07047 5.08
C02Z 1 1.15446 -0.10567 0.33746 11.00000 0.07400 5.03
C030 1 1.09600 -0.02038 0.09089 11.00000 0.07684 4.94
C031 1 0.37503 -0.65229 -0.30701 11.00000 0.06941 4.93
C032 1 0.69047 -0.48480 -0.14474 11.00000 0.08948 4.91
C033 1 0.70370 -0.39742 -0.15354 11.00000 0.07335 4.88
C034 1 0.49095 -0.62324 -0.42029 11.00000 0.08735 4.87
C035 1 1.15980 0.29172 0.34929 11.00000 0.07650 4.85
C036 1 0.86652 0.21464 0.44952 11.00000 0.05869 4.85
C037 1 1.01839 0.36449 0.04004 11.00000 0.08635 4.84
C038 1 1.09146 0.43249 0.17295 11.00000 0.06662 4.82
C039 1 0.75855 0.05273 0.04717 11.00000 0.08832 4.76
C03A 1 0.79173 0.17070 0.34783 11.00000 0.08722 4.72
C03B 1 0.96287 -0.11443 0.07366 11.00000 0.07167 4.71
C03C 1 0.60924 -0.37690 -0.34735 11.00000 0.09320 4.71
C03D 1 0.52935 -0.39329 -0.44372 11.00000 0.07530 4.70
C03E 1 0.31523 -0.58755 -0.12846 11.00000 0.07605 4.66
C03F 1 1.18151 0.36502 0.34297 11.00000 0.08942 4.66
C03G 1 1.12127 -0.17884 0.31534 11.00000 0.10236 4.59
C03H 1 0.64112 -0.85076 -0.35465 11.00000 0.09359 4.55
C03I 1 1.10929 -0.04428 0.13383 11.00000 0.07691 4.49
C03J 1 0.76632 -0.49221 -0.05640 11.00000 0.07812 4.42
C03K 1 0.58036 -0.31407 -0.32641 11.00000 0.06307 4.35
C03L 1 0.66515 -0.36134 -0.13888 11.00000 0.08117 4.26
C03M 1 0.39089 -0.54614 -0.03269 11.00000 0.08110 4.19
C03N 1 0.73479 0.05759 0.20892 11.00000 0.08234 4.15
C03O 1 1.14355 0.46319 0.19409 11.00000 0.08189 4.09
C03P 1 0.56627 -0.93480 -0.23305 11.00000 0.08286 4.08
C03Q 1 0.26726 -0.64643 -0.32867 11.00000 0.08992 4.08
C03R 1 0.27769 -0.70884 -0.43268 11.00000 0.08472 4.07
C03S 1 0.73377 -0.00301 0.19260 11.00000 0.09144 4.01
C03T 1 0.59549 -0.88146 -0.37273 11.00000 0.08997 4.00
C03U 1 0.64024 -0.76489 -0.45414 11.00000 0.10861 3.95
C03V 1 0.94996 -0.19361 0.04000 11.00000 0.09399 3.87
C03W 1 0.56119 -0.30503 -0.27395 11.00000 0.07869 3.84
C03X 1 1.08143 -0.12814 0.13599 11.00000 0.07100 3.82
C03Y 1 1.11882 0.37334 0.25919 11.00000 0.07420 3.74
C03Z 1 0.61153 -0.39027 -0.25306 11.00000 0.09772 3.55
C040 1 0.78673 0.13209 0.24725 11.00000 0.09368 3.44
C041 1 0.27860 -0.63434 -0.25962 11.00000 0.07969 3.15
C042 1 0.91926 0.23194 0.25263 11.00000 0.08778 3.10
HKLF 4
END
ShelXFile-21/tests/resources/p21c_minimal.res 0000664 0000000 0000000 00000006116 14761331470 0021275 0 ustar 00root root 0000000 0000000 TITL p21c in P2(1)/c
created by SHELXL-2018/3 at 16:18:25 on 03-May-2018
CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90
ZERR 4 0.0003 0.0005 0.0005 0 0.001 0
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H O F Al Ga
UNIT 1 2 3 4 5 6
LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!
L.S. 10
PLAN 20
TEMP -173.18
ACTA 45
SIZE 0.12 0.23 0.33
DELU 0.04
fmap 2
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]- REM =
from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM doi:10.1107/S1600576715005580
SADI 0.01 C1 C2 C1 C3 C4 C3
SIMU 0.02 C1 > C4_1
DFIX 1.44 0.02 O1 C1
WGHT 0.049 0.0
FVAR 0.08684 0.48096 0.55764
O1 3 0.074835 0.238436 0.402457 -31.00000 0.01579 0.03095 =
0.01852 -0.00468 -0.00210 0.01153
C1 1 0.028576 0.234542 0.337234 -31.00000 0.02311 0.03617 =
0.01096 -0.01000 0.00201 0.00356
C2 1 0.121540 0.194460 0.298291 -31.00000 0.02960 0.04586 =
0.01555 -0.00485 -0.00023 0.01102
RESI 1 CCF3
C3 1 -0.103502 0.202241 0.332346 -31.00000 0.02864 0.06150 =
0.01464 -0.00621 -0.00347 -0.00667
C4 1 0.018702 0.302508 0.307595 -31.00000 0.04608 0.04134 =
0.01911 -0.00021 -0.00914 0.00573
RESI 0
AFIX 43
H34 2 0.340371 0.506496 0.203858 11.00000 -1.20000
AFIX 0
HKLF 4
REM p21c in P2(1)/c
REM wR2 = 0.1005, GooF = S = 1.016, Restrained GooF = 0.950 for all data
REM R1 = 0.0400 for 7085 Fo > 4sig(Fo) and 0.0794 for all 10786 data
REM 945 parameters refined using 1842 restraints
END
WGHT 0.0491 0.0000
REM Highest difference peak 0.407, deepest hole -0.691, 1-sigma level 0.073
Q1 1 0.6917 0.6019 0.2177 11.00000 0.04 0.41
Q2 1 0.7505 0.5648 0.2191 11.00000 0.04 0.36
Q3 1 0.6807 0.5284 0.2072 11.00000 0.04 0.36
Q4 1 0.7404 0.4707 0.0667 11.00000 0.04 0.34
Q5 1 0.2757 0.3719 0.4871 11.00000 0.04 0.33
Q6 1 0.6861 0.3929 0.0902 11.00000 0.04 0.33
Q7 1 0.5916 0.5882 0.2738 11.00000 0.04 0.32
Q8 1 0.6394 0.4371 0.3133 11.00000 0.04 0.31
Q9 1 -0.1805 0.3161 0.5155 11.00000 0.04 0.31
Q10 1 0.1831 0.3570 0.4989 11.00000 0.04 0.31
Q11 1 -0.1286 0.2541 0.4775 11.00000 0.04 0.30
Q12 1 0.5863 0.6686 0.2340 11.00000 0.04 0.30
Q13 1 0.5935 0.5392 0.2790 11.00000 0.04 0.30
Q14 1 0.1384 0.3035 0.4745 11.00000 0.04 0.30
Q15 1 -0.1350 0.2675 0.5111 11.00000 0.04 0.30
Q16 1 0.5875 0.5160 0.2605 11.00000 0.04 0.29
Q17 1 0.3483 0.5661 0.2460 11.00000 0.04 0.29
Q18 1 0.8796 0.5411 0.3471 11.00000 0.04 0.28
Q19 1 -0.1711 0.2796 0.5594 11.00000 0.04 0.28
Q20 1 -0.1122 0.2225 0.4997 11.00000 0.04 0.27
ShelXFile-21/tests/resources/restraint_tests/ 0000775 0000000 0000000 00000000000 14761331470 0021540 5 ustar 00root root 0000000 0000000 ShelXFile-21/tests/resources/restraint_tests/class_and_number_on_restr_and_atoms_but_wrong.res 0000664 0000000 0000000 00000004727 14761331470 0033612 0 ustar 00root root 0000000 0000000 TITL P21n in P2(1)/n
CELL 0.71073 9.9199 9.5808 18.1079 90.000 105.506 90.000
ZERR 4.00 0.0012 0.0011 0.0022 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 88 80 8
L.S. 15
ACTA
BOND $H
FMAP 2
HTAB
SADI_CCF3 N1 N2_3 C1_0 C2
PLAN 20
CONF
TEMP -173
WGHT 0.079100 0.773600
FVAR 0.15916
RESI 1 CCF3
N1 3 0.560600 0.373727 0.162013 11.00000 0.02436 0.01465 =
0.02743 0.00111 0.00668 0.00230
N2 3 0.077011 0.748063 0.114140 11.00000 0.02470 0.01305 =
0.02799 -0.00101 0.00671 0.00028
RESI 0
C1 1 0.498013 0.502539 0.142184 11.00000 0.02805 0.01321 =
0.02703 0.00093 0.00508 0.00195
AFIX 43
H1 2 0.537231 0.578391 0.121223 11.00000 -1.20000
AFIX 0
C2 1 0.370884 0.502598 0.157687 11.00000 0.02358 0.01666 =
0.02460 -0.00151 0.00335 0.00296
C3 1 0.354551 0.367870 0.188353 11.00000 0.02593 0.02102 =
0.02626 -0.00029 0.00705 0.00066
HKLF 4
REM P21n in P2(1)/n
REM R1 = 0.0517 for 2480 Fo > 4sig(Fo) and 0.0643 for all 3033 data
REM 219 parameters refined using 0 restraints
END
WGHT 0.0791 0.7736
REM Highest difference peak 0.267, deepest hole -0.301, 1-sigma level 0.067
Q1 1 0.8836 0.2969 0.2052 11.00000 0.05 0.27
Q2 1 0.6840 0.3075 0.2063 11.00000 0.05 0.24
Q3 1 0.6855 0.3367 0.1062 11.00000 0.05 0.24
Q4 1 0.6392 0.3587 0.1589 11.00000 0.05 0.23
Q5 1 0.0715 0.7453 0.0577 11.00000 0.05 0.23
Q6 1 0.7861 0.3337 0.0885 11.00000 0.05 0.22
Q7 1 0.2136 0.6206 0.1701 11.00000 0.05 0.21
Q8 1 0.5675 0.3540 0.2117 11.00000 0.05 0.20
Q9 1 0.4669 0.5123 0.1786 11.00000 0.05 0.20
Q10 1 0.4377 0.3378 0.2255 11.00000 0.05 0.20
Q11 1 1.0374 0.2737 0.1950 11.00000 0.05 0.20
Q12 1 0.5247 0.3569 0.0520 11.00000 0.05 0.19
Q13 1 0.9609 0.3077 0.0544 11.00000 0.05 0.19
Q14 1 0.6398 0.1529 0.2236 11.00000 0.05 0.18
Q15 1 1.0498 0.2802 0.1127 11.00000 0.05 0.18
Q16 1 0.9629 0.3123 -0.0062 11.00000 0.05 0.18
Q17 1 -0.2236 0.7329 0.0027 11.00000 0.05 0.18
Q18 1 0.3997 0.4988 0.1160 11.00000 0.05 0.18
Q19 1 1.0436 0.3074 0.0367 11.00000 0.05 0.17
Q20 1 0.2010 0.6090 0.1037 11.00000 0.05 0.17
ShelXFile-21/tests/resources/restraint_tests/class_and_numbers.res 0000664 0000000 0000000 00000004727 14761331470 0025747 0 ustar 00root root 0000000 0000000 TITL P21n in P2(1)/n
CELL 0.71073 9.9199 9.5808 18.1079 90.000 105.506 90.000
ZERR 4.00 0.0012 0.0011 0.0022 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 88 80 8
L.S. 15
ACTA
BOND $H
FMAP 2
HTAB
SADI_CCF3 N1 N2 C1_0 C2_0
PLAN 20
CONF
TEMP -173
WGHT 0.079100 0.773600
FVAR 0.15916
RESI 1 CCF3
N1 3 0.560600 0.373727 0.162013 11.00000 0.02436 0.01465 =
0.02743 0.00111 0.00668 0.00230
N2 3 0.077011 0.748063 0.114140 11.00000 0.02470 0.01305 =
0.02799 -0.00101 0.00671 0.00028
RESI 0
C1 1 0.498013 0.502539 0.142184 11.00000 0.02805 0.01321 =
0.02703 0.00093 0.00508 0.00195
AFIX 43
H1 2 0.537231 0.578391 0.121223 11.00000 -1.20000
AFIX 0
C2 1 0.370884 0.502598 0.157687 11.00000 0.02358 0.01666 =
0.02460 -0.00151 0.00335 0.00296
C3 1 0.354551 0.367870 0.188353 11.00000 0.02593 0.02102 =
0.02626 -0.00029 0.00705 0.00066
HKLF 4
REM P21n in P2(1)/n
REM R1 = 0.0517 for 2480 Fo > 4sig(Fo) and 0.0643 for all 3033 data
REM 219 parameters refined using 0 restraints
END
WGHT 0.0791 0.7736
REM Highest difference peak 0.267, deepest hole -0.301, 1-sigma level 0.067
Q1 1 0.8836 0.2969 0.2052 11.00000 0.05 0.27
Q2 1 0.6840 0.3075 0.2063 11.00000 0.05 0.24
Q3 1 0.6855 0.3367 0.1062 11.00000 0.05 0.24
Q4 1 0.6392 0.3587 0.1589 11.00000 0.05 0.23
Q5 1 0.0715 0.7453 0.0577 11.00000 0.05 0.23
Q6 1 0.7861 0.3337 0.0885 11.00000 0.05 0.22
Q7 1 0.2136 0.6206 0.1701 11.00000 0.05 0.21
Q8 1 0.5675 0.3540 0.2117 11.00000 0.05 0.20
Q9 1 0.4669 0.5123 0.1786 11.00000 0.05 0.20
Q10 1 0.4377 0.3378 0.2255 11.00000 0.05 0.20
Q11 1 1.0374 0.2737 0.1950 11.00000 0.05 0.20
Q12 1 0.5247 0.3569 0.0520 11.00000 0.05 0.19
Q13 1 0.9609 0.3077 0.0544 11.00000 0.05 0.19
Q14 1 0.6398 0.1529 0.2236 11.00000 0.05 0.18
Q15 1 1.0498 0.2802 0.1127 11.00000 0.05 0.18
Q16 1 0.9629 0.3123 -0.0062 11.00000 0.05 0.18
Q17 1 -0.2236 0.7329 0.0027 11.00000 0.05 0.18
Q18 1 0.3997 0.4988 0.1160 11.00000 0.05 0.18
Q19 1 1.0436 0.3074 0.0367 11.00000 0.05 0.17
Q20 1 0.2010 0.6090 0.1037 11.00000 0.05 0.17
ShelXFile-21/tests/resources/restraint_tests/class_but_missing_atoms.res 0000664 0000000 0000000 00000004723 14761331470 0027174 0 ustar 00root root 0000000 0000000 TITL P21n in P2(1)/n
CELL 0.71073 9.9199 9.5808 18.1079 90.000 105.506 90.000
ZERR 4.00 0.0012 0.0011 0.0022 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 88 80 8
L.S. 15
ACTA
BOND $H
FMAP 2
HTAB
SADI_CCF3 N1 N2 C1 C2
PLAN 20
CONF
TEMP -173
WGHT 0.079100 0.773600
FVAR 0.15916
RESI 1 CCF3
N1 3 0.560600 0.373727 0.162013 11.00000 0.02436 0.01465 =
0.02743 0.00111 0.00668 0.00230
N2 3 0.077011 0.748063 0.114140 11.00000 0.02470 0.01305 =
0.02799 -0.00101 0.00671 0.00028
RESI 0
C1 1 0.498013 0.502539 0.142184 11.00000 0.02805 0.01321 =
0.02703 0.00093 0.00508 0.00195
AFIX 43
H1 2 0.537231 0.578391 0.121223 11.00000 -1.20000
AFIX 0
C2 1 0.370884 0.502598 0.157687 11.00000 0.02358 0.01666 =
0.02460 -0.00151 0.00335 0.00296
C3 1 0.354551 0.367870 0.188353 11.00000 0.02593 0.02102 =
0.02626 -0.00029 0.00705 0.00066
HKLF 4
REM P21n in P2(1)/n
REM R1 = 0.0517 for 2480 Fo > 4sig(Fo) and 0.0643 for all 3033 data
REM 219 parameters refined using 0 restraints
END
WGHT 0.0791 0.7736
REM Highest difference peak 0.267, deepest hole -0.301, 1-sigma level 0.067
Q1 1 0.8836 0.2969 0.2052 11.00000 0.05 0.27
Q2 1 0.6840 0.3075 0.2063 11.00000 0.05 0.24
Q3 1 0.6855 0.3367 0.1062 11.00000 0.05 0.24
Q4 1 0.6392 0.3587 0.1589 11.00000 0.05 0.23
Q5 1 0.0715 0.7453 0.0577 11.00000 0.05 0.23
Q6 1 0.7861 0.3337 0.0885 11.00000 0.05 0.22
Q7 1 0.2136 0.6206 0.1701 11.00000 0.05 0.21
Q8 1 0.5675 0.3540 0.2117 11.00000 0.05 0.20
Q9 1 0.4669 0.5123 0.1786 11.00000 0.05 0.20
Q10 1 0.4377 0.3378 0.2255 11.00000 0.05 0.20
Q11 1 1.0374 0.2737 0.1950 11.00000 0.05 0.20
Q12 1 0.5247 0.3569 0.0520 11.00000 0.05 0.19
Q13 1 0.9609 0.3077 0.0544 11.00000 0.05 0.19
Q14 1 0.6398 0.1529 0.2236 11.00000 0.05 0.18
Q15 1 1.0498 0.2802 0.1127 11.00000 0.05 0.18
Q16 1 0.9629 0.3123 -0.0062 11.00000 0.05 0.18
Q17 1 -0.2236 0.7329 0.0027 11.00000 0.05 0.18
Q18 1 0.3997 0.4988 0.1160 11.00000 0.05 0.18
Q19 1 1.0436 0.3074 0.0367 11.00000 0.05 0.17
Q20 1 0.2010 0.6090 0.1037 11.00000 0.05 0.17
ShelXFile-21/tests/resources/restraint_tests/no_class_or_number.res 0000664 0000000 0000000 00000004716 14761331470 0026134 0 ustar 00root root 0000000 0000000 TITL P21n in P2(1)/n
CELL 0.71073 9.9199 9.5808 18.1079 90.000 105.506 90.000
ZERR 4.00 0.0012 0.0011 0.0022 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 88 80 8
L.S. 15
ACTA
BOND $H
FMAP 2
HTAB
SADI N1 N2 C1 C2
PLAN 20
CONF
TEMP -173
WGHT 0.079100 0.773600
FVAR 0.15916
RESI 1 CCF3
N1 3 0.560600 0.373727 0.162013 11.00000 0.02436 0.01465 =
0.02743 0.00111 0.00668 0.00230
N2 3 0.077011 0.748063 0.114140 11.00000 0.02470 0.01305 =
0.02799 -0.00101 0.00671 0.00028
RESI 0
C1 1 0.498013 0.502539 0.142184 11.00000 0.02805 0.01321 =
0.02703 0.00093 0.00508 0.00195
AFIX 43
H1 2 0.537231 0.578391 0.121223 11.00000 -1.20000
AFIX 0
C2 1 0.370884 0.502598 0.157687 11.00000 0.02358 0.01666 =
0.02460 -0.00151 0.00335 0.00296
C3 1 0.354551 0.367870 0.188353 11.00000 0.02593 0.02102 =
0.02626 -0.00029 0.00705 0.00066
HKLF 4
REM P21n in P2(1)/n
REM R1 = 0.0517 for 2480 Fo > 4sig(Fo) and 0.0643 for all 3033 data
REM 219 parameters refined using 0 restraints
END
WGHT 0.0791 0.7736
REM Highest difference peak 0.267, deepest hole -0.301, 1-sigma level 0.067
Q1 1 0.8836 0.2969 0.2052 11.00000 0.05 0.27
Q2 1 0.6840 0.3075 0.2063 11.00000 0.05 0.24
Q3 1 0.6855 0.3367 0.1062 11.00000 0.05 0.24
Q4 1 0.6392 0.3587 0.1589 11.00000 0.05 0.23
Q5 1 0.0715 0.7453 0.0577 11.00000 0.05 0.23
Q6 1 0.7861 0.3337 0.0885 11.00000 0.05 0.22
Q7 1 0.2136 0.6206 0.1701 11.00000 0.05 0.21
Q8 1 0.5675 0.3540 0.2117 11.00000 0.05 0.20
Q9 1 0.4669 0.5123 0.1786 11.00000 0.05 0.20
Q10 1 0.4377 0.3378 0.2255 11.00000 0.05 0.20
Q11 1 1.0374 0.2737 0.1950 11.00000 0.05 0.20
Q12 1 0.5247 0.3569 0.0520 11.00000 0.05 0.19
Q13 1 0.9609 0.3077 0.0544 11.00000 0.05 0.19
Q14 1 0.6398 0.1529 0.2236 11.00000 0.05 0.18
Q15 1 1.0498 0.2802 0.1127 11.00000 0.05 0.18
Q16 1 0.9629 0.3123 -0.0062 11.00000 0.05 0.18
Q17 1 -0.2236 0.7329 0.0027 11.00000 0.05 0.18
Q18 1 0.3997 0.4988 0.1160 11.00000 0.05 0.18
Q19 1 1.0436 0.3074 0.0367 11.00000 0.05 0.17
Q20 1 0.2010 0.6090 0.1037 11.00000 0.05 0.17
ShelXFile-21/tests/resources/restraint_tests/number_but_missing_atoms.res 0000664 0000000 0000000 00000004720 14761331470 0027354 0 ustar 00root root 0000000 0000000 TITL P21n in P2(1)/n
CELL 0.71073 9.9199 9.5808 18.1079 90.000 105.506 90.000
ZERR 4.00 0.0012 0.0011 0.0022 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 88 80 8
L.S. 15
ACTA
BOND $H
FMAP 2
HTAB
SADI_1 N1 N2 C1 C2
PLAN 20
CONF
TEMP -173
WGHT 0.079100 0.773600
FVAR 0.15916
RESI 1 CCF3
N1 3 0.560600 0.373727 0.162013 11.00000 0.02436 0.01465 =
0.02743 0.00111 0.00668 0.00230
N2 3 0.077011 0.748063 0.114140 11.00000 0.02470 0.01305 =
0.02799 -0.00101 0.00671 0.00028
RESI 0
C1 1 0.498013 0.502539 0.142184 11.00000 0.02805 0.01321 =
0.02703 0.00093 0.00508 0.00195
AFIX 43
H1 2 0.537231 0.578391 0.121223 11.00000 -1.20000
AFIX 0
C2 1 0.370884 0.502598 0.157687 11.00000 0.02358 0.01666 =
0.02460 -0.00151 0.00335 0.00296
C3 1 0.354551 0.367870 0.188353 11.00000 0.02593 0.02102 =
0.02626 -0.00029 0.00705 0.00066
HKLF 4
REM P21n in P2(1)/n
REM R1 = 0.0517 for 2480 Fo > 4sig(Fo) and 0.0643 for all 3033 data
REM 219 parameters refined using 0 restraints
END
WGHT 0.0791 0.7736
REM Highest difference peak 0.267, deepest hole -0.301, 1-sigma level 0.067
Q1 1 0.8836 0.2969 0.2052 11.00000 0.05 0.27
Q2 1 0.6840 0.3075 0.2063 11.00000 0.05 0.24
Q3 1 0.6855 0.3367 0.1062 11.00000 0.05 0.24
Q4 1 0.6392 0.3587 0.1589 11.00000 0.05 0.23
Q5 1 0.0715 0.7453 0.0577 11.00000 0.05 0.23
Q6 1 0.7861 0.3337 0.0885 11.00000 0.05 0.22
Q7 1 0.2136 0.6206 0.1701 11.00000 0.05 0.21
Q8 1 0.5675 0.3540 0.2117 11.00000 0.05 0.20
Q9 1 0.4669 0.5123 0.1786 11.00000 0.05 0.20
Q10 1 0.4377 0.3378 0.2255 11.00000 0.05 0.20
Q11 1 1.0374 0.2737 0.1950 11.00000 0.05 0.20
Q12 1 0.5247 0.3569 0.0520 11.00000 0.05 0.19
Q13 1 0.9609 0.3077 0.0544 11.00000 0.05 0.19
Q14 1 0.6398 0.1529 0.2236 11.00000 0.05 0.18
Q15 1 1.0498 0.2802 0.1127 11.00000 0.05 0.18
Q16 1 0.9629 0.3123 -0.0062 11.00000 0.05 0.18
Q17 1 -0.2236 0.7329 0.0027 11.00000 0.05 0.18
Q18 1 0.3997 0.4988 0.1160 11.00000 0.05 0.18
Q19 1 1.0436 0.3074 0.0367 11.00000 0.05 0.17
Q20 1 0.2010 0.6090 0.1037 11.00000 0.05 0.17
ShelXFile-21/tests/resources/restraint_tests/number_on_restr_and_atoms.res 0000664 0000000 0000000 00000004724 14761331470 0027512 0 ustar 00root root 0000000 0000000 TITL P21n in P2(1)/n
CELL 0.71073 9.9199 9.5808 18.1079 90.000 105.506 90.000
ZERR 4.00 0.0012 0.0011 0.0022 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 88 80 8
L.S. 15
ACTA
BOND $H
FMAP 2
HTAB
SADI_1 N1 N2 C1_0 C2_0
PLAN 20
CONF
TEMP -173
WGHT 0.079100 0.773600
FVAR 0.15916
RESI 1 CCF3
N1 3 0.560600 0.373727 0.162013 11.00000 0.02436 0.01465 =
0.02743 0.00111 0.00668 0.00230
N2 3 0.077011 0.748063 0.114140 11.00000 0.02470 0.01305 =
0.02799 -0.00101 0.00671 0.00028
RESI 0
C1 1 0.498013 0.502539 0.142184 11.00000 0.02805 0.01321 =
0.02703 0.00093 0.00508 0.00195
AFIX 43
H1 2 0.537231 0.578391 0.121223 11.00000 -1.20000
AFIX 0
C2 1 0.370884 0.502598 0.157687 11.00000 0.02358 0.01666 =
0.02460 -0.00151 0.00335 0.00296
C3 1 0.354551 0.367870 0.188353 11.00000 0.02593 0.02102 =
0.02626 -0.00029 0.00705 0.00066
HKLF 4
REM P21n in P2(1)/n
REM R1 = 0.0517 for 2480 Fo > 4sig(Fo) and 0.0643 for all 3033 data
REM 219 parameters refined using 0 restraints
END
WGHT 0.0791 0.7736
REM Highest difference peak 0.267, deepest hole -0.301, 1-sigma level 0.067
Q1 1 0.8836 0.2969 0.2052 11.00000 0.05 0.27
Q2 1 0.6840 0.3075 0.2063 11.00000 0.05 0.24
Q3 1 0.6855 0.3367 0.1062 11.00000 0.05 0.24
Q4 1 0.6392 0.3587 0.1589 11.00000 0.05 0.23
Q5 1 0.0715 0.7453 0.0577 11.00000 0.05 0.23
Q6 1 0.7861 0.3337 0.0885 11.00000 0.05 0.22
Q7 1 0.2136 0.6206 0.1701 11.00000 0.05 0.21
Q8 1 0.5675 0.3540 0.2117 11.00000 0.05 0.20
Q9 1 0.4669 0.5123 0.1786 11.00000 0.05 0.20
Q10 1 0.4377 0.3378 0.2255 11.00000 0.05 0.20
Q11 1 1.0374 0.2737 0.1950 11.00000 0.05 0.20
Q12 1 0.5247 0.3569 0.0520 11.00000 0.05 0.19
Q13 1 0.9609 0.3077 0.0544 11.00000 0.05 0.19
Q14 1 0.6398 0.1529 0.2236 11.00000 0.05 0.18
Q15 1 1.0498 0.2802 0.1127 11.00000 0.05 0.18
Q16 1 0.9629 0.3123 -0.0062 11.00000 0.05 0.18
Q17 1 -0.2236 0.7329 0.0027 11.00000 0.05 0.18
Q18 1 0.3997 0.4988 0.1160 11.00000 0.05 0.18
Q19 1 1.0436 0.3074 0.0367 11.00000 0.05 0.17
Q20 1 0.2010 0.6090 0.1037 11.00000 0.05 0.17
ShelXFile-21/tests/resources/restraint_tests/number_on_restr_and_atoms_but_wrong.res 0000664 0000000 0000000 00000004726 14761331470 0031602 0 ustar 00root root 0000000 0000000 TITL P21n in P2(1)/n
CELL 0.71073 9.9199 9.5808 18.1079 90.000 105.506 90.000
ZERR 4.00 0.0012 0.0011 0.0022 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 88 80 8
L.S. 15
ACTA
BOND $H
FMAP 2
HTAB
SADI_2 N1 N2_3 C1_0 C2_0
PLAN 20
CONF
TEMP -173
WGHT 0.079100 0.773600
FVAR 0.15916
RESI 1 CCF3
N1 3 0.560600 0.373727 0.162013 11.00000 0.02436 0.01465 =
0.02743 0.00111 0.00668 0.00230
N2 3 0.077011 0.748063 0.114140 11.00000 0.02470 0.01305 =
0.02799 -0.00101 0.00671 0.00028
RESI 0
C1 1 0.498013 0.502539 0.142184 11.00000 0.02805 0.01321 =
0.02703 0.00093 0.00508 0.00195
AFIX 43
H1 2 0.537231 0.578391 0.121223 11.00000 -1.20000
AFIX 0
C2 1 0.370884 0.502598 0.157687 11.00000 0.02358 0.01666 =
0.02460 -0.00151 0.00335 0.00296
C3 1 0.354551 0.367870 0.188353 11.00000 0.02593 0.02102 =
0.02626 -0.00029 0.00705 0.00066
HKLF 4
REM P21n in P2(1)/n
REM R1 = 0.0517 for 2480 Fo > 4sig(Fo) and 0.0643 for all 3033 data
REM 219 parameters refined using 0 restraints
END
WGHT 0.0791 0.7736
REM Highest difference peak 0.267, deepest hole -0.301, 1-sigma level 0.067
Q1 1 0.8836 0.2969 0.2052 11.00000 0.05 0.27
Q2 1 0.6840 0.3075 0.2063 11.00000 0.05 0.24
Q3 1 0.6855 0.3367 0.1062 11.00000 0.05 0.24
Q4 1 0.6392 0.3587 0.1589 11.00000 0.05 0.23
Q5 1 0.0715 0.7453 0.0577 11.00000 0.05 0.23
Q6 1 0.7861 0.3337 0.0885 11.00000 0.05 0.22
Q7 1 0.2136 0.6206 0.1701 11.00000 0.05 0.21
Q8 1 0.5675 0.3540 0.2117 11.00000 0.05 0.20
Q9 1 0.4669 0.5123 0.1786 11.00000 0.05 0.20
Q10 1 0.4377 0.3378 0.2255 11.00000 0.05 0.20
Q11 1 1.0374 0.2737 0.1950 11.00000 0.05 0.20
Q12 1 0.5247 0.3569 0.0520 11.00000 0.05 0.19
Q13 1 0.9609 0.3077 0.0544 11.00000 0.05 0.19
Q14 1 0.6398 0.1529 0.2236 11.00000 0.05 0.18
Q15 1 1.0498 0.2802 0.1127 11.00000 0.05 0.18
Q16 1 0.9629 0.3123 -0.0062 11.00000 0.05 0.18
Q17 1 -0.2236 0.7329 0.0027 11.00000 0.05 0.18
Q18 1 0.3997 0.4988 0.1160 11.00000 0.05 0.18
Q19 1 1.0436 0.3074 0.0367 11.00000 0.05 0.17
Q20 1 0.2010 0.6090 0.1037 11.00000 0.05 0.17
ShelXFile-21/tests/resources/restraint_tests/only_number_0_on_atoms.res 0000664 0000000 0000000 00000004722 14761331470 0026727 0 ustar 00root root 0000000 0000000 TITL P21n in P2(1)/n
CELL 0.71073 9.9199 9.5808 18.1079 90.000 105.506 90.000
ZERR 4.00 0.0012 0.0011 0.0022 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 88 80 8
L.S. 15
ACTA
BOND $H
FMAP 2
HTAB
SADI N1 N2 C1_0 C2_0
PLAN 20
CONF
TEMP -173
WGHT 0.079100 0.773600
FVAR 0.15916
RESI 1 CCF3
N1 3 0.560600 0.373727 0.162013 11.00000 0.02436 0.01465 =
0.02743 0.00111 0.00668 0.00230
N2 3 0.077011 0.748063 0.114140 11.00000 0.02470 0.01305 =
0.02799 -0.00101 0.00671 0.00028
RESI 0
C1 1 0.498013 0.502539 0.142184 11.00000 0.02805 0.01321 =
0.02703 0.00093 0.00508 0.00195
AFIX 43
H1 2 0.537231 0.578391 0.121223 11.00000 -1.20000
AFIX 0
C2 1 0.370884 0.502598 0.157687 11.00000 0.02358 0.01666 =
0.02460 -0.00151 0.00335 0.00296
C3 1 0.354551 0.367870 0.188353 11.00000 0.02593 0.02102 =
0.02626 -0.00029 0.00705 0.00066
HKLF 4
REM P21n in P2(1)/n
REM R1 = 0.0517 for 2480 Fo > 4sig(Fo) and 0.0643 for all 3033 data
REM 219 parameters refined using 0 restraints
END
WGHT 0.0791 0.7736
REM Highest difference peak 0.267, deepest hole -0.301, 1-sigma level 0.067
Q1 1 0.8836 0.2969 0.2052 11.00000 0.05 0.27
Q2 1 0.6840 0.3075 0.2063 11.00000 0.05 0.24
Q3 1 0.6855 0.3367 0.1062 11.00000 0.05 0.24
Q4 1 0.6392 0.3587 0.1589 11.00000 0.05 0.23
Q5 1 0.0715 0.7453 0.0577 11.00000 0.05 0.23
Q6 1 0.7861 0.3337 0.0885 11.00000 0.05 0.22
Q7 1 0.2136 0.6206 0.1701 11.00000 0.05 0.21
Q8 1 0.5675 0.3540 0.2117 11.00000 0.05 0.20
Q9 1 0.4669 0.5123 0.1786 11.00000 0.05 0.20
Q10 1 0.4377 0.3378 0.2255 11.00000 0.05 0.20
Q11 1 1.0374 0.2737 0.1950 11.00000 0.05 0.20
Q12 1 0.5247 0.3569 0.0520 11.00000 0.05 0.19
Q13 1 0.9609 0.3077 0.0544 11.00000 0.05 0.19
Q14 1 0.6398 0.1529 0.2236 11.00000 0.05 0.18
Q15 1 1.0498 0.2802 0.1127 11.00000 0.05 0.18
Q16 1 0.9629 0.3123 -0.0062 11.00000 0.05 0.18
Q17 1 -0.2236 0.7329 0.0027 11.00000 0.05 0.18
Q18 1 0.3997 0.4988 0.1160 11.00000 0.05 0.18
Q19 1 1.0436 0.3074 0.0367 11.00000 0.05 0.17
Q20 1 0.2010 0.6090 0.1037 11.00000 0.05 0.17
ShelXFile-21/tests/resources/restraint_tests/wildcard_on_atom.res 0000664 0000000 0000000 00000004752 14761331470 0025570 0 ustar 00root root 0000000 0000000 TITL P21n in P2(1)/n
CELL 0.71073 9.9199 9.5808 18.1079 90.000 105.506 90.000
ZERR 4.00 0.0012 0.0011 0.0022 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N
UNIT 88 80 8
L.S. 15
ACTA
BOND $H
FMAP 2
HTAB
RIGU $N_* $C_*
DELU N1_* C1_*
DELU N4_* C7_*
PLAN 20
CONF
TEMP -173
WGHT 0.079100 0.773600
FVAR 0.15916
RESI 1 CCF3
N1 3 0.560600 0.373727 0.162013 11.00000 0.02436 0.01465 =
0.02743 0.00111 0.00668 0.00230
N2 3 0.077011 0.748063 0.114140 11.00000 0.02470 0.01305 =
0.02799 -0.00101 0.00671 0.00028
C1 1 0.498013 0.502539 0.142184 11.00000 0.02805 0.01321 =
0.02703 0.00093 0.00508 0.00195
AFIX 43
H1 2 0.537231 0.578391 0.121223 11.00000 -1.20000
AFIX 0
RESI 0
C2 1 0.370884 0.502598 0.157687 11.00000 0.02358 0.01666 =
0.02460 -0.00151 0.00335 0.00296
C3 1 0.354551 0.367870 0.188353 11.00000 0.02593 0.02102 =
0.02626 -0.00029 0.00705 0.00066
HKLF 4
REM P21n in P2(1)/n
REM R1 = 0.0517 for 2480 Fo > 4sig(Fo) and 0.0643 for all 3033 data
REM 219 parameters refined using 0 restraints
END
WGHT 0.0791 0.7736
REM Highest difference peak 0.267, deepest hole -0.301, 1-sigma level 0.067
Q1 1 0.8836 0.2969 0.2052 11.00000 0.05 0.27
Q2 1 0.6840 0.3075 0.2063 11.00000 0.05 0.24
Q3 1 0.6855 0.3367 0.1062 11.00000 0.05 0.24
Q4 1 0.6392 0.3587 0.1589 11.00000 0.05 0.23
Q5 1 0.0715 0.7453 0.0577 11.00000 0.05 0.23
Q6 1 0.7861 0.3337 0.0885 11.00000 0.05 0.22
Q7 1 0.2136 0.6206 0.1701 11.00000 0.05 0.21
Q8 1 0.5675 0.3540 0.2117 11.00000 0.05 0.20
Q9 1 0.4669 0.5123 0.1786 11.00000 0.05 0.20
Q10 1 0.4377 0.3378 0.2255 11.00000 0.05 0.20
Q11 1 1.0374 0.2737 0.1950 11.00000 0.05 0.20
Q12 1 0.5247 0.3569 0.0520 11.00000 0.05 0.19
Q13 1 0.9609 0.3077 0.0544 11.00000 0.05 0.19
Q14 1 0.6398 0.1529 0.2236 11.00000 0.05 0.18
Q15 1 1.0498 0.2802 0.1127 11.00000 0.05 0.18
Q16 1 0.9629 0.3123 -0.0062 11.00000 0.05 0.18
Q17 1 -0.2236 0.7329 0.0027 11.00000 0.05 0.18
Q18 1 0.3997 0.4988 0.1160 11.00000 0.05 0.18
Q19 1 1.0436 0.3074 0.0367 11.00000 0.05 0.17
Q20 1 0.2010 0.6090 0.1037 11.00000 0.05 0.17
ShelXFile-21/tests/resources/sad-final.res 0000664 0000000 0000000 00000030540 14761331470 0020656 0 ustar 00root root 0000000 0000000 REM Solution 1 R1 0.081, Alpha = 0.0146 in P31c
REM Flack x = -0.072 ( 0.041 ) from Parsons' quotients
REM C19.667 N2.667 P4
TITL p-31c-neu in P-31c
CELL 0.71073 12.5067 12.5067 24.5615 90.000 90.000 120.000
ZERR 2 0.0043 0.0043 0.0085 0.000 0.000 0.000
LATT -1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM Y, X, 1/2+Z
SYMM X-Y, -Y, 1/2+Z
SYMM -X, -X+Y, 1/2+Z
SFAC C H N P Cl
UNIT 120 186 14 12 12
TEMP -173.000
OMIT 0 0 2
L.S. 10
BOND $H
ACTA
CONF
EQIV $1 -y+1, x-y, z
HTAB N1 Cl1_$1
EQIV $2 -x+y, -x+1, z
HTAB C3 Cl1_$2
HTAB N1' Cl1_$1
HTAB N2 Cl2
EQIV $3 -x+y+1, -x+1, z
HTAB C14 Cl2_$3
HTAB N2' Cl2
HTAB C14' Cl2_$3
LIST 4
FMAP 2
PLAN 40
WGHT 0.034600 0.643600
FVAR 0.22604 0.76052 0.85152
CL1 5 0.629304 0.639920 0.624939 11.00000 0.01547 0.01791 =
0.02428 -0.00077 -0.00018 0.00586
CL2 5 0.304944 0.322118 0.301971 11.00000 0.01480 0.01856 =
0.02708 0.00328 0.00049 0.00870
N3 3 0.333333 0.666667 0.451910 10.33333 0.03861 0.03861 =
0.08508 0.00000 0.00000 0.01931
C23 1 0.333333 0.666667 0.557385 10.33333 0.03402 0.03402 =
0.08915 0.00000 0.00000 0.01701
AFIX 137
H23A 2 0.402538 0.658074 0.570685 10.33333 -1.50000
H23B 2 0.255536 0.597462 0.570685 10.33333 -1.50000
H23C 2 0.341926 0.744464 0.570685 10.33333 -1.50000
AFIX 0
C24 1 0.333333 0.666667 0.498258 10.33333 0.02354 0.02354 =
0.08455 0.00000 0.00000 0.01177
REM ##########
REM Molekuel 1
REM ##########
P1 4 0.342244 0.295314 0.631261 11.00000 0.01034 0.01241 =
0.01613 -0.00002 0.00018 0.00416
SADI N1 P1 N1' P1
SIMU P1 > C3'
RIGU P1 > C3'
DELU P1 > C3'
EADP C2 C2'
EADP N1 N1'
EADP C3 C3'
DFIX 0.91 N1 H1 N1' H1'
FLAT 0.1 P1 N1 C3 H1
FLAT 0.1 P1 N1' C3' H1'
SADI H1 P1 H1' P1
SADI H1 N1 H1' N1'
PART 1
N1 3 0.226172 0.154594 0.640737 31.00000 0.01038 0.01176 =
0.02529 0.00061 -0.00164 0.00435
H1 2 0.245554 0.097197 0.643752 31.00000 -1.30000
C1 1 0.000000 0.000000 0.700589 30.33333 0.01374 0.01374 =
0.01788 0.00000 0.00000 0.00687
AFIX 137
H1A 2 0.035397 -0.049518 0.713889 30.33333 -1.50000
H1B 2 -0.084915 -0.035397 0.713889 30.33333 -1.50000
H1C 2 0.049518 0.084915 0.713889 30.33333 -1.50000
AFIX 0
C2 1 0.000000 0.000000 0.638319 30.33333 0.00953 0.00953 =
0.01652 0.00000 0.00000 0.00476
C3 1 0.106350 0.120870 0.615617 31.00000 0.00828 0.01237 =
0.02284 0.00192 -0.00063 0.00365
AFIX 23
H3A 2 0.112067 0.112325 0.575810 31.00000 -1.20000
H3B 2 0.088009 0.188258 0.621903 31.00000 -1.20000
AFIX 0
PART 2
SAME N1 > C3
N1' 3 0.227651 0.152870 0.641741 -31.00000 0.01038 0.01176 =
0.02529 0.00061 -0.00164 0.00435
H1' 2 0.244709 0.096442 0.628554 -31.00000 -1.30000
C1' 1 0.000000 0.000000 0.583017 -30.33333 0.03377 0.03377 =
0.01385 0.00000 0.00000 0.01689
AFIX 137
H1D 2 0.011195 -0.067640 0.569717 -30.33333 -1.50000
H1E 2 0.067640 0.078835 0.569717 -30.33333 -1.50000
H1F 2 -0.078835 -0.011195 0.569717 -30.33333 -1.50000
AFIX 0
C2' 1 0.000000 0.000000 0.645158 -30.33333 0.00953 0.00953 =
0.01652 0.00000 0.00000 0.00476
C3' 1 0.107648 0.120397 0.666075 -31.00000 0.00828 0.01237 =
0.02284 0.00192 -0.00063 0.00365
AFIX 23
H3C 2 0.090221 0.188045 0.658750 -31.00000 -1.20000
H3D 2 0.113405 0.114220 0.706037 -31.00000 -1.20000
AFIX 0
PART 0
C4 1 0.306898 0.405021 0.659149 11.00000 0.01911 0.01442 =
0.02384 -0.00287 0.00182 0.00824
AFIX 137
H4A 2 0.233993 0.397954 0.640859 11.00000 -1.50000
H4B 2 0.377153 0.488398 0.653805 11.00000 -1.50000
H4C 2 0.290042 0.389252 0.698171 11.00000 -1.50000
AFIX 0
C5 1 0.470340 0.305628 0.667286 11.00000 0.01645 0.02213 =
0.02460 -0.00207 -0.00391 0.00888
AFIX 137
H5A 2 0.453211 0.298639 0.706457 11.00000 -1.50000
H5B 2 0.544083 0.385295 0.659564 11.00000 -1.50000
H5C 2 0.484349 0.238639 0.655701 11.00000 -1.50000
AFIX 0
C6 1 0.377381 0.323976 0.560310 11.00000 0.01621 0.01254 =
0.01794 -0.00086 0.00057 0.00394
C7 1 0.460211 0.294079 0.536081 11.00000 0.01889 0.02429 =
0.02160 0.00001 0.00120 0.01102
AFIX 43
H7 2 0.506217 0.268862 0.558026 11.00000 -1.20000
AFIX 0
C8 1 0.475279 0.301270 0.479751 11.00000 0.02231 0.02599 =
0.02566 -0.00029 0.00823 0.01145
AFIX 43
H8 2 0.532817 0.282415 0.463497 11.00000 -1.20000
AFIX 0
C9 1 0.407502 0.335454 0.447486 11.00000 0.02848 0.02243 =
0.01793 0.00117 0.00514 0.00634
AFIX 43
H9 2 0.417393 0.338856 0.409062 11.00000 -1.20000
AFIX 0
C10 1 0.324163 0.365164 0.471163 11.00000 0.02491 0.02499 =
0.02371 0.00157 -0.00258 0.01147
AFIX 43
H10 2 0.277551 0.389036 0.448883 11.00000 -1.20000
AFIX 0
C11 1 0.309483 0.359754 0.527451 11.00000 0.02372 0.02352 =
0.02150 -0.00014 0.00054 0.01313
AFIX 43
H11 2 0.253148 0.380441 0.543576 11.00000 -1.20000
AFIX 0
REM ##########
REM Molekuel 2
REM ##########
P2 4 0.637854 0.639076 0.312737 11.00000 0.01285 0.01096 =
0.01797 0.00072 -0.00012 0.00658
SADI N2 P2 N2' P2
SIMU P2 > C14'
RIGU P2 > C14'
DELU P2 > C14'
EADP C13 C13'
EADP N2 N2'
DFIX 0.91 N2 H2 N2' H2'
FLAT 0.1 P2 N2 C14 H2
FLAT 0.1 P2 N2' C14' H2'
SADI H2 P2 H2' P2
SADI H2 N2 H2' N2'
PART 1
N2 3 0.600731 0.494473 0.306659 21.00000 0.01169 0.01129 =
0.02580 -0.00020 -0.00113 0.00644
H2 2 0.523194 0.442256 0.300634 21.00000 -1.30000
C12 1 0.666667 0.333333 0.242844 20.33333 0.01892 0.01892 =
0.01486 0.00000 0.00000 0.00946
AFIX 137
H12A 2 0.601767 0.348829 0.229544 20.33333 -1.50000
H12B 2 0.651171 0.252938 0.229544 20.33333 -1.50000
H12C 2 0.747062 0.398233 0.229544 20.33333 -1.50000
AFIX 0
C13 1 0.666667 0.333333 0.305063 20.33333 0.00903 0.00903 =
0.01484 0.00000 0.00000 0.00451
C14 1 0.687009 0.456818 0.328297 21.00000 0.01317 0.01186 =
0.02049 -0.00179 -0.00224 0.00769
AFIX 23
H14A 2 0.678268 0.449665 0.368394 21.00000 -1.20000
H14B 2 0.772526 0.522340 0.320039 21.00000 -1.20000
AFIX 0
PART 2
SAME N2 > C14
N2' 3 0.600564 0.495293 0.299217 -21.00000 0.01169 0.01129 =
0.02580 -0.00020 -0.00113 0.00644
H2' 2 0.525333 0.440958 0.311051 -21.00000 -1.30000
C12' 1 0.666667 0.333333 0.361432 -20.33333 0.01781 0.01781 =
0.01786 0.00000 0.00000 0.00891
AFIX 137
H12D 2 0.590714 0.328990 0.374732 -20.33333 -1.50000
H12E 2 0.738276 0.409286 0.374732 -20.33333 -1.50000
H12F 2 0.671009 0.261724 0.374732 -20.33333 -1.50000
AFIX 0
C13' 1 0.666667 0.333333 0.299495 -20.33333 0.00903 0.00903 =
0.01484 0.00000 0.00000 0.00451
C14' 1 0.685815 0.456923 0.276937 -21.00000 0.01771 0.01365 =
0.01618 0.00061 0.00330 0.00999
AFIX 23
H14C 2 0.771588 0.522362 0.284820 -21.00000 -1.20000
H14D 2 0.676051 0.450042 0.236874 -21.00000 -1.20000
AFIX 0
PART 0
C15 1 0.502784 0.648423 0.299794 11.00000 0.01803 0.01661 =
0.03458 0.00038 -0.00408 0.01187
AFIX 137
H15A 2 0.472592 0.617989 0.263001 11.00000 -1.50000
H15B 2 0.522471 0.734514 0.302834 11.00000 -1.50000
H15C 2 0.438894 0.597914 0.326419 11.00000 -1.50000
AFIX 0
C16 1 0.755526 0.735949 0.266553 11.00000 0.02210 0.01480 =
0.02134 0.00372 0.00485 0.00764
AFIX 137
H16A 2 0.831256 0.734138 0.274835 11.00000 -1.50000
H16B 2 0.771254 0.820682 0.269993 11.00000 -1.50000
H16C 2 0.729172 0.706624 0.229279 11.00000 -1.50000
AFIX 0
C17 1 0.688940 0.691498 0.381021 11.00000 0.02023 0.01524 =
0.01557 -0.00067 -0.00127 0.00951
C18 1 0.811740 0.775620 0.393433 11.00000 0.01702 0.01825 =
0.02742 -0.00005 -0.00088 0.00680
AFIX 43
H18 2 0.871214 0.811832 0.365196 11.00000 -1.20000
AFIX 0
C19 1 0.846488 0.806141 0.447733 11.00000 0.02643 0.01958 =
0.03276 -0.00581 -0.00928 0.01050
AFIX 43
H19 2 0.929913 0.863860 0.456461 11.00000 -1.20000
AFIX 0
C20 1 0.760225 0.752877 0.488907 11.00000 0.03959 0.02466 =
0.02435 -0.00554 -0.00733 0.02133
AFIX 43
H20 2 0.784691 0.774317 0.525753 11.00000 -1.20000
AFIX 0
C21 1 0.638202 0.668342 0.476723 11.00000 0.03528 0.03074 =
0.02123 0.00234 0.00582 0.01795
AFIX 43
H21 2 0.579362 0.631004 0.505122 11.00000 -1.20000
AFIX 0
C22 1 0.602761 0.638784 0.423091 11.00000 0.02067 0.02078 =
0.02371 0.00036 0.00306 0.00716
AFIX 43
H22 2 0.518887 0.581997 0.414676 11.00000 -1.20000
AFIX 0
HKLF 4
REM p-31c-neu in P-31c
REM R1 = 0.0308 for 4999 Fo > 4sig(Fo) and 0.0343 for all 5352 data
REM 287 parameters refined using 365 restraints
END
WGHT 0.0348 0.6278
REM Highest difference peak 0.224, deepest hole -0.252, 1-sigma level 0.053
Q1 1 0.4074 0.2995 0.6529 11.00000 0.05 0.22
Q2 1 0.6988 0.6930 0.2844 11.00000 0.05 0.22
Q3 1 0.6041 0.5504 0.3254 11.00000 0.05 0.22
Q4 1 0.6769 0.6691 0.3478 11.00000 0.05 0.22
Q5 1 0.3605 0.3175 0.5940 11.00000 0.05 0.20
Q6 1 0.8270 0.7612 0.4237 11.00000 0.05 0.20
Q7 1 0.7509 0.7471 0.3914 11.00000 0.05 0.20
Q8 1 0.3555 0.3621 0.5501 11.00000 0.05 0.19
Q9 1 0.4416 0.3349 0.5451 11.00000 0.05 0.18
Q10 1 0.8179 0.8151 0.4169 11.00000 0.05 0.18
Q11 1 0.6601 0.6835 0.6536 11.00000 0.05 0.18
Q12 1 0.6445 0.6478 0.3989 11.00000 0.05 0.17
Q13 1 0.4557 0.2818 0.5083 11.00000 0.05 0.17
Q14 1 0.6550 0.6816 0.5952 11.00000 0.05 0.17
Q15 1 0.5339 0.6537 0.2284 11.00000 0.05 0.16
Q16 1 0.4164 0.3019 0.5464 11.00000 0.05 0.16
Q17 1 0.5877 0.4931 0.2723 11.00000 0.05 0.16
Q18 1 0.3259 0.3292 0.2650 11.00000 0.05 0.15
Q19 1 0.8494 0.8615 0.3688 11.00000 0.05 0.15
Q20 1 0.3351 0.3711 0.3327 11.00000 0.05 0.15
Q21 1 0.2410 0.1323 0.7123 11.00000 0.05 0.15
Q22 1 0.4796 0.4099 0.7164 11.00000 0.05 0.15
Q23 1 0.2910 0.1848 0.6176 11.00000 0.05 0.15
Q24 1 0.6196 0.4591 0.3825 11.00000 0.05 0.15
Q25 1 0.3189 0.4839 0.3973 11.00000 0.05 0.15
Q26 1 0.8096 0.6920 0.3679 11.00000 0.05 0.15
Q27 1 0.5753 0.6616 0.3039 11.00000 0.05 0.14
Q28 1 0.9225 0.8080 0.2662 11.00000 0.05 0.14
Q29 1 0.4167 0.2634 0.6893 11.00000 0.05 0.14
Q30 1 0.4788 0.2174 0.5458 11.00000 0.05 0.14
Q31 1 0.9991 0.8420 0.3674 11.00000 0.05 0.14
Q32 1 0.8971 0.8148 0.4136 11.00000 0.05 0.14
Q33 1 0.5976 0.4382 0.2218 11.00000 0.05 0.14
Q34 1 0.3133 0.3590 0.6334 11.00000 0.05 0.14
Q35 1 0.2423 0.7411 0.5639 11.00000 0.05 0.14
Q36 1 0.5629 0.6170 0.6068 11.00000 0.05 0.13
Q37 1 0.4419 0.4570 0.7147 11.00000 0.05 0.13
Q38 1 0.5666 0.4955 0.2257 11.00000 0.05 0.13
Q39 1 0.9806 0.7850 0.3765 11.00000 0.05 0.13
Q40 1 0.8809 0.9280 0.3680 11.00000 0.05 0.13
ShelXFile-21/tests/resources/test-sdm1.res 0000664 0000000 0000000 00000046337 14761331470 0020654 0 ustar 00root root 0000000 0000000
REM Solution 1 R1 0.081, Alpha = 0.0146 in P31c
REM Flack x = -0.072 ( 0.041 ) from Parsons' quotients
REM C19.667 N2.667 P4
TITL p-31c-neu in P-31c
CELL 0.71073 12.5067 12.5067 24.5615 90.000 90.000 120.000
ZERR 2 0.0043 0.0043 0.0085 0.000 0.000 0.000
LATT -1
SFAC C H N P Cl
UNIT 120 186 14 12 12
TEMP -173.000
OMIT 0 0 2
L.S. 10
BOND $H
ACTA
CONF
LIST 4
FMAP 2
PLAN 40
WGHT 0.034600 0.643600
FVAR 0.22604 0.76052 0.85152
CL1 5 0.629304 0.639920 0.624939 11.00000 0.01547 0.01791 =
0.02428 -0.00077 -0.00018 0.00586
CL2 5 0.304944 0.322118 0.301971 11.00000 0.01480 0.01856 =
0.02708 0.00328 0.00049 0.00870
N3 3 0.333333 0.666667 0.451910 10.33333 0.03861
C23 1 0.333333 0.666667 0.557385 10.33333 0.03402
H23A 2 0.402538 0.658074 0.570685 11.00000 -1.50000
H23B 2 0.255536 0.597462 0.570685 11.00000 -1.50000
H23C 2 0.341926 0.744464 0.570685 11.00000 -1.50000
C24 1 0.333333 0.666667 0.498258 10.33333 0.02354
P1 4 0.342244 0.295314 0.631261 11.00000 0.01034 0.01241 =
0.01613 -0.00002 0.00018 0.00416
N1 3 0.226172 0.154594 0.640737 31.00000 0.01038 0.01176 =
0.02529 0.00061 -0.00164 0.00435
H1 2 0.245554 0.097197 0.643752 31.00000 -1.30000
C1 1 0.000000 0.000000 0.700589 30.33333 0.01374
H1A 2 0.035397 -0.049518 0.713889 11.00000 -1.50000
H1B 2 -0.084915 -0.035397 0.713889 11.00000 -1.50000
H1C 2 0.049518 0.084915 0.713889 11.00000 -1.50000
C2 1 0.000000 0.000000 0.638319 30.33333 0.00953
C3 1 0.106350 0.120870 0.615617 31.00000 0.00828 0.01237 =
0.02284 0.00192 -0.00063 0.00365
H3A 2 0.112067 0.112325 0.575810 11.00000 -1.20000
H3B 2 0.088009 0.188258 0.621903 11.00000 -1.20000
N1' 3 0.227651 0.152870 0.641741 -31.00000 0.01038 0.01176 =
0.02529 0.00061 -0.00164 0.00435
H1' 2 0.244709 0.096442 0.628554 -31.00000 -1.30000
C1' 1 0.000000 0.000000 0.583017 -30.33333 0.03377
H1D 2 0.011195 -0.067640 0.569717 11.00000 -1.50000
H1E 2 0.067640 0.078835 0.569717 11.00000 -1.50000
H1F 2 -0.078835 -0.011195 0.569717 11.00000 -1.50000
C2' 1 0.000000 0.000000 0.645158 -30.33333 0.00953
C3' 1 0.107648 0.120397 0.666075 -31.00000 0.00828 0.01237 =
0.02284 0.00192 -0.00063 0.00365
H3C 2 0.090221 0.188045 0.658750 11.00000 -1.20000
H3D 2 0.113405 0.114220 0.706037 11.00000 -1.20000
C4 1 0.306898 0.405021 0.659149 11.00000 0.01911 0.01442 =
0.02384 -0.00287 0.00182 0.00824
H4A 2 0.233993 0.397954 0.640859 11.00000 -1.50000
H4B 2 0.377153 0.488398 0.653805 11.00000 -1.50000
H4C 2 0.290042 0.389252 0.698171 11.00000 -1.50000
C5 1 0.470340 0.305628 0.667286 11.00000 0.01645 0.02213 =
0.02460 -0.00207 -0.00391 0.00888
H5A 2 0.453211 0.298639 0.706457 11.00000 -1.50000
H5B 2 0.544083 0.385295 0.659564 11.00000 -1.50000
H5C 2 0.484349 0.238639 0.655701 11.00000 -1.50000
C6 1 0.377381 0.323976 0.560310 11.00000 0.01621 0.01254 =
0.01794 -0.00086 0.00057 0.00394
C7 1 0.460211 0.294079 0.536081 11.00000 0.01889 0.02429 =
0.02160 0.00001 0.00120 0.01102
H7 2 0.506217 0.268862 0.558026 11.00000 -1.20000
C8 1 0.475279 0.301270 0.479751 11.00000 0.02231 0.02599 =
0.02566 -0.00029 0.00823 0.01145
H8 2 0.532817 0.282415 0.463497 11.00000 -1.20000
C9 1 0.407502 0.335454 0.447486 11.00000 0.02848 0.02243 =
0.01793 0.00117 0.00514 0.00634
H9 2 0.417393 0.338856 0.409062 11.00000 -1.20000
C10 1 0.324163 0.365164 0.471163 11.00000 0.02491 0.02499 =
0.02371 0.00157 -0.00258 0.01147
H10 2 0.277551 0.389036 0.448883 11.00000 -1.20000
C11 1 0.309483 0.359754 0.527451 11.00000 0.02372 0.02352 =
0.02150 -0.00014 0.00054 0.01313
H11 2 0.253148 0.380441 0.543576 11.00000 -1.20000
P2 4 0.637854 0.639076 0.312737 11.00000 0.01285 0.01096 =
0.01797 0.00072 -0.00012 0.00658
N2 3 0.600731 0.494473 0.306659 21.00000 0.01169 0.01129 =
0.02580 -0.00020 -0.00113 0.00644
H2 2 0.523194 0.442256 0.300634 21.00000 -1.30000
C12 1 0.666667 0.333333 0.242844 20.33333 0.01892
H12A 2 0.601767 0.348829 0.229544 11.00000 -1.50000
H12B 2 0.651171 0.252938 0.229544 11.00000 -1.50000
H12C 2 0.747062 0.398233 0.229544 11.00000 -1.50000
C13 1 0.666667 0.333333 0.305063 20.33333 0.00903
C14 1 0.687009 0.456818 0.328297 21.00000 0.01317 0.01186 =
0.02049 -0.00179 -0.00224 0.00769
H14A 2 0.678268 0.449665 0.368394 11.00000 -1.20000
H14B 2 0.772526 0.522340 0.320039 11.00000 -1.20000
N2' 3 0.600564 0.495293 0.299217 -21.00000 0.01169 0.01129 =
0.02580 -0.00020 -0.00113 0.00644
H2' 2 0.525333 0.440958 0.311051 -21.00000 -1.30000
C12' 1 0.666667 0.333333 0.361432 -20.33333 0.01781
H12D 2 0.590714 0.328990 0.374732 11.00000 -1.50000
H12E 2 0.738276 0.409286 0.374732 11.00000 -1.50000
H12F 2 0.671009 0.261724 0.374732 11.00000 -1.50000
C13' 1 0.666667 0.333333 0.299495 -20.33333 0.00903
C14' 1 0.685815 0.456923 0.276937 -21.00000 0.01771 0.01365 =
0.01618 0.00061 0.00330 0.00999
H14C 2 0.771588 0.522362 0.284820 11.00000 -1.20000
H14D 2 0.676051 0.450042 0.236874 11.00000 -1.20000
C15 1 0.502784 0.648423 0.299794 11.00000 0.01803 0.01661 =
0.03458 0.00038 -0.00408 0.01187
H15A 2 0.472592 0.617989 0.263001 11.00000 -1.50000
H15B 2 0.522471 0.734514 0.302834 11.00000 -1.50000
H15C 2 0.438894 0.597914 0.326419 11.00000 -1.50000
C16 1 0.755526 0.735949 0.266553 11.00000 0.02210 0.01480 =
0.02134 0.00372 0.00485 0.00764
H16A 2 0.831256 0.734138 0.274835 11.00000 -1.50000
H16B 2 0.771254 0.820682 0.269993 11.00000 -1.50000
H16C 2 0.729172 0.706624 0.229279 11.00000 -1.50000
C17 1 0.688940 0.691498 0.381021 11.00000 0.02023 0.01524 =
0.01557 -0.00067 -0.00127 0.00951
C18 1 0.811740 0.775620 0.393433 11.00000 0.01702 0.01825 =
0.02742 -0.00005 -0.00088 0.00680
H18 2 0.871214 0.811832 0.365196 11.00000 -1.20000
C19 1 0.846488 0.806141 0.447733 11.00000 0.02643 0.01958 =
0.03276 -0.00581 -0.00928 0.01050
H19 2 0.929913 0.863860 0.456461 11.00000 -1.20000
C20 1 0.760225 0.752877 0.488907 11.00000 0.03959 0.02466 =
0.02435 -0.00554 -0.00733 0.02133
H20 2 0.784691 0.774317 0.525753 11.00000 -1.20000
C21 1 0.638202 0.668342 0.476723 11.00000 0.03528 0.03074 =
0.02123 0.00234 0.00582 0.01795
H21 2 0.579362 0.631004 0.505122 11.00000 -1.20000
C22 1 0.602761 0.638784 0.423091 11.00000 0.02067 0.02078 =
0.02371 0.00036 0.00306 0.00716
H22 2 0.518887 0.581997 0.414676 11.00000 -1.20000
P2>>1_a 4 0.360924 -0.001222 0.312737 11.00000 0.01285 =
0.01096 0.01797 0.00072 -0.00012 0.00658
N2>>1_b 3 0.505527 0.106258 0.306659 21.00000 0.01169 =
0.01129 0.02580 -0.00020 -0.00113 0.00644
H2>>1_b 2 0.557744 0.080938 0.300634 21.00000 -1.30000
C14>>1_b 1 0.543182 0.230191 0.328297 21.00000 0.01317 =
0.01186 0.02049 -0.00179 -0.00224 0.00769
H14>>1_b 2 0.550335 0.228603 0.368394 11.00000 -1.20000
H14>>1_b 2 0.477660 0.250186 0.320039 11.00000 -1.20000
N2'>>1_c 3 0.504707 0.105271 0.299217 -21.00000 0.01169 =
0.01129 0.02580 -0.00020 -0.00113 0.00644
H2'>>1_c 2 0.559042 0.084375 0.311051 -21.00000 -1.30000
C14>>1_c 1 0.543077 0.228892 0.276937 -21.00000 0.01771 =
0.01365 0.01618 0.00061 0.00330 0.00999
H14>>1_c 2 0.477638 0.249226 0.284820 11.00000 -1.20000
H14>>1_c 2 0.549958 0.226009 0.236874 11.00000 -1.20000
C15>>1_a 1 0.351577 -0.145639 0.299794 11.00000 0.01803 =
0.01661 0.03458 0.00038 -0.00408 0.01187
H15>>1_a 2 0.382011 -0.145397 0.263001 11.00000 -1.50000
H15>>1_a 2 0.265486 -0.212043 0.302834 11.00000 -1.50000
H15>>1_a 2 0.402086 -0.159020 0.326419 11.00000 -1.50000
C16>>1_a 1 0.264051 0.019577 0.266553 11.00000 0.02210 =
0.01480 0.02134 0.00372 0.00485 0.00764
H16>>1_a 2 0.265862 0.097118 0.274835 11.00000 -1.50000
H16>>1_a 2 0.179318 -0.049428 0.269993 11.00000 -1.50000
H16>>1_a 2 0.293376 0.022548 0.229279 11.00000 -1.50000
C17>>1_a 1 0.308502 -0.002558 0.381021 11.00000 0.02023 =
0.01524 0.01557 -0.00067 -0.00127 0.00951
C18>>1_a 1 0.224380 0.036120 0.393433 11.00000 0.01702 =
0.01825 0.02742 -0.00005 -0.00088 0.00680
H18>>1_a 2 0.188168 0.059382 0.365196 11.00000 -1.20000
C19>>1_a 1 0.193859 0.040347 0.447733 11.00000 0.02643 =
0.01958 0.03276 -0.00581 -0.00928 0.01050
H19>>1_a 2 0.136140 0.066053 0.456461 11.00000 -1.20000
C20>>1_a 1 0.247123 0.007348 0.488907 11.00000 0.03959 =
0.02466 0.02435 -0.00554 -0.00733 0.02133
H20>>1_a 2 0.225683 0.010374 0.525753 11.00000 -1.20000
C21>>1_a 1 0.331658 -0.030140 0.476723 11.00000 0.03528 =
0.03074 0.02123 0.00234 0.00582 0.01795
H21>>1_a 2 0.368996 -0.051642 0.505122 11.00000 -1.20000
C22>>1_a 1 0.361216 -0.036023 0.423091 11.00000 0.02067 =
0.02078 0.02371 0.00036 0.00306 0.00716
H22>>1_a 2 0.418003 -0.063110 0.414676 11.00000 -1.20000
P2>>2_a 4 1.001222 0.362146 0.312737 11.00000 0.01285 =
0.01096 0.01797 0.00072 -0.00012 0.00658
N2>>2_b 3 0.893742 0.399269 0.306659 21.00000 0.01169 =
0.01129 0.02580 -0.00020 -0.00113 0.00644
H2>>2_b 2 0.919062 0.476806 0.300634 21.00000 -1.30000
C14>>2_b 1 0.769809 0.312991 0.328297 21.00000 0.01317 =
0.01186 0.02049 -0.00179 -0.00224 0.00769
H14>>2_b 2 0.771397 0.321732 0.368394 11.00000 -1.20000
H14>>2_b 2 0.749814 0.227474 0.320039 11.00000 -1.20000
N2'>>2_c 3 0.894729 0.399436 0.299217 -21.00000 0.01169 =
0.01129 0.02580 -0.00020 -0.00113 0.00644
H2'>>2_c 2 0.915625 0.474667 0.311051 -21.00000 -1.30000
C14>>2_c 1 0.771108 0.314185 0.276937 -21.00000 0.01771 =
0.01365 0.01618 0.00061 0.00330 0.00999
H14>>2_c 2 0.750774 0.228412 0.284820 11.00000 -1.20000
H14>>2_c 2 0.773991 0.323949 0.236874 11.00000 -1.20000
C15>>2_a 1 1.145639 0.497216 0.299794 11.00000 0.01803 =
0.01661 0.03458 0.00038 -0.00408 0.01187
H15>>2_a 2 1.145397 0.527408 0.263001 11.00000 -1.50000
H15>>2_a 2 1.212043 0.477529 0.302834 11.00000 -1.50000
H15>>2_a 2 1.159020 0.561106 0.326419 11.00000 -1.50000
C16>>2_a 1 0.980423 0.244474 0.266553 11.00000 0.02210 =
0.01480 0.02134 0.00372 0.00485 0.00764
H16>>2_a 2 0.902882 0.168744 0.274835 11.00000 -1.50000
H16>>2_a 2 1.049428 0.228746 0.269993 11.00000 -1.50000
H16>>2_a 2 0.977452 0.270828 0.229279 11.00000 -1.50000
C17>>2_a 1 1.002558 0.311060 0.381021 11.00000 0.02023 =
0.01524 0.01557 -0.00067 -0.00127 0.00951
C18>>2_a 1 0.963880 0.188260 0.393433 11.00000 0.01702 =
0.01825 0.02742 -0.00005 -0.00088 0.00680
H18>>2_a 2 0.940618 0.128786 0.365196 11.00000 -1.20000
C19>>2_a 1 0.959653 0.153512 0.447733 11.00000 0.02643 =
0.01958 0.03276 -0.00581 -0.00928 0.01050
H19>>2_a 2 0.933947 0.070087 0.456461 11.00000 -1.20000
C20>>2_a 1 0.992652 0.239775 0.488907 11.00000 0.03959 =
0.02466 0.02435 -0.00554 -0.00733 0.02133
H20>>2_a 2 0.989626 0.215309 0.525753 11.00000 -1.20000
C21>>2_a 1 1.030140 0.361798 0.476723 11.00000 0.03528 =
0.03074 0.02123 0.00234 0.00582 0.01795
H21>>2_a 2 1.051642 0.420638 0.505122 11.00000 -1.20000
C22>>2_a 1 1.036023 0.397239 0.423091 11.00000 0.02067 =
0.02078 0.02371 0.00036 0.00306 0.00716
H22>>2_a 2 1.063110 0.481113 0.414676 11.00000 -1.20000
P1>>1_a 4 -0.295314 0.046930 0.631261 11.00000 0.01034 =
0.01241 0.01613 -0.00002 0.00018 0.00416
N1>>1_b 3 -0.154594 0.071578 0.640737 31.00000 0.01038 =
0.01176 0.02529 0.00061 -0.00164 0.00435
H1>>1_b 2 -0.097197 0.148357 0.643752 31.00000 -1.30000
C3>>1_b 1 -0.120870 -0.014520 0.615617 31.00000 0.00828 =
0.01237 0.02284 0.00192 -0.00063 0.00365
H3A>>1_b 2 -0.112325 -0.000258 0.575810 11.00000 -1.20000
H3B>>1_b 2 -0.188258 -0.100249 0.621903 11.00000 -1.20000
N1'>>1_c 3 -0.152870 0.074781 0.641741 -31.00000 0.01038 =
0.01176 0.02529 0.00061 -0.00164 0.00435
H1'>>1_c 2 -0.096442 0.148267 0.628554 -31.00000 -1.30000
C3'>>1_c 1 -0.120397 -0.012749 0.666075 -31.00000 0.00828 =
0.01237 0.02284 0.00192 -0.00063 0.00365
H3C>>1_c 2 -0.188045 -0.097824 0.658750 11.00000 -1.20000
H3D>>1_c 2 -0.114220 -0.000815 0.706037 11.00000 -1.20000
C4>>1_a 1 -0.405021 -0.098123 0.659149 11.00000 0.01911 =
0.01442 0.02384 -0.00287 0.00182 0.00824
H4A>>1_a 2 -0.397954 -0.163961 0.640859 11.00000 -1.50000
H4B>>1_a 2 -0.488398 -0.111245 0.653805 11.00000 -1.50000
H4C>>1_a 2 -0.389252 -0.099210 0.698171 11.00000 -1.50000
C5>>1_a 1 -0.305628 0.164712 0.667286 11.00000 0.01645 =
0.02213 0.02460 -0.00207 -0.00391 0.00888
H5A>>1_a 2 -0.298639 0.154572 0.706457 11.00000 -1.50000
H5B>>1_a 2 -0.385295 0.158788 0.659564 11.00000 -1.50000
H5C>>1_a 2 -0.238639 0.245710 0.655701 11.00000 -1.50000
C6>>1_a 1 -0.323976 0.053405 0.560310 11.00000 0.01621 =
0.01254 0.01794 -0.00086 0.00057 0.00394
C7>>1_a 1 -0.294079 0.166132 0.536081 11.00000 0.01889 =
0.02429 0.02160 0.00001 0.00120 0.01102
H7>>1_a 2 -0.268862 0.237355 0.558026 11.00000 -1.20000
C8>>1_a 1 -0.301270 0.174009 0.479751 11.00000 0.02231 =
0.02599 0.02566 -0.00029 0.00823 0.01145
H8>>1_a 2 -0.282415 0.250402 0.463497 11.00000 -1.20000
C9>>1_a 1 -0.335454 0.072048 0.447486 11.00000 0.02848 =
0.02243 0.01793 0.00117 0.00514 0.00634
H9>>1_a 2 -0.338856 0.078537 0.409062 11.00000 -1.20000
C10>>1_a 1 -0.365164 -0.041001 0.471163 11.00000 0.02491 =
0.02499 0.02371 0.00157 -0.00258 0.01147
H10>>1_a 2 -0.389036 -0.111485 0.448883 11.00000 -1.20000
C11>>1_a 1 -0.359754 -0.050271 0.527451 11.00000 0.02372 =
0.02352 0.02150 -0.00014 0.00054 0.01313
H11>>1_a 2 -0.380441 -0.127293 0.543576 11.00000 -1.20000
P1>>2_a 4 -0.046930 -0.342244 0.631261 11.00000 0.01034 =
0.01241 0.01613 -0.00002 0.00018 0.00416
N1>>2_b 3 -0.071578 -0.226172 0.640737 31.00000 0.01038 =
0.01176 0.02529 0.00061 -0.00164 0.00435
H1>>2_b 2 -0.148357 -0.245554 0.643752 31.00000 -1.30000
C3>>2_b 1 0.014520 -0.106350 0.615617 31.00000 0.00828 =
0.01237 0.02284 0.00192 -0.00063 0.00365
H3A>>2_b 2 0.000258 -0.112067 0.575810 11.00000 -1.20000
H3B>>2_b 2 0.100249 -0.088009 0.621903 11.00000 -1.20000
N1'>>2_c 3 -0.074781 -0.227651 0.641741 -31.00000 0.01038 =
0.01176 0.02529 0.00061 -0.00164 0.00435
H1'>>2_c 2 -0.148267 -0.244709 0.628554 -31.00000 -1.30000
C3'>>2_c 1 0.012749 -0.107648 0.666075 -31.00000 0.00828 =
0.01237 0.02284 0.00192 -0.00063 0.00365
H3C>>2_c 2 0.097824 -0.090221 0.658750 11.00000 -1.20000
H3D>>2_c 2 0.000815 -0.113405 0.706037 11.00000 -1.20000
C4>>2_a 1 0.098123 -0.306898 0.659149 11.00000 0.01911 =
0.01442 0.02384 -0.00287 0.00182 0.00824
H4A>>2_a 2 0.163961 -0.233993 0.640859 11.00000 -1.50000
H4B>>2_a 2 0.111245 -0.377153 0.653805 11.00000 -1.50000
H4C>>2_a 2 0.099210 -0.290042 0.698171 11.00000 -1.50000
C5>>2_a 1 -0.164712 -0.470340 0.667286 11.00000 0.01645 =
0.02213 0.02460 -0.00207 -0.00391 0.00888
H5A>>2_a 2 -0.154572 -0.453211 0.706457 11.00000 -1.50000
H5B>>2_a 2 -0.158788 -0.544083 0.659564 11.00000 -1.50000
H5C>>2_a 2 -0.245710 -0.484349 0.655701 11.00000 -1.50000
C6>>2_a 1 -0.053405 -0.377381 0.560310 11.00000 0.01621 =
0.01254 0.01794 -0.00086 0.00057 0.00394
C7>>2_a 1 -0.166132 -0.460211 0.536081 11.00000 0.01889 =
0.02429 0.02160 0.00001 0.00120 0.01102
H7>>2_a 2 -0.237355 -0.506217 0.558026 11.00000 -1.20000
C8>>2_a 1 -0.174009 -0.475279 0.479751 11.00000 0.02231 =
0.02599 0.02566 -0.00029 0.00823 0.01145
H8>>2_a 2 -0.250402 -0.532817 0.463497 11.00000 -1.20000
C9>>2_a 1 -0.072048 -0.407502 0.447486 11.00000 0.02848 =
0.02243 0.01793 0.00117 0.00514 0.00634
H9>>2_a 2 -0.078537 -0.417393 0.409062 11.00000 -1.20000
C10>>2_a 1 0.041001 -0.324163 0.471163 11.00000 0.02491 =
0.02499 0.02371 0.00157 -0.00258 0.01147
H10>>2_a 2 0.111485 -0.277551 0.448883 11.00000 -1.20000
C11>>2_a 1 0.050271 -0.309483 0.527451 11.00000 0.02372 =
0.02352 0.02150 -0.00014 0.00054 0.01313
H11>>2_a 2 0.127293 -0.253148 0.543576 11.00000 -1.20000
HKLF 4
REM p-31c-neu in P-31c
REM R1 = 0.0308 for 4999 Fo > 4sig(Fo) and 0.0343 for all 5352 data
REM 287 parameters refined using 365 restraints
END
WGHT 0.0348 0.6278
ShelXFile-21/tests/resources/unclosed_resi.res 0000664 0000000 0000000 00000044642 14761331470 0021666 0 ustar 00root root 0000000 0000000 TITL p1_b.res in P1
p1_b.res
created by SHELXL-2018/3 at 17:47:42 on 28-Feb-2022
REM Old TITL p1 in P1
REM SHELXT solution in P1: R1 0.202, Rweak 0.015, Alpha 0.000
REM 0.000 for 0 systematic absences, Orientation as input
REM Flack x = 0.474 ( 0.071 ) from 4327 Parsons' quotients
REM Formula found by SHELXT: C41 O12 F41 Al5
CELL 0.71073 10.3518 10.3854 12.5305 89.044 85.654 81.199
ZERR 14.000 0.0027 0.0024 0.0034 0.006 0.007 0.007
LATT -1
SFAC C O F AL Fe H
UNIT 1 2 3 4 5 6
REM Restraints for Fragment oc(cf3)3, Nonafluoro-tert-butoxy, [(CF3)3CO]-
REM from: TURBOMOLE V6.0 B-P86/def-SV(P). Please cite
REM https://doi.org/10.1107/S1600576718004508
SADI_CCF3 0.02 C1 C2 C1 C3 C1 C4
SADI_CCF3 0.02 F1 C2 F2 C2 F3 C2 F4 C3 F5 C3 F6 C3 F7 C4 F8 C4 F9 C4
SADI_CCF3 0.04 C2 C3 C3 C4 C2 C4
SADI_CCF3 0.04 O1 C2 O1 C3 O1 C4
SADI_CCF3 0.04 F1 F2 F2 F3 F3 F1 F4 F5 F5 F6 F6 F4 F7 F8 F8 F9 F9 F7
SADI_CCF3 0.02 O1 C1
SADI_CCF3 0.04 F1 C1 F2 C1 F3 C1 F4 C1 F5 C1 F6 C1 F7 C1 F8 C1 F9 C1
SIMU_CCF3 O1 > F9
RIGU_CCF3 O1 > F9
SAME_CCF3 O1 > F9
EADP F3_7 F3_5
SIMU 0.01 0.02 2 O1_5 C1_5 C2_5 F1_5 F2_5 F3_5 C3_5 F4_5 F5_5 F6_5 =
C4_5 F7_5 F8_5 F9_5 O1_7 C1_7 C2_7 F1_7 F2_7 F3_7 C3_7 F4_7 F5_7 F6_7 =
C4_7 F7_7 F8_7 F9_7
SIMU 0.04 0.08 1
TEMP -173.150
L.S. 20
BOND
LIST 4
ACTA
FMAP 2
TWIN
PLAN 20
WGHT 0.179700 4.024700
BASF 0.50152
FVAR 0.64025 0.78287 0.85076 0.01243 0.18094
PART 0
AL1 4 0.676255 0.540147 0.498296 11.00000 0.01195 0.01806 =
0.02057 0.00338 -0.00313 -0.00399
AL2 4 0.606252 0.666314 0.242627 11.00000 0.01634 0.02009 =
0.01179 0.00735 -0.00168 -0.00368
F1 3 0.641362 0.604279 0.368332 11.00000 0.03217 0.02335 =
0.01623 0.00563 -0.00314 -0.00294
RESI CCF3 1
O1 2 0.714063 0.664285 0.572068 11.00000 0.01636 0.03374 =
0.04322 0.00410 -0.01087 -0.00888
C1 1 0.810406 0.717922 0.613915 11.00000 0.01762 0.02126 =
0.01907 -0.00190 -0.00037 -0.00486
C2 1 0.745847 0.836164 0.684140 11.00000 0.01435 0.03314 =
0.03575 -0.00275 0.00351 0.00140
F1 3 0.686334 0.795396 0.773975 11.00000 0.04429 0.04072 =
0.02424 -0.00532 0.00479 -0.01121
F2 3 0.831866 0.910433 0.710607 11.00000 0.03747 0.02638 =
0.03843 -0.01127 -0.00922 -0.00534
F3 3 0.655269 0.911032 0.632681 11.00000 0.03474 0.04136 =
0.03992 -0.00959 -0.01706 0.00320
C3 1 0.902719 0.766021 0.523710 11.00000 0.02962 0.03175 =
0.02646 0.00278 0.00048 -0.00823
F4 3 0.933272 0.673019 0.447579 11.00000 0.05039 0.03740 =
0.02327 -0.00301 0.00550 -0.01784
F5 3 0.847288 0.874713 0.477057 11.00000 0.06125 0.02522 =
0.02807 0.00638 -0.00829 -0.01176
F6 3 1.014785 0.787169 0.560550 11.00000 0.02897 0.04875 =
0.04290 -0.00064 0.00575 -0.01723
C4 1 0.891448 0.614724 0.683499 11.00000 0.01643 0.03595 =
0.02572 0.00411 -0.00485 -0.00305
F7 3 0.979437 0.531433 0.627626 11.00000 0.02018 0.03826 =
0.04391 -0.00542 -0.00528 -0.00032
F8 3 0.954658 0.669427 0.755414 11.00000 0.04208 0.04375 =
0.03556 -0.00878 -0.01477 -0.00615
F9 3 0.813668 0.543864 0.742184 11.00000 0.03719 0.04247 =
0.03033 0.01845 -0.00615 -0.00921
RESI 0
RESI CCF3 2
O1 2 0.528199 0.494925 0.537472 11.00000 0.01913 0.07063 =
0.02097 0.00042 -0.00050 -0.02812
C1 1 0.444943 0.465878 0.619736 11.00000 0.01476 0.05438 =
0.02531 0.00323 0.00034 -0.01835
C2 1 0.397005 0.588470 0.691748 11.00000 0.05611 0.06533 =
0.02159 0.00316 0.00579 -0.03277
F1 3 0.494068 0.596296 0.756560 11.00000 0.06752 0.13183 =
0.01891 -0.01261 0.00372 -0.06941
F2 3 0.286433 0.576693 0.752057 11.00000 0.04434 0.04992 =
0.08185 0.00054 0.02934 -0.00841
F3 3 0.374803 0.695716 0.633318 11.00000 0.06379 0.04997 =
0.04666 0.00779 -0.00043 -0.02466
C3 1 0.323979 0.425270 0.570986 11.00000 0.02829 0.06358 =
0.01549 0.00989 -0.00148 -0.02561
F4 3 0.364390 0.343820 0.489952 11.00000 0.02681 0.06394 =
0.02636 0.00124 -0.00002 -0.02006
F5 3 0.248737 0.528075 0.531481 11.00000 0.03001 0.05400 =
0.03283 0.00907 -0.00435 -0.01900
F6 3 0.257227 0.359743 0.644732 11.00000 0.03946 0.08574 =
0.02124 0.01211 -0.00264 -0.04725
C4 1 0.511513 0.355100 0.689825 11.00000 0.03899 0.07056 =
0.03245 0.00991 -0.00611 -0.02696
F7 3 0.523824 0.241845 0.636195 11.00000 0.03520 0.05314 =
0.03900 0.01801 -0.00411 -0.00760
F8 3 0.441561 0.345685 0.782963 11.00000 0.04269 0.06685 =
0.02693 0.01671 -0.00969 -0.02333
F9 3 0.632911 0.369842 0.708940 11.00000 0.03358 0.07692 =
0.04730 0.00638 -0.01629 -0.01483
RESI 0
RESI CCF3 3
O1 2 0.570768 0.538504 0.169724 11.00000 0.02067 0.01956 =
0.01763 -0.00381 -0.00344 0.00364
C1 1 0.473279 0.488924 0.126829 11.00000 0.02238 0.02668 =
0.02103 0.00311 -0.00596 -0.00294
C2 1 0.540394 0.369293 0.058120 11.00000 0.04065 0.02770 =
0.02188 -0.00578 -0.01328 -0.00823
F1 3 0.598007 0.410739 -0.032117 11.00000 0.02664 0.05880 =
0.03861 -0.01428 0.00719 -0.01015
F2 3 0.453268 0.293929 0.029909 11.00000 0.03523 0.04142 =
0.03451 -0.00574 -0.00529 -0.01413
F3 3 0.630908 0.294801 0.110639 11.00000 0.03488 0.02550 =
0.05465 -0.01129 -0.01541 0.01049
C3 1 0.377322 0.442824 0.216428 11.00000 0.03026 0.02491 =
0.02395 -0.00216 -0.00073 -0.01024
F4 3 0.350217 0.530393 0.292331 11.00000 0.04536 0.03415 =
0.02802 -0.00370 0.01060 -0.00648
F5 3 0.434595 0.333458 0.260669 11.00000 0.05480 0.03310 =
0.03212 0.00919 -0.00284 -0.00984
F6 3 0.266428 0.416278 0.179906 11.00000 0.03083 0.05165 =
0.03797 -0.00137 -0.00013 -0.02121
C4 1 0.394090 0.588765 0.052049 11.00000 0.03102 0.02821 =
0.02351 0.00360 -0.01011 -0.00555
F7 3 0.309150 0.672419 0.112745 11.00000 0.02715 0.02929 =
0.03532 0.00297 -0.01241 0.00600
F8 3 0.326446 0.530487 -0.015933 11.00000 0.03194 0.04427 =
0.02911 0.00636 -0.02014 -0.00749
F9 3 0.475593 0.655396 -0.002519 11.00000 0.03794 0.04003 =
0.03984 0.01519 -0.00554 -0.01364
RESI 0
RESI CCF3 4
O1 2 0.755408 0.704147 0.199544 11.00000 0.02953 0.03512 =
0.01737 0.00394 0.00733 -0.01083
C1 1 0.840210 0.735341 0.118531 11.00000 0.02642 0.03077 =
0.01355 0.00573 0.00417 -0.01106
C2 1 0.959368 0.778136 0.169010 11.00000 0.02188 0.02863 =
0.04271 -0.00063 0.00210 -0.00497
F1 3 1.035642 0.673184 0.205143 11.00000 0.02855 0.04831 =
0.04437 0.00953 -0.00880 0.00668
F2 3 1.036441 0.837272 0.098168 11.00000 0.02254 0.04716 =
0.04838 0.01183 0.00089 -0.01368
F3 3 0.920853 0.862591 0.248429 11.00000 0.04279 0.04677 =
0.03493 -0.00569 -0.00644 -0.02309
C3 1 0.772752 0.846481 0.050322 11.00000 0.02550 0.03800 =
0.02935 0.01215 0.00165 -0.00183
F4 3 0.652782 0.827834 0.033002 11.00000 0.02177 0.06727 =
0.03654 0.01738 -0.00737 -0.00987
F5 3 0.771138 0.963008 0.100550 11.00000 0.06399 0.03112 =
0.07836 0.00466 0.01237 0.00494
F6 3 0.836629 0.857067 -0.048273 11.00000 0.04174 0.07697 =
0.02435 0.02172 0.00071 -0.02263
C4 1 0.887406 0.614116 0.044509 11.00000 0.03775 0.03396 =
0.03314 -0.00698 0.00305 -0.00592
F7 3 0.794442 0.593535 -0.020602 11.00000 0.05047 0.05477 =
0.03753 -0.01834 -0.00015 -0.02082
F8 3 0.995108 0.628501 -0.015540 11.00000 0.04620 0.07226 =
0.01759 -0.00836 0.00919 -0.01621
F9 3 0.916011 0.508565 0.106900 11.00000 0.08447 0.02987 =
0.05338 0.00286 -0.00120 -0.00643
RESI 0
RESI CCF3 5
PART 1 21
O1 2 0.805436 0.417680 0.480282 21.00000 0.01617 0.02902 =
0.04051 -0.00057 -0.00501 -0.00848
C1 1 0.870172 0.306241 0.436705 21.00000 0.01678 0.02486 =
0.03688 0.00444 -0.00942 -0.00222
C2 1 0.790938 0.256558 0.349535 21.00000 0.02979 0.02843 =
0.05540 -0.00613 -0.01510 0.00133
F1 3 0.797993 0.329485 0.260670 21.00000 0.06129 0.05459 =
0.04375 -0.00258 -0.03103 0.01225
F2 3 0.821993 0.131073 0.325923 21.00000 0.04138 0.02714 =
0.07519 -0.02006 -0.01817 -0.00718
F3 3 0.661389 0.277839 0.378488 21.00000 0.02263 0.04305 =
0.08012 -0.01751 -0.02562 -0.00805
C3 1 0.882669 0.201572 0.526042 21.00000 0.03472 0.03163 =
0.04527 0.00788 -0.00133 -0.00286
F4 3 0.919357 0.249828 0.615100 21.00000 0.06367 0.04503 =
0.02856 0.01515 -0.00419 0.00006
F5 3 0.770299 0.159049 0.551924 21.00000 0.05043 0.03533 =
0.07223 0.00581 0.02180 -0.01786
F6 3 0.978429 0.105115 0.498319 21.00000 0.05100 0.03230 =
0.05691 0.01481 -0.00367 0.01870
C4 1 1.004311 0.329250 0.382702 21.00000 0.02759 0.03875 =
0.03505 -0.00563 -0.00004 -0.01116
F7 3 1.089889 0.335783 0.456585 21.00000 0.01492 0.07692 =
0.05578 -0.02069 -0.00518 -0.01932
F8 3 1.060765 0.233506 0.317207 21.00000 0.03107 0.05020 =
0.04384 -0.01155 0.01194 -0.00103
F9 3 0.991010 0.439753 0.327872 21.00000 0.07451 0.03912 =
0.03552 -0.00384 0.00686 -0.03119
PART 0
RESI 0
RESI CCF3 6
O1 2 0.476540 0.786614 0.257463 11.00000 0.03170 0.01009 =
0.04463 -0.00467 -0.01666 0.00958
C1 1 0.417349 0.901172 0.303270 11.00000 0.01726 0.01379 =
0.02951 -0.00094 -0.00333 0.00185
C2 1 0.499010 0.948120 0.389634 11.00000 0.03041 0.04236 =
0.07488 -0.02665 -0.02058 -0.00096
F1 3 0.486501 0.876362 0.477801 11.00000 0.10170 0.07032 =
0.05904 -0.00705 -0.05338 0.00807
F2 3 0.454218 1.073233 0.415258 11.00000 0.04660 0.04268 =
0.07138 -0.02762 -0.01119 0.00013
F3 3 0.623132 0.939045 0.351835 11.00000 0.02965 0.07688 =
0.15616 -0.05442 -0.00657 -0.01142
C3 1 0.389439 1.004653 0.214251 11.00000 0.07947 0.02205 =
0.03803 0.01021 0.00580 0.01839
F4 3 0.353204 0.950470 0.129757 11.00000 0.14387 0.05378 =
0.03706 -0.00128 -0.03061 0.03923
F5 3 0.503259 1.051389 0.188526 11.00000 0.11029 0.02970 =
0.11413 0.01241 0.06240 -0.00070
F6 3 0.302324 1.107305 0.243172 11.00000 0.06208 0.02729 =
0.06038 -0.00443 -0.02116 0.01853
C4 1 0.279929 0.879289 0.355081 11.00000 0.02494 0.04587 =
0.05070 -0.00317 -0.00366 -0.01185
F7 3 0.198046 0.880415 0.278166 11.00000 0.03240 0.09050 =
0.08510 -0.03422 -0.02351 0.00610
F8 3 0.231486 0.975516 0.423724 11.00000 0.04219 0.05950 =
0.06647 -0.01872 0.01073 -0.00651
F9 3 0.287583 0.767147 0.406567 11.00000 0.07779 0.04593 =
0.08252 0.01115 0.02988 -0.02030
RESI 0
RESI CCF3 7
PART 2 -21
O1 2 0.805115 0.418797 0.492874 -21.00000 0.01768 0.02593 =
0.03175 0.00304 -0.00586 -0.00741
C1 1 0.868606 0.307101 0.447791 -21.00000 0.02180 0.02887 =
0.03897 0.00035 -0.00851 -0.00398
C2 1 0.768174 0.234538 0.396331 -21.00000 0.02738 0.03172 =
0.05128 -0.00952 -0.01324 -0.00207
F1 3 0.702671 0.171807 0.468862 -21.00000 0.03069 0.03488 =
0.06874 -0.01113 -0.00950 -0.01269
F2 3 0.827752 0.154540 0.319507 -21.00000 0.04393 0.04193 =
0.05448 -0.01225 -0.00878 -0.00233
F3 3 0.679528 0.319016 0.350050 -21.00000 0.02263 0.04305 =
0.08012 -0.01751 -0.02562 -0.00805
C3 1 0.973187 0.340534 0.360799 -21.00000 0.03370 0.03754 =
0.04239 -0.00149 0.00449 -0.00401
F4 3 1.051481 0.416179 0.401818 -21.00000 0.04443 0.04295 =
0.05596 -0.00354 0.01973 -0.02347
F5 3 0.911201 0.401769 0.280243 -21.00000 0.06783 0.05722 =
0.05220 0.01167 0.00051 -0.00126
F6 3 1.048991 0.233952 0.321762 -21.00000 0.04148 0.04264 =
0.04118 -0.00462 0.01069 -0.00642
C4 1 0.936685 0.219156 0.534633 -21.00000 0.02751 0.02588 =
0.04262 0.00358 -0.01216 -0.00390
F7 3 1.042535 0.261525 0.563373 -21.00000 0.02895 0.02457 =
0.05360 -0.00320 -0.02541 0.00263
F8 3 0.966592 0.095537 0.501521 -21.00000 0.02782 0.01680 =
0.05441 0.01257 -0.00126 -0.01017
F9 3 0.853353 0.214230 0.620853 -21.00000 0.05268 0.03630 =
0.04653 0.01990 -0.00184 0.00571
PART 0
RESI 0
RESI NBZ2 8
PART 1 11
C1 1 -0.071342 0.270732 0.883709 11.00000 0.02547 0.03813 =
0.05318 -0.00140 0.00432 0.00902
AFIX 43
H1 6 -0.141587 0.285368 0.838244 11.00000 -1.20000
AFIX 0
C2 1 0.047475 0.317251 0.854354 11.00000 0.02097 0.05775 =
0.07194 0.03956 0.01160 0.01284
AFIX 43
H2 6 0.054367 0.369965 0.792105 11.00000 -1.20000
AFIX 0
C3 1 0.153956 0.286933 0.915215 11.00000 0.05011 0.04476 =
0.07111 0.01368 -0.02208 -0.02752
AFIX 43
H3 6 0.237024 0.308462 0.890334 11.00000 -1.20000
AFIX 0
C4 1 0.138090 0.224555 1.013285 11.00000 0.07170 0.04904 =
0.04531 -0.00870 -0.02278 -0.00584
AFIX 43
H4 6 0.207164 0.214218 1.059949 11.00000 -1.20000
AFIX 0
C5 1 0.021955 0.177030 1.043874 11.00000 0.09705 0.04407 =
0.01886 -0.00007 0.02011 -0.00458
AFIX 43
H5 6 0.015152 0.127162 1.107745 11.00000 -1.20000
AFIX 0
C6 1 -0.084971 0.202937 0.980187 11.00000 0.03233 0.04518 =
0.07464 0.00516 0.03721 0.00861
AFIX 43
H6 6 -0.165863 0.174649 1.002455 11.00000 -1.20000
AFIX 0
C7 1 0.351198 -0.049084 0.861454 11.00000 0.04865 0.08204 =
0.06725 0.00597 -0.02245 -0.00360
AFIX 43
H7 6 0.419024 -0.054287 0.909058 11.00000 -1.20000
AFIX 0
C8 1 0.238555 -0.103626 0.887886 11.00000 0.06707 0.04665 =
0.02400 0.00553 0.00201 -0.00047
AFIX 43
H8 6 0.232902 -0.151581 0.952861 11.00000 -1.20000
AFIX 0
C9 1 0.135447 -0.091406 0.824601 11.00000 0.03184 0.03164 =
0.05167 -0.00204 0.00497 -0.00750
AFIX 43
H9 6 0.061869 -0.134198 0.842549 11.00000 -1.20000
AFIX 0
C10 1 0.141747 -0.013543 0.732163 11.00000 0.07610 0.05129 =
0.06388 0.02139 -0.04473 -0.02790
AFIX 43
H10 6 0.065816 0.010607 0.693965 11.00000 -1.20000
AFIX 0
C11 1 0.258444 0.028023 0.696679 11.00000 0.08409 0.02815 =
0.04145 0.00748 0.00941 0.00864
AFIX 43
H11 6 0.268296 0.066253 0.627710 11.00000 -1.20000
AFIX 0
C12 1 0.361158 0.012971 0.763561 11.00000 0.06017 0.03458 =
0.07969 0.00270 0.00407 -0.01922
AFIX 43
H12 6 0.439613 0.046035 0.741418 11.00000 -1.20000
PART 0
AFIX 0
HKLF 4
REM p1_b.res in P1
REM wR2 = 0.3334, GooF = S = 1.084, Restrained GooF = 1.030 for all data
REM R1 = 0.1174 for 15498 Fo > 4sig(Fo) and 0.1485 for all 20895 data
REM 1026 parameters refined using 8499 restraints
END
WGHT 0.1804 3.9470
REM Highest difference peak 7.753, deepest hole -2.943, 1-sigma level 0.180
Q1 1 0.0187 0.1371 0.8809 11.00000 0.05 7.75
Q2 1 0.2631 0.0729 0.8602 11.00000 0.05 7.41
Q3 1 0.1371 0.0424 0.8332 11.00000 0.05 3.17
Q4 1 0.1490 0.1651 0.9108 11.00000 0.05 3.02
Q5 1 0.4379 0.0900 0.8950 11.00000 0.05 1.52
Q6 1 -0.1508 0.1184 0.8452 11.00000 0.05 1.52
Q7 1 -0.0433 0.2739 1.0345 11.00000 0.05 1.23
Q8 1 0.3247 -0.1452 0.8020 11.00000 0.05 1.23
Q9 1 -0.0439 0.3555 0.9377 11.00000 0.05 1.19
Q10 1 0.3920 0.3194 0.5872 11.00000 0.05 1.11
Q11 1 0.3249 -0.0589 0.7046 11.00000 0.05 1.05
Q12 1 0.8902 0.8855 0.1540 11.00000 0.05 1.04
Q13 1 0.4029 0.6589 0.5859 11.00000 0.05 1.01
Q14 1 0.7768 0.7737 0.0136 11.00000 0.05 0.99
Q15 1 0.1946 0.1594 0.9724 11.00000 0.05 0.98
Q16 1 1.0210 0.6461 0.0514 11.00000 0.05 0.98
Q17 1 0.0927 0.0440 0.7657 11.00000 0.05 0.95
Q18 1 0.8813 0.5480 0.1563 11.00000 0.05 0.94
Q19 1 -0.2555 0.1251 0.8443 11.00000 0.05 0.89
Q20 1 0.5393 0.0853 0.8951 11.00000 0.05 0.88
ShelXFile-21/tests/test_atoms.py 0000664 0000000 0000000 00000031020 14761331470 0017021 0 ustar 00root root 0000000 0000000 import unittest
from unittest import TestCase
from shelxfile.misc.misc import frac_to_cart
from shelxfile.shelx.shelx import Shelxfile
class TestAtoms(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/p21c.res')
@unittest.skip('I am usure about the values')
def test_u_eq_of_hydrogen_atom_in_single_afix(self):
h = self.shx.atoms.get_atom_by_name('H34')
self.assertEqual('C34', h.pivot.name)
self.assertEqual(0.02959929, round(h.Uiso, 8))
self.assertEqual(h.pivot.Uiso * 1.2, h.Uiso)
@unittest.skip('I am usure about the values')
def test_u_eq_of_hydrogen_atom_in_afix_137(self):
h1 = self.shx.atoms.get_atom_by_name('H36A')
h2 = self.shx.atoms.get_atom_by_name('H36B')
h3 = self.shx.atoms.get_atom_by_name('H36C')
self.assertEqual('C36', h1.pivot.name)
self.assertEqual('C36', h2.pivot.name)
self.assertEqual('C36', h2.pivot.name)
self.assertEqual(0.05123489, round(h1.Uiso, 8))
self.assertEqual(0.05123489, round(h2.Uiso, 8))
self.assertEqual(0.05123489, round(h3.Uiso, 8))
@unittest.skip('I am usure about the values')
def test_uiso_of_pivot_of_H36x(self):
c36 = self.shx.atoms.get_atom_by_name('C36')
self.assertEqual(None, c36.pivot)
self.assertEqual(0.03415659, round(c36.Uiso, 8))
self.assertEqual(0.03415659 * 1.5, 0.051234885)
def test_number(self):
self.assertEqual(148, self.shx.atoms.number)
def test_has_atom_al1(self):
self.assertEqual(True, self.shx.atoms.has_atom('Al1'))
def test_has_atom_al1_lower(self):
self.assertEqual(True, self.shx.atoms.has_atom('al1'))
def test_has_atom_H37A(self):
self.assertEqual(True, self.shx.atoms.has_atom('H37A'))
self.assertEqual(True, self.shx.atoms.has_atom('H37a_0'))
def test_has_atom_al1_0(self):
self.assertEqual(True, self.shx.atoms.has_atom('Al1_0'))
def test_has_atom_al2_0(self):
self.assertEqual(False, self.shx.atoms.has_atom('Al2_0'))
def test_get_atom_by_name(self):
self.assertEqual("Atom ID: 73", self.shx.atoms.get_atom_by_name('Al1').__repr__())
def test_get_all_atomcoordinates(self):
coordinate = {'O1_4': (0.074835, 0.238436, 0.402457), 'C1_4': (0.028576, 0.234542, 0.337234)}
self.assertEqual(coordinate['O1_4'], self.shx.atoms.get_all_atomcoordinates()['O1_4'])
self.assertEqual(coordinate['C1_4'], self.shx.atoms.get_all_atomcoordinates()['C1_4'])
def test_residues(self):
self.assertEqual([0, 1, 2, 3, 4], self.shx.atoms.residues)
def test_q_peaks(self):
self.assertEqual(['Atom ID: 328', 'Atom ID: 329', 'Atom ID: 330', 'Atom ID: 331', 'Atom ID: 332'],
[x.__repr__() for x in self.shx.atoms.q_peaks[:5]])
def test_distance(self):
self.assertEqual(2.154399, round(self.shx.atoms.distance('F1_2', 'F2_2'), 6))
def test_distance2(self):
self.assertEqual(1.332854, round(self.shx.atoms.distance('C2_2', 'F1_2'), 6))
def test_angle(self):
at1 = self.shx.atoms.get_atom_by_name('O1_4')
at2 = self.shx.atoms.get_atom_by_name('C1_4')
at3 = self.shx.atoms.get_atom_by_name('C2_4')
# The angle between the three atoms is ... degree:
self.assertEqual(109.688123, round(self.shx.atoms.angle(at1, at2, at3), 6))
def test_torsion_angle(self):
at1 = self.shx.atoms.get_atom_by_name('O1')
at2 = self.shx.atoms.get_atom_by_name('C1')
at3 = self.shx.atoms.get_atom_by_name('C2')
at4 = self.shx.atoms.get_atom_by_name('F1')
# The torsion angle between the four atoms is ... degree:
self.assertEqual(74.095731, round(self.shx.atoms.torsion_angle(at1, at2, at3, at4), 6))
# Thisis the other way round:
at4 = self.shx.atoms.get_atom_by_name('F2')
self.assertEqual(-44.467358, round(self.shx.atoms.torsion_angle(at1, at2, at3, at4), 6))
def test_atoms_in_class(self):
atoms = ['O1', 'C1', 'C2', 'F1', 'F2', 'F3', 'C3', 'F4', 'F5', 'F6', 'C4', 'F7', 'F8', 'F9']
self.assertEqual(atoms, self.shx.atoms.atoms_in_class('CCF3'))
def test_sfac_num(self):
at = self.shx.atoms.get_atom_by_name('C1_4')
self.assertEqual(1, at.sfac_num)
def test_element_c(self):
at = self.shx.atoms.get_atom_by_name('C1_4')
self.assertEqual('C', at.element)
def test_element_o(self):
at = self.shx.atoms.get_atom_by_name('C1_4')
at.element = 'O'
self.assertEqual('O', at.element)
self.assertEqual(3, at.sfac_num)
def test_new_element(self):
at = self.shx.atoms.get_atom_by_name('C1_4')
at.element = 'Na'
self.assertEqual('Na', at.element)
def test_new_element_sfacnum(self):
at = self.shx.atoms.get_atom_by_name('C1_4')
self.assertEqual('SFAC C H O F Al Ga', str(at.shx.sfac_table))
at.element = 'Na'
self.assertEqual(7, at.sfac_num)
def test_new_element_sfacnum_atom_line(self):
at = self.shx.atoms.get_atom_by_name('C1_4')
at.element = 'Na'
self.assertEqual(('C1 7 0.028576 0.234542 0.337234 -31.00000 0.02311 '
'0.03617 0.01096 -0.01000 0.00201 0.00356'), str(at))
def test_new_element_sfac_unit(self):
at = self.shx.atoms.get_atom_by_name('C1_4')
at.element = 'Na'
self.assertEqual('SFAC C H O F Al Ga Na', self.shx.sfac_table.__str__())
self.assertEqual('UNIT 1 2 3 4 5 6 1', self.shx.unit.__str__())
def test_an(self):
at = self.shx.atoms.get_atom_by_name('C1_4')
self.assertEqual(6, at.an)
def test_delete_show(self):
# We have an atom with ID = 40
at = self.shx.atoms.get_atom_by_id(40)
self.assertEqual('Atom ID: 40', at.__repr__())
def test_delete_show_list(self):
# Before and after atom 40 are 38 and 42
self.assertEqual(['Atom ID: 38', 'Atom ID: 40', 'Atom ID: 42'],
[x.__repr__() for x in self.shx.atoms.all_atoms[:3]])
def test_c1_4(self):
# The name of atom 40 is C1_4
self.assertEqual('C1_4', self.shx.atoms.get_atom_by_id(40).fullname)
def test_rename_c1_4(self):
# The name of atom 40 is C1_4
atom = self.shx.atoms.get_atom_by_id(40)
self.assertEqual('C1', atom.name)
atom.name = 'C99'
self.assertEqual('C99', atom.name)
self.assertEqual(('C99 1 0.028576 0.234542 0.337234 -31.00000 0.02311 '
'0.03617 0.01096 -0.01000 0.00201 0.00356'), atom.__str__())
def test_rename_fails(self):
# The name of atom 40 is C1_4
atom = self.shx.atoms.get_atom_by_id(40)
atom.name = 'C99_3'
# Atom name stays, because 'C99_3' is illegal.
self.assertEqual('C1', atom.name)
def test_delete_atom40(self):
# get atom 40
at = self.shx.atoms.get_atom_by_id(40)
# Now delete atom 40
at.delete()
# The resulting atoms list does not contain atom 40
new_atoms = ['Atom ID: 38', 'Atom ID: 41', 'Atom ID: 43']
self.assertEqual(new_atoms, [x.__repr__() for x in self.shx.atoms.all_atoms[:3]])
def test_delete2(self):
self.shx.atoms.get_atom_by_id(40).delete()
self.assertEqual(None, self.shx.atoms.get_atom_by_id(40))
def test_delete3(self):
self.shx.atoms.get_atom_by_id(40).delete()
self.assertEqual(None, self.shx.atoms.get_atom_by_name('C1_4'))
def test_equal(self):
self.assertEqual(True, self.shx.atoms.get_atom_by_id(40) == self.shx.atoms.get_atom_by_name('C1_4'))
def test_find_atoms_around(self):
at = self.shx.atoms.get_atom_by_name('C1_4')
found = [x.__repr__() for x in at.find_atoms_around(dist=2, only_part=2)]
shouldfind = ['Atom ID: 38', 'Atom ID: 42', 'Atom ID: 50', 'Atom ID: 58']
self.assertEqual(shouldfind, found)
def test_get_coordinates(self):
c = self.shx.atoms.get_atom_by_name('C1_4').cart_coords
self.assertEqual([-0.19777464582151, 4.902748697, 6.89776640065678], [round(x, 14) for x in c])
def test_to_isotropic(self):
# We have regular u values of atom 40
self.assertEqual([0.02311, 0.03617, 0.01096, -0.01, 0.00201, 0.00356], self.shx.atoms.get_atom_by_id(40).uvals)
# We make them isotropic
self.shx.atoms.get_atom_by_id(40).to_isotropic()
# And the result is only one atomic u value:
self.assertEqual([0.04, 0.0, 0.0, 0.0, 0.0, 0.0], self.shx.atoms.get_atom_by_id(40).uvals)
def test_cart_coords(self):
self.assertEqual([-0.19777464582151, 4.902748697, 6.89776640065678],
[round(x, 14) for x in self.shx.atoms.get_atom_by_id(40).cart_coords])
def test_cartesian_from_method(self):
self.assertEqual(
[round(x, 13) for x in frac_to_cart(self.shx.atoms.get_atom_by_id(40).frac_coords, list(self.shx.cell))],
[round(x, 13) for x in self.shx.atoms.get_atom_by_id(40).cart_coords])
def test_frac_coords(self):
self.assertEqual((0.028576, 0.234542, 0.337234), self.shx.atoms.get_atom_by_id(40).frac_coords)
def test_frac_x(self):
self.assertEqual(0.028576, self.shx.atoms.get_atom_by_id(40).x)
def test_cart_x(self):
self.assertEqual(-0.1977746458, round(self.shx.atoms.get_atom_by_id(40).xc, 10))
def test_radius(self):
self.assertEqual(0.77, self.shx.atoms.get_atom_by_id(40).radius)
def test_resinum(self):
self.assertEqual(4, self.shx.atoms.get_atom_by_id(40).resinum)
def test_resiclass(self):
self.assertEqual('CCF3', self.shx.atoms.get_atom_by_id(40).resiclass)
def test_fullname(self):
self.assertEqual('C1_4', self.shx.atoms.get_atom_by_id(40).fullname)
def test_part(self):
self.assertEqual('PART 2 -31', self.shx.atoms.get_atom_by_id(40).part.__repr__())
def test_part_number(self):
self.assertEqual(2, self.shx.atoms.get_atom_by_id(40).part.n)
def test_part_occupancy(self):
self.assertEqual(0.44236, self.shx.atoms.get_atom_by_id(40).occupancy)
def test_part_sof(self):
self.assertEqual(-31.0, self.shx.atoms.get_atom_by_id(40).part.sof)
def test_get_pivot_atom(self):
self.assertEqual('C34', self.shx.atoms.all_atoms[45].pivot.name)
def test_get_pivot_atom_of_fluorine(self):
# This atom should not have a pivot atom, because it is heavy and not in an AFIX:
self.assertEqual('F2', self.shx.atoms.all_atoms[4].name)
self.assertEqual(None, self.shx.atoms.all_atoms[4].pivot)
def test_hydrogen_atoms(self):
self.assertEqual('[Atom ID: 134, Atom ID: 141, Atom ID: 148]', str(self.shx.atoms.hydrogen_atoms[:3]))
def test_riding_atoms(self):
self.assertEqual('[Atom ID: 134, Atom ID: 141, Atom ID: 148]', str(self.shx.atoms.riding_atoms[:3]))
class TestRidingAtoms(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/sad-final.res')
def test_hydrogen_atoms(self):
# Returns the list of hydrogen atoms, regardless of their model
self.assertEqual('[Atom ID: 71, Atom ID: 75, Atom ID: 76]', str(self.shx.atoms.hydrogen_atoms[3:6]))
def test_riding_atoms(self):
# Returns only riding atoms, therefore different IDs than above
self.assertEqual('[Atom ID: 75, Atom ID: 76, Atom ID: 77]', str(self.shx.atoms.riding_atoms[3:6]))
def test_number_of_anisotropic_atoms(self):
self.assertEqual(79, self.shx.atoms.n_anisotropic_atoms)
def test_number_of_isotropic_atoms(self):
self.assertEqual(49, self.shx.atoms.n_isotropic_atoms)
def test_number_of_hydrogen_atoms(self):
self.assertEqual(49, self.shx.atoms.n_hydrogen_atoms)
def test_number_of_anisotropic_hydrogen_atoms(self):
self.assertEqual(0, self.shx.atoms.n_anisotropic_hydrogen_atoms)
def test_number_of_hydrogen_adtoms_with_constrained_u_values(self):
self.assertEqual(49, self.shx.atoms.n_hydrogen_atoms_with_constr_u_val)
class TestUisoOfFreeRefine(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/2240189.res')
def test_free_refined_hydrogen(self):
h1a = self.shx.atoms.get_atom_by_name('H1A')
# TODO: I am usure about the values:
# self.assertEqual(0.04654, h1a.Uiso)
# self.assertEqual([0.04654, 0.0, 0.0, 0.0, 0.0, 0.0], h1a.uvals)
self.assertEqual("O3'", h1a.pivot.name)
ShelXFile-21/tests/test_cards.py 0000664 0000000 0000000 00000022155 14761331470 0017003 0 ustar 00root root 0000000 0000000 from pathlib import Path
from unittest import TestCase
from shelxfile.refine.refine import ShelxlRefine
from shelxfile.shelx.cards import RESI, ANIS, ABIN, SADI, DFIX, AFIX, PART
from shelxfile.shelx.shelx import Shelxfile
class TestCELL(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/p21c.res')
def test_volume(self):
self.assertEqual(4493.0474, round(self.shx.cell.volume, 4))
class TestRESI(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/p21c.res')
def test_get_resi_1_tol(self):
r = RESI(None, 'RESI 1 TOL'.split())
self.assertEqual(('TOL', 1, None, None), (r.residue_class, r.residue_number, r.chain_id, r.alias))
def test_tol_1(self):
r = RESI(None, 'RESI TOL 1'.split())
self.assertEqual(('TOL', 1, None, None), (r.residue_class, r.residue_number, r.chain_id, r.alias))
def test_resi_chainid_tol(self):
r = RESI(None, 'RESI A:100 TOL'.split())
self.assertEqual(('TOL', 100, 'A', None), (r.residue_class, r.residue_number, r.chain_id, r.alias))
def test_resi__negative_chain_tol(self):
r = RESI(None, 'RESI -10 TOL'.split())
self.assertEqual(('TOL', -10, None, None), (r.residue_class, r.residue_number, r.chain_id, r.alias))
def test_resi_b_chain_tol(self):
r = RESI(None, 'RESI b:-10 TOL'.split())
self.assertEqual(('TOL', -10, 'b', None), (r.residue_class, r.residue_number, r.chain_id, r.alias))
class TestFMAP(TestCase):
def test_fmap_number(self):
shx = Shelxfile()
shx.read_file('tests/resources/p21c.res')
self.assertEqual(2.0, shx.fmap.code)
class TestACTA(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/p21c.res')
self.ref = ShelxlRefine(self.shx, Path('./tests/resources/p21c.res'))
def test_acta(self):
self.assertEqual('ACTA 45', self.shx._reslist[12].__repr__())
self.assertEqual('ACTA 45', self.shx.acta.__repr__())
def test_remove_acta(self):
self.ref.remove_acta_card(self.shx.acta)
self.assertEqual('SIZE 0.12 0.23 0.33', self.shx._reslist[12].__repr__())
def test_restore_acta(self):
self.ref.remove_acta_card(self.shx.acta)
self.ref.restore_acta_card()
self.assertEqual(8, self.shx.index_of(self.shx.acta))
self.assertEqual(
['UNIT 1 2 3 4 5 6', 'ACTA 45', 'LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!!'],
[str(x) for x in self.shx._reslist[7:10]])
class TestPART(TestCase):
def setUp(self) -> None:
self.shx = None
def test_part_n(self):
"""Test the result from PART.as_symbol"""
self.assertEqual(PART(self.shx, ['PART', '1']).n, 1)
self.assertEqual(PART(self.shx, ['PART', '-1']).n, -1)
def test_part_resiclass(self):
self.assertEqual(21.0, PART(self.shx, ['PART', '9', '21']).sof)
self.assertEqual(9, PART(self.shx, ['PART', '9', '21']).n)
self.assertEqual(-21.0, PART(self.shx, ['PART', '9', '-21']).sof)
def test_part_sof(self):
self.assertEqual(11.0, PART(self.shx, ['PART', '-2']).sof)
class TestLSCycles(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile(debug=True)
self.shx.read_file('tests/resources/p21c.res')
self.ref = ShelxlRefine(self.shx, Path('./resources/p21c.res'))
def test_set_refine_cycles(self):
self.shx.cycles.set_refine_cycles(44)
self.assertEqual('L.S. 44', self.shx._reslist[self.shx.cycles.index].__repr__())
class TestSFACTable(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile(debug=True)
self.shx.read_file('tests/resources/p21c.res')
def test_sfac_table(self):
self.assertEqual('SFAC C H O F Al Ga', str(self.shx.sfac_table))
def test_unit_table(self):
self.assertEqual('UNIT 1 2 3 4 5 6', str(self.shx.unit))
def test_sfac_add_element(self):
self.shx.sfac_table.add_element('Au')
self.assertEqual('SFAC C H O F Al Ga Au', str(self.shx.sfac_table))
def test_unit_add_element(self):
self.shx.sfac_table.add_element('Au')
self.assertEqual('UNIT 1 2 3 4 5 6 1', self.shx.unit.__repr__())
def test_unit_add_element_string_repr(self):
self.shx.sfac_table.add_element('Au')
self.assertEqual('UNIT 1 2 3 4 5 6 1', str(self.shx.unit))
class TestWGHT(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/p21c.res')
def test_wght(self):
self.assertEqual('WGHT 0.049 0.0', self.shx.wght.__repr__())
def test_wght_differene(self):
self.assertEqual([0.0, 0.0], self.shx.wght.difference())
def test_wght_set(self):
self.shx.wght.set('WGHT 0.1 99')
self.assertEqual('WGHT 0.1 99.0', str(self.shx.wght))
self.assertEqual(0.1, self.shx.wght.a)
self.assertEqual(99.0, self.shx.wght.b)
class TestANIS(TestCase):
def test_anis_n(self):
a = ANIS(Shelxfile(), 'ANIS 12'.split())
self.assertEqual([], a.atoms)
self.assertEqual(12, a.n)
def test_anis_atoms(self):
a = ANIS(Shelxfile(), 'ANIS C12 C23 Al3a'.split())
self.assertEqual(['C12', 'C23', 'Al3a'], a.atoms)
self.assertEqual(False, hasattr(a, 'n'))
class TestABIN(TestCase):
def test_abin(self):
a = ABIN(Shelxfile(), 'ABIN 1.234 4'.split())
self.assertEqual(1.234, a.n1)
self.assertEqual(4, a.n2)
class TestSADI(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/I-43d.res')
def test_sadi_normal(self):
a = SADI(self.shx, 'SADI C1 C2 C2 C3 C3 C4'.split())
self.assertEqual(['C1', 'C2', 'C2', 'C3', 'C3', 'C4'], a.atoms)
self.assertEqual('', a.residue_class)
self.assertEqual([0], a.residue_number)
def test_sadi_normal_with_resinum(self):
a = SADI(self.shx, 'SADI_1 C1 C2 C2 C3 C3 C4'.split())
self.assertEqual(['C1', 'C2', 'C2', 'C3', 'C3', 'C4'], a.atoms)
self.assertEqual('', a.residue_class)
self.assertEqual([1], a.residue_number)
def test_sadi_normal_with_resinum_on_atoms(self):
a = SADI(self.shx, 'SADI C1_1 C2_1 C2_2 C3_2 C3_2 C4_2'.split())
self.assertEqual(['C1_1', 'C2_1', 'C2_2', 'C3_2', 'C3_2', 'C4_2'], a.atoms)
self.assertEqual('', a.residue_class)
self.assertEqual([0], a.residue_number)
def test_sadi_normal_with_name(self):
a = SADI(self.shx, 'SADI_CCF3 C1 C2 C2 C3 C3 C4'.split())
self.assertEqual(['C1', 'C2', 'C2', 'C3', 'C3', 'C4'], a.atoms)
def test_sadi_with_name_2(self):
a = SADI(self.shx, 'SADI_CCF3 C1 C2 C2 C3 C3 C4'.split())
self.assertEqual('CCF3', a.residue_class)
self.assertEqual([0], a.residue_number)
def test_sadi_with_name_3(self):
a = SADI(self.shx, 'SADI_CCF3 C1 C2 C2 C3 C3 C4'.split())
self.assertEqual(0.02, a.s)
def test_sadi_with_name_4(self):
a = SADI(self.shx, 'SADI_CCF3 0.001 C1 C2 C2 C3 C3 C4'.split())
self.assertEqual(0.001, a.s)
class TestwithDEFS(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/p21c.res')
def test_sadi_with_s(self):
a = SADI(self.shx, 'SADI_CCF3 0.001 C1 C2 C2 C3 C3 C4'.split())
self.assertEqual(0.001, a.s)
def test_sadi_without_s(self):
a = SADI(self.shx, 'SADI C1 C2 C2 C3 C3 C4'.split())
self.assertEqual(0.0234, a.s)
def test_DFIX_without_s(self):
a = DFIX(self.shx, 'DFIX 1.45 C1 C2 C2 C3 C3 C4'.split())
self.assertEqual(1.45, a.d)
self.assertEqual(0.0234, a.s)
self.assertEqual(0.0234, self.shx.defs.sd)
def test_DFIX_with_s(self):
a = DFIX(self.shx, 'DFIX 1.45 0.022 C1 C2 C2 C3 C3 C4'.split())
self.assertEqual(1.45, a.d)
self.assertEqual(0.022, a.s)
class TestPLAN(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/p21c.res')
def test_plan__repr__(self):
self.assertEqual('PLAN 20', self.shx.plan.__repr__())
def test_set_plan_value(self):
self.shx.plan.set('PLAN 23')
self.assertEqual('PLAN 23', self.shx.plan.__repr__())
def test_set_plan_all_values(self):
self.shx.plan.set('PLAN 23 1.34 1.1')
self.assertEqual('PLAN 23 1.34 1.1', self.shx.plan.__repr__())
class TestAFIX(TestCase):
def test_afix_n(self):
a = AFIX(Shelxfile(), 'AFIX 33'.split())
self.assertEqual(33, a.mn)
self.assertEqual(None, a.d)
self.assertEqual(10.08, a.U)
self.assertEqual(11.0, a.sof)
self.assertEqual(True, a.__bool__())
def test_afix_zero(self):
a = AFIX(Shelxfile(), 'AFIX 0'.split())
self.assertEqual(0, a.mn)
self.assertEqual(False, a.__bool__())
def test_afix_empty(self):
a = AFIX(Shelxfile(), 'AFIX'.split())
self.assertEqual(None, a.mn)
self.assertEqual(False, a.__bool__())
ShelXFile-21/tests/test_dsrmath.py 0000664 0000000 0000000 00000031527 14761331470 0017354 0 ustar 00root root 0000000 0000000 from unittest import TestCase
from shelxfile.misc.dsrmath import vol_unitcell, distance, dice_coefficient, levenshtein, dice_coefficient2, \
SymmetryElement, Matrix, Array, mean, median, std_dev, nalimov_test, id_generator, atomic_distance, \
almost_equal
from shelxfile.misc.misc import flatten, frac_to_cart, cart_to_frac, determinante, subtract_vect
from shelxfile.shelx.shelx import Shelxfile
class Testdsrmath(TestCase):
def test_vol_unitcell(self):
volume = vol_unitcell(2, 2, 2, 90, 90, 90)
self.assertEqual(8.0, volume)
def test_distance_1(self):
d = distance(1, 1, 1, 2, 2, 2, 4)
self.assertEqual(1.7321, d)
def test_distance_2(self):
d = distance(1, 0, 0, 2, 0, 0, 4)
self.assertEqual(1.0, d)
def test_levenshtein(self):
l = levenshtein('hallo', 'holla')
self.assertEqual(2, l)
def test_dice(self):
d = dice_coefficient('hallo', 'holla')
self.assertEqual(0.25, d)
def test_dice2(self):
self.assertEqual(0.75, dice_coefficient2('hallo', 'holla'))
def test_dice3(self):
self.assertEqual(0.6, dice_coefficient2('Banze', 'Benzene'))
def test_dice4(self):
self.assertEqual(0.333333, dice_coefficient2('halo', 'Haaallo'))
def test_dice5(self):
self.assertEqual(0.2, dice_coefficient2('hallo', 'Haaallo'))
def test_dice6(self):
self.assertEqual(0.0, dice_coefficient2('hallo', 'Hallo'))
def test_dice_7(self):
self.assertEqual(1.0, dice_coefficient2('aaa', 'BBBBB'))
def test_dice_8(self):
self.assertEqual(1.0, dice_coefficient2('', ''))
def test_subtract_vect(self):
self.assertEqual((-2, 0, 1), subtract_vect([1, 2, 3], [3, 2, 2]))
class TestSymmetryElement(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile(debug=True)
self.shx.read_file('tests/resources/p21c.res')
def test_to_shelxl(self):
self.assertEqual('[+X, +Y, +Z, -X, -Y, -Z, -X, 0.5+Y, 0.5-Z, +X, -0.5-Y, -0.5+Z]',
self.shx.symmcards._symmcards.__repr__())
def test_repr(self):
self.assertEqual(SymmetryElement(['-X', '-Y', '-Z']), self.shx.symmcards[1])
def test_string(self):
self.assertEqual("|-1 0 0| | 0.0|\n"
"| 0 1 0| + | 0.5|\n"
"| 0 0 -1| | 0.5|\n", self.shx.symmcards[2].__str__())
def test_equals_false(self):
self.assertEqual(False, self.shx.symmcards[0] == self.shx.symmcards[1])
def test_equals_True(self):
self.assertEqual(True, self.shx.symmcards[1] == self.shx.symmcards[1])
def test_s12_equals(self):
s1 = SymmetryElement(['0.5', '0.5', '0.5'])
s2 = SymmetryElement(['0.5', '0.5', '0.5'])
self.assertEqual(True, s1 == s2)
def test_s12_equals2(self):
s1 = SymmetryElement(['1.5', '1.5', '1.5'])
s2 = SymmetryElement(['0.5', '0.5', '0.5'])
self.assertEqual(True, s1 == s2)
def test_s34_not_equals(self):
s3 = SymmetryElement(['1', '0.5', '0.5'])
s4 = SymmetryElement(['0.5', '0.5', '0.5'])
self.assertEqual(False, s3 == s4)
class TestMatrix(TestCase):
def test_det(self):
m1 = Matrix([[2, 0, 0], [0, 2, 0], [0, 0, 2]])
self.assertEqual(8, m1.det)
def test_norm(self):
m = Matrix([[-4, -3, -2],[-1, 0, 1],[ 2, 3, 4]])
self.assertEqual(7.745966692414834, m.frobenius_norm())
self.assertEqual(7.745966692414834, m.norm)
def test_zero(self):
self.assertEqual("| 0.0000 0.0000 0.0000|\n"
"| 0.0000 0.0000 0.0000|\n"
"| 0.0000 0.0000 0.0000|\n"
"| 0.0000 0.0000 0.0000|\n"
"| 0.0000 0.0000 0.0000|\n", Matrix.zero(5, 3).__repr__())
def test_equal(self):
m1 = Matrix([(1., 2., 3.), (1., 2., 3.), (1., 2., 3.)])
m2 = Matrix([(1, 2, 3), (1, 2, 3), (1, 2, 3)])
self.assertEqual(True, m1 == m2)
def test_equal2(self):
m1 = Matrix([(1, 2, 3), (1, 2, 3), (1, 2, 3)])
m2 = Matrix([(1, 2, 3), (3, 2, 3), (1, 2, 3)])
self.assertEqual(False, m1 == m2)
def test_subtract_matrix_from_matrix(self):
self.assertEqual([[2, 0, -2], [2, 0, -2], [2, 0, 0]],
Matrix([[3, 2, 1], [3, 2, 1], [3, 2, 3]]) - Matrix([[1, 2, 3], [1, 2, 3], [1, 2, 3]]))
def test_transposed(self):
m = Matrix([[1, 2, 3], [1, 2, 3], [1, 2, 3]])
self.assertEqual([(1, 1, 1), (2, 2, 2), (3, 3, 3)], m.transposed.values)
def test_transpose_alt(self):
m = Matrix([[1, 2, 3], [1, 2, 3], [1, 2, 3]])
self.assertEqual([[1, 1, 1], [2, 2, 2], [3, 3, 3]], m.transposed_alt.values)
def test_cholesky(self):
m = Matrix([[25, 15, -5], [15, 18, 0], [-5, 0, 11]])
self.assertEqual(
"| 5.0000 0.0000 0.0000|\n"
"| 3.0000 3.0000 0.0000|\n"
"|-1.0000 1.0000 3.0000|\n", m.cholesky().__repr__())
def test_inversed(self):
self.assertEqual("|-0.8125 0.1250 0.1875|\n"
"| 0.1250 -0.2500 0.1250|\n"
"| 0.5208 0.1250 -0.1458|\n",
Matrix([[1, 2, 3], [4, 1, 6], [7, 8, 9]]).inversed.__repr__())
def test_foo(self):
m = Matrix([[1, 2, 300], [4.1, 4.2, 4.3], [5, 6, 7]])
x = m + m
self.assertEqual("| 2.0000 4.0000 600.0000|\n"
"| 8.2000 8.4000 8.6000|\n"
"|10.0000 12.0000 14.0000|\n", x.__repr__())
m *= 3
self.assertEqual("| 3.0000 6.0000 900.0000|\n"
"|12.3000 12.6000 12.9000|\n"
"|15.0000 18.0000 21.0000|\n", m.__repr__())
def test_getitem(self):
m = Matrix([[2., 2., 3.], [1., 2.2, 3.], [1., 2., 3.]])
self.assertEqual(2.2, m[1, 1])
self.assertEqual(2.2, m[1][1])
def test_matrix_add_matrix(self):
m1 = Matrix([[1, 1, 1], [1, 1, 1], [1, 1, 1]])
m2 = Matrix([[1, 1, 1], [1, 1, 1], [1, 1, 1]])
t1 = m1 + m2
self.assertEqual(
"| 2.0000 2.0000 2.0000|\n"
"| 2.0000 2.0000 2.0000|\n"
"| 2.0000 2.0000 2.0000|\n", t1.__repr__())
t2 = m1 + 0.5
self.assertEqual(
"| 1.5000 1.5000 1.5000|\n"
"| 1.5000 1.5000 1.5000|\n"
"| 1.5000 1.5000 1.5000|\n", t2.__repr__())
def test_matrix_multiply1(self):
m = Matrix([[1, 1, 1], [1, 1, 1], [1, 1, 1]]) * 2
self.assertEqual("| 2.0000 2.0000 2.0000|\n"
"| 2.0000 2.0000 2.0000|\n"
"| 2.0000 2.0000 2.0000|\n", m.__repr__())
def test_matrix_multiply2(self):
m = Matrix([[1, 1, 1], [1, 1, 1], [1, 1, 1]])
m2 = Matrix([[2, 2, 2], [0.5, 0.5, 0.5], [2, 2, 1]])
x = m * m2
self.assertEqual("| 6.0000 1.5000 5.0000|\n"
"| 6.0000 1.5000 5.0000|\n"
"| 6.0000 1.5000 5.0000|\n", x.__repr__())
self.assertEqual("| 1.0000 1.0000 1.0000|\n"
"| 1.0000 1.0000 1.0000|\n"
"| 1.0000 1.0000 1.0000|\n", m.__repr__())
def test_matrix_multiply_array(self):
m = Matrix([[1, 1, 1], [1, 1, 1], [1, 1, 1]])
self.assertEqual(Array([6, 6, 6]), m * Array([2, 2, 2]))
def test_matrix_multiply4(self):
m = Matrix([(0, 1, 0), (-1, -1, 0), (0, 0, 1)])
self.assertEqual(Array([-0.666667, -0.333334, 0.45191]), Array([0.333333, 0.666667, 0.45191]) * m)
class TestArray(TestCase):
def test_add_array_to_array_inplace(self):
a = Array([1, 2, 3, 4.1])
a += a
self.assertEqual(Array([2, 4, 6, 8.2]), a)
def test_add_constant_to_array(self):
a = Array([1, 2, 3, 4.1])
self.assertEqual(Array([5, 6, 7, 8.1]), a + 4)
def test_add_array_to_array(self):
a = Array([1, 2, 3, 4.1])
self.assertEqual(Array([2, 4, 6, 8.2]), a + a)
def test_getitem(self):
a = Array([2, 4, 6, 8.2])
self.assertEqual(4, a[1])
def test_get_item(self):
self.assertEqual(2, Array([1, 2, 3])[1])
def test_multiply_constant_inplace(self):
a = Array([1, 2, 3, 4.1])
a *= 3
self.assertEqual(Array([3, 6, 9, 12.299999999999999]), a)
def test_dot_multiply(self):
a = Array([1, 2, 3, 4.1])
self.assertEqual(30.81, a.dot(a))
def test_multiply_array_with_array(self):
a = Array([1, 2, 3, 4.1])
self.assertEqual(30.81, a * a)
def test_norm(self):
a = Array([1, 2, 3, 4])
self.assertEqual(30, a.norm())
def test_normalized(self):
a = Array([2, 2, 1])
self.assertEqual(3.0, a.normalized())
def test_zero(self):
self.assertEqual(Array([0.0, 0.0, 0.0, 0.0, 0.0]), Array.zero(5))
def test_floor(self):
self.assertEqual(Array([3, 2, 0]), Array([3.634, 2, 0.345]).floor)
def test_cross(self):
a = Array([1, 2, 3])
b = Array([-7, 8, 9])
self.assertEqual(Array([-6, -30, 22]), a.cross(b))
def test_angle(self):
a = Array([1, 0, 1])
b = Array([1, 0, 0])
self.assertEqual(45.0, a.angle(b))
def test_angle_2(self):
va = Array([0.03562, 0.14298, 0.24008]) - Array([0.04402, 0.16614, 0.22275])
vb = Array([0.07078, 0.17382, 0.22106]) - Array([0.04402, 0.16614, 0.22275])
self.assertEqual(120.9401, round(va.angle(vb), 4))
def test_add(self):
a = Array([1, 2, 3])
b = Array([1, 1, 1])
self.assertEqual(Array([2, 3, 4]), a + b)
def test_setitem(self):
a = Array([0, 0, 0])
a[1] = 5
self.assertEqual(Array([0, 5, 0]), a)
def test_multiply(self):
a1 = Array([1, 2, 3])
a2 = Array([1, 2, 3])
self.assertEqual(14, a1 * a2)
def test_subtract(self):
a = Array([1, 2, 3])
b = Array([1, 1, 1])
self.assertEqual(Array([0, 1, 2]), a - b)
self.assertEqual(Array([0, -1, -2]), b - a)
def test_equality(self):
a1 = Array([1, 2, 3, 4])
a2 = Array([1, 2, 3.0, 4.0])
self.assertEqual(True, a1 == a2)
def test_equality_false(self):
a1 = Array([1, 2, 3, 4])
a2 = Array([2, 2, 3.0, 4.0])
self.assertEqual(False, a1 == a2)
class TestMisc(TestCase):
def test_mean(self):
self.assertEqual(2.5, mean([1, 2, 3, 4, 1, 2, 3, 4]))
def test_median1(self):
self.assertEqual(2, median([2]))
def test_median2(self):
self.assertEqual(2.5, median([1, 2, 3, 4, 1, 2, 3, 4, 1, 2, 3, 4]))
def test_median3(self):
self.assertEqual(3, median([1, 2, 3, 4, 1, 2, 3, 4, 1, 2, 3, 4.1, 1000000]))
def test_median4(self):
with self.assertRaises(ValueError):
median([])
def test_std_dev1(self):
l1 = [1.334, 1.322, 1.345, 1.451, 1.000, 1.434, 1.321, 1.322]
self.assertEqual(0.13797871, round(std_dev(l1), 8))
def test_std_dev2(self):
l2 = [1.234, 1.222, 1.345, 1.451, 2.500, 1.234, 1.321, 1.222]
self.assertEqual(0.43536797, round(std_dev(l2), 8))
def test_std_dev3(self):
l1 = [1.334, 1.322, 1.345, 1.451, 1.000, 1.434, 1.321, 1.322]
self.assertEqual(1.328, median(l1))
self.assertEqual(1.316125, mean(l1))
def test_nalimov_test(self):
data = [1.120, 1.234, 1.224, 1.469, 1.145, 1.222, 1.123, 1.223, 1.2654, 1.221, 1.215]
self.assertEqual([3], nalimov_test(data))
def test_flatten_list(self):
self.assertEqual(['wer', 234, 'brdt5', 'dfg', 21, 34, 5, 'fhg', 4],
flatten([['wer', 234, 'brdt5'], ['dfg'], [[21, 34, 5], ['fhg', 4]]]))
def test_id_generator(self):
self.assertEqual('a', id_generator(1, 'a'))
def test_atomic_distance(self):
cell = [10.5086, 20.9035, 20.5072, 90, 94.13, 90]
coord1 = [-0.186843, 0.282708, 0.526803]
coord2 = [-0.155278, 0.264593, 0.600644]
self.assertEqual(1.5729229943265979, atomic_distance(coord1, coord2, cell))
def test_determinante(self):
m1 = [[2, 0, 0], [0, 2, 0], [0, 0, 2]]
self.assertEqual(8, determinante(m1))
def test_almost_equal(self):
self.assertEqual(True, almost_equal(1.0001, 1.0005))
self.assertEqual(False, almost_equal(1.1, 1.0005))
self.assertEqual(False, almost_equal(2, 1))
def test_fractional_to_cartesian(self):
cell = [10.5086, 20.9035, 20.5072, 90, 94.13, 90]
coord1 = [-0.186843, 0.282708, 0.526803]
self.assertEqual([-2.741505423999065, 5.909586678000002, 10.775200700893734], frac_to_cart(coord1, cell))
def test_cart_to_frac(self):
cell = [10.5086, 20.9035, 20.5072, 90, 94.13, 90]
coords = [-2.74150542399906, 5.909586678, 10.7752007008937]
self.assertEqual((-0.1868429999999998, 0.28270799999999996, 0.5268029999999984), cart_to_frac(coords, cell))
ShelXFile-21/tests/test_dsrmath_ortho.py 0000664 0000000 0000000 00000002255 14761331470 0020563 0 ustar 00root root 0000000 0000000 from unittest import TestCase
from shelxfile import Shelxfile
from shelxfile.misc.dsrmath import Array
class TestOrthogonalMatrix(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile(debug=True)
self.shx.read_file('tests/resources/jkd77.res')
def test_frac_to_cart(self):
self.assertListEqual(list(self.shx.atoms.all_atoms[2].cart_coords),
list(self.shx.cell.o * Array(self.shx.atoms.all_atoms[2].frac_coords)))
def test_cart_to_frac(self):
self.assertListEqual(list(self.shx.atoms.all_atoms[2].frac_coords),
[round(x, 8) for x in
self.shx.cell.o.m.inversed * Array(self.shx.atoms.all_atoms[2].cart_coords)])
def test_frac_to_cart_all(self):
for atom in self.shx.atoms.all_atoms:
self.assertListEqual(list(atom.cart_coords), list(self.shx.cell.o * Array(atom.frac_coords)))
def test_cart_to_frac_all(self):
for atom in self.shx.atoms.all_atoms:
self.assertListEqual(list(atom.frac_coords),
[round(x, 9) for x in list(self.shx.cell.o.m.inversed * Array(atom.cart_coords))])
ShelXFile-21/tests/test_elements.py 0000664 0000000 0000000 00000002662 14761331470 0017524 0 ustar 00root root 0000000 0000000 from unittest import TestCase
from shelxfile.misc.elements import get_radius, get_radius_from_element, get_atomic_number, get_element, get_atomlabel
class TestElements(TestCase):
def test_get_radius_6(self):
self.assertEqual(0.77, get_radius(6))
def test_get_radius_7(self):
self.assertEqual(0.74, get_radius(7))
def test_get_radius_8(self):
self.assertEqual(0.71, get_radius(8))
def test_get_radius_1(self):
self.assertEqual(0.45, get_radius(1))
def test_get_radius_2(self):
self.assertEqual(0.45, get_radius(2))
def test_get_radius_3(self):
self.assertEqual(1.23, get_radius(3))
def test_get_radius_from_element_F(self):
self.assertEqual(0.72, get_radius_from_element('F'))
def test_get_radius_from_element_C(self):
self.assertEqual(0.77, get_radius_from_element('C'))
def test_get_radius_from_element_O(self):
self.assertEqual(0.73, get_radius_from_element('O'))
def test_get_radius_from_element_H(self):
self.assertEqual(0.45, get_radius_from_element('H'))
def test_get_radius_from_element_N(self):
self.assertEqual(0.75, get_radius_from_element('N'))
def test_get_atomic_number(self):
self.assertEqual(9, get_atomic_number('F'))
def test_get_element(self):
self.assertEqual('N', get_element(7))
def test_get_atomlabel(self):
self.assertEqual('C', get_atomlabel('C12'))
ShelXFile-21/tests/test_misc.py 0000664 0000000 0000000 00000005243 14761331470 0016641 0 ustar 00root root 0000000 0000000 from unittest import TestCase
from shelxfile.misc.misc import range_resolver, wrap_line, multiline_test, chunks, find_line, eigenvals
class Test(TestCase):
def test_range_resolver_1(self):
r = "C2 > C5".split()
atlist = 'C1 C2 C3 C4 C5'.split()
self.assertEqual(['C2', 'C3', 'C4', 'C5'], range_resolver(r, atlist))
def test_range_resolver_2(self):
r = "C2_2 > C5_2".split()
atlist = 'C1_1 C1_2 C2_2 C3_2 C4_2 C5_2'.split()
self.assertEqual(['C2_2', 'C3_2', 'C4_2', 'C5_2'], range_resolver(r, atlist))
def test_range_resolver_3(self):
r = "C2_1 > C5_1".split()
atlist = 'C1_1 C1_2 C2_2 C3_2 C4_2 C5_2'.split()
with self.assertRaises(ValueError):
range_resolver(r, atlist)
def test_wrap_line(self):
self.assertEqual('This is a really long line with over 79 characters. Shelxl wants it to be =\n wrapped.',
wrap_line(
"This is a really long line with over 79 characters. Shelxl wants it to be wrapped."))
def test_multiline_test1(self):
line = 'C1 1 0.278062 0.552051 0.832431 11.00000 0.02895 0.02285 ='
self.assertEqual(True, multiline_test(line))
def test_multiline_test2(self):
line = 'C1 1 0.278062 0.552051 0.832431 11.00000 0.05 '
self.assertEqual(False, multiline_test(line))
def test_chunks(self):
l = [1, 2, 3, 4, 5, 6, 7, 8, 9, 0, 'a', 'b', 'c', 'd', 'e', 'f']
self.assertEqual([[1, 2, 3, 4, 5], [6, 7, 8, 9, 0], ['a', 'b', 'c', 'd', 'e'], ['f']], chunks(l, 5))
self.assertEqual([[1], [2], [3], [4], [5], [6], [7], [8], [9], [0], ['a'], ['b'], ['c'], ['d'], ['e'], ['f']],
chunks(l, 1))
self.assertEqual([[1, 2, 3, 4, 5, 6, 7, 8, 9, 0, 'a', 'b', 'c', 'd', 'e', 'f']], chunks(l, 50))
class Testfind_line(TestCase):
def test_find_line_found_something(self):
inp = ['Hallo blub', 'foo bar blub', '123', '1 blub 2 3 4']
self.assertEqual(0, find_line(inp, '.*blub.*'))
def test_dont_find_something(self):
inp = [['foo'], ['bar']]
with self.assertRaises(TypeError) as e:
find_line(inp, '.*blub.*')
class TestEigenvalues(TestCase):
def test_eigenvalues_1(self):
# [0.08422976 0.15727835 0.20849189]
matrix = [
[0.1, 0.02, 0.03],
[0.02, 0.2, 0.01],
[0.03, 0.01, 0.15]
]
eigenvalues = eigenvals(matrix)
self.assertAlmostEqual(0.08422976, eigenvalues[0])
self.assertAlmostEqual(0.15727835, eigenvalues[1])
self.assertAlmostEqual(0.20849189, eigenvalues[2])
ShelXFile-21/tests/test_parse.py 0000664 0000000 0000000 00000001213 14761331470 0017011 0 ustar 00root root 0000000 0000000 import unittest
from shelxfile import Shelxfile
class ParseTestCase(unittest.TestCase):
def test_parse_hklf_after_uncloded_resi(self):
shx = Shelxfile(debug=True)
shx.read_file(r'tests/resources/unclosed_resi.res')
self.assertEqual('HKLF 4 1 1 0 0 0 1 0 0 0 1 1 0', shx.hklf.__repr__()) # add assertion here
def test_parse_only_isotropic_after_solution(self):
shx = Shelxfile(debug=True)
shx.read_file(r'tests/resources/p21c_a_only_isotropic.res')
self.assertEqual(146, len(shx.atoms))
self.assertEqual({}, shx.fvars.fvars_used())
if __name__ == '__main__':
unittest.main()
ShelXFile-21/tests/test_quatfit.py 0000664 0000000 0000000 00000003201 14761331470 0017353 0 ustar 00root root 0000000 0000000 from unittest import TestCase
from shelxfile.fit.quatfit import matrix_minus_vect, matrix_plus_vect, transpose, centroid
class Test(TestCase):
def test_matrix_minus_vect(self):
source = [[-0.01453, 1.6659, 0.10966], [-0.00146, 0.26814, 0.06351], [-0.27813, -0.21605, 1.52795]]
cent = [-0.09804, 0.57266333, 0.56704]
self.assertEqual([[0.08351, 1.09323667, -0.45738], [0.09658, -0.30452333000000004, -0.50353],
[-0.18008999999999997, -0.78871333, 0.9609099999999999]], matrix_minus_vect(source, cent))
self.assertEqual([[0, 0, 0], [1, 1, 1], [2, 2, 2]],
matrix_minus_vect([[1, 1, 1], [2, 2, 2], [3, 3, 3]], [1, 1, 1]))
def test_matrix_plus_vect(self):
source = [[-0.01453, 1.6659, 0.10966], [-0.00146, 0.26814, 0.06351], [-0.27813, -0.21605, 1.52795]]
cent = [-0.09804, 0.57266333, 0.56704]
self.assertEqual([[-0.11257, 2.23856333, 0.6767], [-0.0995, 0.84080333, 0.6305499999999999],
[-0.37617, 0.35661333000000006, 2.09499]], matrix_plus_vect(source, cent))
self.assertEqual([[2, 2, 2], [3, 3, 3], [4, 4, 4]],
matrix_plus_vect([[1, 1, 1], [2, 2, 2], [3, 3, 3]], [1, 1, 1]))
def test_transpose(self):
m = [[1, 2, 3], [1, 2, 3], [1, 2, 3]]
self.assertEqual([(1, 1, 1), (2, 2, 2), (3, 3, 3)], transpose(m))
def test_centroid(self):
self.assertEqual((-0.09804, 0.5726633333333333, 0.56704), centroid(
[[-1.45300e-02, 1.66590e+00, 1.09660e-01], [-1.46000e-03, 2.68140e-01, 6.35100e-02],
[-2.78130e-01, -2.16050e-01, 1.52795e+00]]))
ShelXFile-21/tests/test_refine.py 0000664 0000000 0000000 00000010263 14761331470 0017154 0 ustar 00root root 0000000 0000000 import shutil
import unittest
from pathlib import Path
from shutil import which
from unittest import TestCase
from shelxfile import Shelxfile
from shelxfile.refine.refine import get_xl_version_string, find_shelxl_exe
def clean_refine_files(basename='p21c'):
Path('{}.res'.format(basename)).unlink(missing_ok=True)
Path('{}.ins'.format(basename)).unlink(missing_ok=True)
Path('{}.lst'.format(basename)).unlink(missing_ok=True)
Path('{}.fcf'.format(basename)).unlink(missing_ok=True)
Path('{}.fcf6'.format(basename)).unlink(missing_ok=True)
Path('{}.cif'.format(basename)).unlink(missing_ok=True)
Path('{}.hkl'.format(basename)).unlink(missing_ok=True)
class TestRefine(TestCase):
def setUp(self) -> None:
if not find_shelxl_exe():
self.skipTest('SHELXL not found')
res = Path('tests/resources/complete_run/p21c.res')
shutil.copy(res, '.')
self.shx = Shelxfile(debug=True)
self.shx.read_file('./p21c.res')
def tearDown(self) -> None:
clean_refine_files('p21c')
def test_get_xl_version_string_with_no_path(self):
self.assertEqual('', get_xl_version_string(''))
def test_get_xl_version_string_with_real_path(self):
shx = which('shelxl') if which('shelxl') else which('xl')
self.assertTrue(get_xl_version_string(shx) in ('2019/2', '2018/3', '2019/1', '2019/3'))
def test_check_cycle_numbers(self):
self.assertEqual('L.S. 10', str(self.shx.cycles))
def test_set_cycle_numbers_directly(self):
self.shx.cycles.number = 3
self.assertEqual('L.S. 3', str(self.shx.cycles))
def test_set_cycle_numbers_by_set_function(self):
self.shx.cycles.set_refine_cycles(4)
self.assertEqual('L.S. 4', str(self.shx.cycles))
self.assertEqual('L.S. 4', self.shx._reslist[self.shx.cycles.index].__repr__())
def test_set_cycle_numbers_negative(self):
self.shx.cycles.set_refine_cycles(-1)
self.assertEqual('L.S. -1', str(self.shx.cycles))
def test_set_cycle_numbers_directly2(self):
self.shx.cycles.cycles = 3
self.assertEqual('L.S. 10', str(self.shx.cycles))
class TestRefineFinishedmodel(TestCase):
def setUp(self) -> None:
if not find_shelxl_exe():
self.skipTest('SHELXL not found')
res = Path('tests/resources/model_finished/p21c.res')
hkl = Path('tests/resources/model_finished/p21c.hkl')
shutil.copy(res, '.')
shutil.copy(hkl, '.')
self.shx = Shelxfile(debug=True)
self.shx.read_file('./p21c.res')
def tearDown(self) -> None:
clean_refine_files('p21c')
# pass
def test_refine_with_cycle_number_set_to_4_in_LScycles(self):
self.assertTrue('L.S. 10' in Path('p21c.res').read_text())
self.shx.cycles.set_refine_cycles(2)
self.shx.refine(backup_before=False)
txt = Path('p21c.res').read_text()
self.assertTrue('L.S. 2' in txt)
def test_refine_with_cycle_number_set_to_4_in_refine(self):
self.assertTrue('L.S. 10' in Path('p21c.res').read_text())
self.shx.refine(2, backup_before=False)
txt = Path('p21c.res').read_text()
self.assertTrue('L.S. 2' in txt)
def test_refine_with_ANIS_inserted_and_cycle_number_set_to_4_in_refine(self):
self.assertFalse('ANIS' in Path('p21c.res').read_text())
self.shx.insert_anis()
self.shx.refine(3, backup_before=False)
self.assertTrue('ANIS' in Path('p21c.ins').read_text())
self.assertFalse('ANIS' in Path('p21c.res').read_text())
def test_refine_with_ANIS_inserted_for_one_atom(self):
a = self.shx.atoms.get_atom_by_name('C1_3')
self.assertEqual(True, a.is_isotropic)
self.shx.insert_anis(atoms='C1_3')
self.shx.refine(1, backup_before=False)
a = self.shx.atoms.get_atom_by_name('C1_3')
self.assertEqual(False, a.is_isotropic)
def test_refine_with_cycle_number_set_to_0_in_refine(self):
self.assertTrue('L.S. 10' in Path('p21c.res').read_text())
self.refine = self.shx.refine(0, backup_before=False)
txt = Path('p21c.res').read_text()
self.assertTrue('L.S. 0' in txt)
if __name__ == '__main__':
print('foo')
ShelXFile-21/tests/test_restraints.py 0000664 0000000 0000000 00000007037 14761331470 0020107 0 ustar 00root root 0000000 0000000 import unittest
from shelxfile import Shelxfile
class TestRestraintsWarnings(unittest.TestCase):
def setUp(self) -> None:
self.maxDiff = None
self.shx = Shelxfile(debug=True)
def test_class_and_number_on_restr_and_atoms_but_wrong(self):
self.shx.read_file('tests/resources/restraint_tests/class_and_number_on_restr_and_atoms_but_wrong.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI_CCF3 N1 N2_3 C1_0 C2, line 13 ***',
'*** Atom list has no --> C2_1, N2_3 ***']
self.assertListEqual(expected, result)
def test_wildcard_on_atom_names(self):
self.shx.read_file('tests/resources/restraint_tests/wildcard_on_atom.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: DELU N4_* C7_*, line 15 ***',
'*** Atom list has no --> C7_1, N4_1 ***']
self.assertListEqual(expected, result)
def test_class_and_numbers(self):
self.shx.read_file('tests/resources/restraint_tests/class_and_numbers.res')
result = self.shx._assign_atoms_to_restraints()
expected = []
self.assertListEqual(expected, result)
def test_class_but_missing_atoms(self):
self.shx.read_file('tests/resources/restraint_tests/class_but_missing_atoms.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI_CCF3 N1 N2 C1 C2, line 13 ***',
'*** Atom list has no --> C1_1, C2_1 ***']
self.assertListEqual(expected, result)
def test_no_class_or_number(self):
self.shx.read_file('tests/resources/restraint_tests/no_class_or_number.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI N1 N2 C1 C2, line 13 ***',
'*** Atom list has no --> N1, N2 ***']
self.assertListEqual(expected, result)
def test_number_but_missing_atoms(self):
self.shx.read_file('tests/resources/restraint_tests/number_but_missing_atoms.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI_1 N1 N2 C1 C2, line 13 ***',
'*** Atom list has no --> C1_1, C2_1 ***']
self.assertListEqual(expected, result)
def test_number_on_restr_and_atoms(self):
self.shx.read_file('tests/resources/restraint_tests/number_on_restr_and_atoms.res')
result = self.shx._assign_atoms_to_restraints()
expected = []
self.assertListEqual(expected, result)
def test_number_on_restr_and_atoms_but_wrong(self):
self.shx.read_file('tests/resources/restraint_tests/number_on_restr_and_atoms_but_wrong.res')
result = self.shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI_2 N1 N2_3 C1_0 C2_0, line 13 ***',
'*** Atom list has no --> N1_2, N2_3 ***']
self.assertListEqual(expected, result)
self.assertEqual(expected, self.shx.restraint_errors)
def test_only_number_0_on_atoms(self):
shx = Shelxfile()
shx.read_file('tests/resources/restraint_tests/only_number_0_on_atoms.res')
result = shx._assign_atoms_to_restraints()
expected = ['*** Unknown atoms in restraint: SADI N1 N2 C1_0 C2_0, line 13 ***',
'*** Atom list has no --> N1, N2 ***']
self.assertListEqual(expected, result)
self.assertEqual(expected, shx.restraint_errors)
ShelXFile-21/tests/test_sdm.py 0000664 0000000 0000000 00000007255 14761331470 0016476 0 ustar 00root root 0000000 0000000 import unittest
from contextlib import suppress
from pathlib import Path
from unittest import TestCase
from shelxfile.misc.misc import wrap_line
from shelxfile.shelx.sdm import SDM
from shelxfile import Shelxfile
@unittest.skip("Rust version does not work atm.")
class MySDMtest(TestCase):
def setUp(self) -> None:
self.maxDiff = None
self.head = """
REM Solution 1 R1 0.081, Alpha = 0.0146 in P31c
REM Flack x = -0.072 ( 0.041 ) from Parsons' quotients
REM C19.667 N2.667 P4
TITL p-31c-neu in P-31c
CELL 0.71073 12.5067 12.5067 24.5615 90.000 90.000 120.000
ZERR 2 0.0043 0.0043 0.0085 0.000 0.000 0.000
LATT -1
SFAC C H N P Cl
UNIT 120 186 14 12 12
TEMP -173.000
OMIT 0 0 2
L.S. 10
BOND $H
ACTA
CONF
LIST 4
FMAP 2
PLAN 40
WGHT 0.034600 0.643600
FVAR 0.22604 0.76052 0.85152\n"""
self.tail = """\n
HKLF 4
REM p-31c-neu in P-31c
REM R1 = 0.0308 for 4999 Fo > 4sig(Fo) and 0.0343 for all 5352 data
REM 287 parameters refined using 365 restraints
END
WGHT 0.0348 0.6278
"""
def test_SDM(self):
shx = Shelxfile()
shx.read_file('tests/resources/p-31c.res')
sdm = SDM(shx)
needsymm = sdm.calc_sdm()
packed_atoms = sdm.packer(sdm, needsymm)
# print(needsymm)
# [[8, 5, 5, 5, 1], [16, 5, 5, 5, 1], [7, 4, 5, 5, 3]]
# print(len(shx.atoms))
# print(len(packed_atoms))
for at in packed_atoms:
if at.qpeak:
continue
# print(wrap_line(str(at)))
self.head += wrap_line(str(at)) + '\n'
self.head += self.tail
p = Path('tests/resources/test-sdm1.res')
print('Zeit für sdm:', round(sdm.sdmtime, 3), 's')
self.assertEqual(p.read_text(), self.head)
# print(sdm.bondlist)
# print(len(sdm.bondlist), '(170) Atome in p-31c.res, (208) in I-43d.res')
@unittest.skip("Rust version does not work atm.")
def test_SDM_rustversion(self):
from shelxfile.shelx.sdm_rust import SDMR
shx = Shelxfile()
shx.read_file('tests/resources/p-31c.res')
sdm = SDMR(shx)
needsymm = sdm.calc_sdm()
packed_atoms = sdm.packer(sdm, needsymm)
for at in packed_atoms:
if at.qpeak:
print(at)
continue
self.head += wrap_line(str(at)) + '\n'
self.head += self.tail
p = Path('tests/resources/test-sdm1.res')
print('Zeit für sdm:', round(sdm.sdmtime, 3), 's')
self.assertEqual(p.read_text(), self.head)
# print(sdm.bondlist)
# print(len(sdm.bondlist), '(170) Atome in p-31c.res, (208) in I-43d.res')
def test_vector_length(self):
shx = Shelxfile()
shx.read_string(self.head + self.tail)
sdm = SDM(shx)
self.assertEqual(7.343581289102655, sdm.vector_length(-0.3665069999999999, 0.293439, -0.06597900000000001))
"""@unittest.skip("Rust version does not work atm.")
def test_vector_length2(self):
Cell = namedtuple('UnitCell', 'a, b, c, alpha, beta, gamma')
cell = Cell(1.0, 1.0, 1.0, 90.0, 90.0, 90.0)
print(get_vector_length(cell, 1.0, 1.0, 1.0))
self.assertEqual(1.7320508075688774, get_vector_length(cell, 1.0, 1.0, 1.0))
@unittest.skip("Rust version does not work atm.")
def test_vector_length3(self):
Cell = namedtuple('UnitCell', 'a, b, c, alpha, beta, gamma')
cell = Cell(12.5067, 12.5067, 24.5615, 90.0, 90.0, 120.0)
print(get_vector_length(cell, 0.32436, 0.31780200000000003, 0.32296800000000003))
self.assertEqual(8.891366756044848, get_vector_length(cell, 0.32436, 0.31780200000000003, 0.32296800000000003))"""
ShelXFile-21/tests/test_shelx.py 0000664 0000000 0000000 00000012714 14761331470 0017032 0 ustar 00root root 0000000 0000000 from pathlib import Path
from unittest import TestCase
from shelxfile import Shelxfile
class TestShelxFileIsAtom(TestCase):
def test_is_atom_long_line_true(self):
"""
"""
is_an_atom = Shelxfile.is_atom(atomline='O1 3 0.120080 0.336659 0.494426 11.00000 0.01445 ...')
self.assertEqual(True, is_an_atom)
def test_is_no_atoms_because_type_is_missing(self):
is_an_atom = Shelxfile.is_atom(atomline='O1 0.120080 0.336659 0.494426 11.00000 0.01445 ...')
self.assertEqual(False, is_an_atom)
def test_is_no_atom_because_coordinate_is_missing(self):
is_an_atom = Shelxfile.is_atom(atomline='O1 4 0.120080 0.494426 11.00000 0.01445 ...')
self.assertEqual(False, is_an_atom)
def test_is_no_atom_because_its_a_command(self):
is_atom = Shelxfile.is_atom("AFIX 123")
self.assertEqual(False, is_atom)
def test_is_no_atom_because_its_a_command2(self):
is_atom = Shelxfile.is_atom("AFIX")
self.assertEqual(False, is_atom)
def test_is_an_atom_short(self):
is_atom = Shelxfile.is_atom('O1 3 0.120080 0.336659 0.494426')
self.assertEqual(True, is_atom)
class TestShelxfileElementToSfac(TestCase):
"""
SFAC C H O F Al Ga
"""
def setUp(self) -> None:
self.shx = Shelxfile(debug=True)
self.shx.read_file('tests/resources/p21c.res')
def test_elem2sfac_oxygen(self):
self.assertEqual(3, self.shx.elem2sfac('O'))
def test_elem2sfac_carbon(self):
self.assertEqual(1, self.shx.elem2sfac('c'))
def test_elem2sfac_Argon(self):
self.assertEqual(0, self.shx.elem2sfac('Ar'))
class TestShelxfile(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile(debug=True)
self.shx.read_file('tests/resources/p21c.res')
def test_sfac2elem_C(self):
self.assertEqual('C', self.shx.sfac2elem(1))
def test_sfac2elem_H(self):
self.assertEqual('H', self.shx.sfac2elem(2))
def test_sfac2elem_O(self):
self.assertEqual('O', self.shx.sfac2elem(3))
def test_sfac2elem_Al(self):
self.assertEqual('Al', self.shx.sfac2elem(5))
def test_sfac2elem_not_existent(self):
self.assertEqual('', self.shx.sfac2elem(8))
def test_sfac2elem_zero(self):
self.assertEqual('', self.shx.sfac2elem(0))
def test_sum_formula(self):
self.assertEqual('C0.25 H0.5 O0.75 F1 AL1.25 GA1.5', self.shx.sum_formula)
def test_read_file_to_list(self):
shx = Shelxfile()
shx._reslist = ['Foo']
shx.read_file('tests/resources/p21c.res')
# Make sure read_file() re-initializes the constructor:
self.assertEqual(['TITL p21c in P2(1)/c',
' created by SHELXL-2018/3 at 16:18:25 on 03-May-2018',
'CELL 0.71073 10.5086 20.9035 20.5072 90 94.13 90',
'ZERR 4 0.0003 0.0005 0.0005 0 0.001 0',
'LATT 1'],
[str(x) for x in shx._reslist[:5]])
def test_read_string(self):
self.shx.atoms = 'Foo'
# Make sure read_string re-initializes the constructor:
self.shx.read_string(Path('tests/resources/p21c.res').read_text(encoding='latin1'))
assert self.shx.atoms.number == 148
def test_read_file(self):
shx = Shelxfile()
with self.assertRaises(FileNotFoundError):
shx.read_file('tests/resources/foobar.res')
class TestShelxfileGoodModel(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/model_finished/p21c.res')
def test_atom_representation(self):
a = self.shx._reslist[39]
self.assertEqual(
'C1 1 -0.187504 0.282782 0.527531 11.00000 0.01807 0.02353 0.01797 0.00008 -0.00179 0.00036',
str(a))
def test_atom_object(self):
a = self.shx._reslist[39]
self.assertEqual(
'C1 1 -0.187504 0.282782 0.527531 11.00000 0.01807 0.02353 0.01797 0.00008 -0.00179 0.00036',
a)
def test_qpeak(self):
a = self.shx._reslist[-20]
self.assertEqual('Q1 1 0.0784 0.1310 0.6428 11.00000 0.04 0.10 ', str(a))
def test_r1(self):
assert self.shx.R1 == 0.194
def test_wr2(self):
assert self.shx.wr2 == 0.51
def test_data(self):
assert self.shx.data == 10786
def test_param(self):
assert self.shx.parameters == 551
def test_data_to_param(self):
assert round(self.shx.dat_to_param, 4) == 19.5753
def test_num_restraints(self):
assert self.shx.num_restraints == 0
def test_peak_hole(self):
assert self.shx.highest_peak == 6.395
assert self.shx.deepest_hole == -5.556
def test_peak_goof(self):
assert self.shx.goof == 5.982
assert self.shx.rgoof == 5.982
class TestWriteFile(TestCase):
def setUp(self) -> None:
self.shx = Shelxfile()
self.shx.read_file('tests/resources/2240189.res')
self.written = Path('tests/resources/2240189-written.res')
self.testwritepath = Path('tests/resources/testwrite.res')
def tearDown(self) -> None:
self.testwritepath.unlink(missing_ok=True)
def test_write_shelx_file(self):
self.shx.write_shelx_file(str(self.testwritepath))
self.assertEqual(self.written.read_bytes(), self.testwritepath.read_bytes())
ShelXFile-21/tests/test_to_cif.py 0000664 0000000 0000000 00000033232 14761331470 0017150 0 ustar 00root root 0000000 0000000 import pathlib
import unittest
from shelxfile import Shelxfile
from shelxfile.cif.cif_write import CifFile
result_p21c = {'data_name' : 'p21c',
'version' : '',
'creation_date' : '',
'sum_formula' : 'C0.25 H0.5 O0.75 F1 AL1.25 GA1.5',
'formula_weight' : 172.816,
'cell_a' : 10.5086,
'cell_b' : 20.9035,
'cell_c' : 20.5072,
'cell_alpha' : 90.0,
'cell_beta' : 94.13,
'cell_gamma' : 90.0,
'cell_volume' : 4493.0474,
'cell_z' : 4.0,
'space_group' : 'P2(1)/c',
'symmetry_loop' : " '+x, +y, +z'\n '-x, -y, -z'\n '-x, 1/2+y, 1/2-z'\n '+x, -1/2-y, -1/2+z'",
'atom_loop_header' : 'loop_\n _atom_site_label\n _atom_site_type_symbol\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_adp_type\n _atom_site_occupancy\n _atom_site_disorder_group',
'atom_loop' : 'O1_4 O 0.074835 0.238436 0.402457 Uani 0.44236 2\nC1_4 C 0.028576 0.234542 0.337234 Uani 0.44236 2\nC2_4 C 0.12154 0.19446 0.298291 Uani 0.44236 2\nF1_4 F 0.2419 0.211233 0.314197 Uani 0.44236 2\nF2_4 F 0.098797 0.200975 0.23421 Uani 0.44236 2\nF3_4 F 0.112375 0.132048 0.31138 Uani 0.44236 2\nC3_4 C -0.103502 0.202241 0.332346 Uani 0.44236 2\nF4_4 F -0.194239 0.242467 0.347077 Uani 0.44236 2\nF5_4 F -0.106378 0.152755 0.373514 Uani 0.44236 2\nF6_4 F -0.132107 0.178669 0.272635 Uani 0.44236 2\nC4_4 C 0.018702 0.302508 0.307595 Uani 0.44236 2\nF7_4 F -0.033689 0.340543 0.350061 Uani 0.44236 2\nF8_4 F -0.057354 0.300876 0.252663 Uani 0.44236 2\nF9_4 F 0.130286 0.325479 0.293388 Uani 0.44236 2\nGA1 Ga 0.639514 0.561736 0.237758 Uani 1.0 0\nAL1 Al 0.06428 0.26019 0.478723 Uani 1.0 0\nO1 O 0.120468 0.33657 0.494134 Uani 1.0 0\nO2 O -0.097347 0.260917 0.489316 Uani 1.0 0\nF10 F -0.362557 0.278255 0.447769 Uani 1.0 0\nF11 F -0.404368 0.257817 0.547035 Uani 1.0 0\nF12 F -0.301423 0.189573 0.492527 Uani 1.0 0\nF13 F -0.175185 0.202425 0.610083 Uani 1.0 0\nF14 F -0.031515 0.275544 0.61664 Uani 1.0 0\nF15 F -0.222344 0.297022 0.641449 Uani 1.0 0\nF16 F -0.313279 0.377295 0.540567 Uani 1.0 0\nF17 F -0.189445 0.376059 0.461252 Uani 1.0 0\nF18 F -0.110397 0.386665 0.560069 Uani 1.0 0\nC5 C -0.18732 0.282849 0.527509 Uani 1.0 0\nC6 C -0.315961 0.251666 0.503981 Uani 1.0 0\nC7 C -0.154317 0.264427 0.600368 Uani 1.0 0\nC8 C -0.201067 0.356753 0.522179 Uani 1.0 0\nC1 C 0.223141 0.375178 0.503818 Uani 1.0 0\nC2 C 0.32578 0.359141 0.456111 Uani 1.0 0\nF1 F 0.290691 0.379726 0.395764 Uani 1.0 0\nF2 F 0.342782 0.296341 0.451995 Uani 1.0 0\nF3 F 0.439101 0.385304 0.473512 Uani 1.0 0\nC3 C 0.178857 0.445109 0.492599 Uani 1.0 0\nF4 F 0.100281 0.449627 0.439087 Uani 1.0 0\nF5 F 0.116027 0.466251 0.542724 Uani 1.0 0\nF6 F 0.27615 0.485252 0.485742 Uani 1.0 0\nC4 C 0.282165 0.368631 0.575532 Uani 1.0 0\nF7 F 0.358325 0.417829 0.593767 Uani 1.0 0\nF8 F 0.351893 0.315205 0.582802 Uani 1.0 0\nF9 F 0.192067 0.365522 0.617269 Uani 1.0 0\nC34 C 0.369705 0.548727 0.213197 Uani 1.0 0\nH34 H 0.340371 0.506496 0.203858 Uiso 1.0 0\nC33 C 0.38057 0.569531 0.277905 Uani 1.0 0\nC32 C 0.425169 0.631358 0.290541 Uani 1.0 0\nH32 H 0.435581 0.645812 0.334521 Uiso 1.0 0\nC35 C 0.400682 0.588146 0.161619 Uani 1.0 0\nC30 C 0.443761 0.649857 0.176365 Uani 1.0 0\nH30 H 0.466096 0.677175 0.141971 Uiso 1.0 0\nC36 C 0.383703 0.565136 0.09208 Uani 1.0 0\nH36A H 0.29485 0.571445 0.075385 Uiso 1.0 0\nH36B H 0.405081 0.519563 0.090358 Uiso 1.0 0\nH36C H 0.440111 0.589402 0.065167 Uiso 1.0 0\nC31 C 0.454829 0.672447 0.240679 Uani 1.0 0\nC37 C 0.34115 0.52744 0.332522 Uani 1.0 0\nH37A H 0.409001 0.52687 0.3679 Uiso 1.0 0\nH37B H 0.326196 0.483861 0.316092 Uiso 1.0 0\nH37C H 0.262597 0.544192 0.349121 Uiso 1.0 0\nC38 C 0.494303 0.740496 0.25556 Uani 1.0 0\nH38A H 0.530222 0.759352 0.217171 Uiso 1.0 0\nH38B H 0.558658 0.741083 0.292597 Uiso 1.0 0\nH38C H 0.419702 0.765312 0.266591 Uiso 1.0 0\nC21 C 0.721945 0.447951 0.167553 Uani 1.0 0\nC20 C 0.838299 0.47476 0.190372 Uani 1.0 0\nH20 H 0.894192 0.490747 0.15981 Uiso 1.0 0\nC23 C 0.673436 0.429169 0.280515 Uani 1.0 0\nC25 C 0.87437 0.478621 0.256916 Uani 1.0 0\nC22 C 0.641003 0.425688 0.213103 Uani 1.0 0\nH22 H 0.561283 0.407559 0.198146 Uiso 1.0 0\nC28 C 0.685659 0.443539 0.095306 Uani 1.0 0\nH28A H 0.67227 0.486648 0.077319 Uiso 1.0 0\nH28B H 0.606834 0.418689 0.088044 Uiso 1.0 0\nH28C H 0.75426 0.422411 0.073537 Uiso 1.0 0\nC27 C 0.588439 0.401777 0.328925 Uani 1.0 0\nH27A H 0.582501 0.431808 0.365277 Uiso 1.0 0\nH27B H 0.62393 0.361114 0.345619 Uiso 1.0 0\nH27C H 0.503219 0.394469 0.307585 Uiso 1.0 0\nC24 C 0.790626 0.456427 0.301107 Uani 1.0 0\nH24 H 0.813754 0.459897 0.346612 Uiso 1.0 0\nC26 C 1.002704 0.505424 0.281377 Uani 1.0 0\nH26A H 1.045619 0.523155 0.244543 Uiso 1.0 0\nH26B H 1.05514 0.471226 0.302028 Uiso 1.0 0\nH26C H 0.99052 0.539262 0.313413 Uiso 1.0 0\nO1_1 O 0.157034 0.209303 0.526987 Uani 0.48096 1\nC1_1 C 0.198924 0.149501 0.543934 Uani 0.48096 1\nC2_1 C 0.283495 0.12482 0.490346 Uani 0.48096 1\nF1_1 F 0.356079 0.075059 0.51066 Uani 0.48096 1\nF2_1 F 0.359587 0.170574 0.471352 Uani 0.48096 1\nF3_1 F 0.21219 0.104131 0.438109 Uani 0.48096 1\nC3_1 C 0.086376 0.103363 0.549724 Uani 0.48096 1\nF4_1 F 0.116692 0.041286 0.547341 Uani 0.48096 1\nF5_1 F -0.004988 0.114179 0.502041 Uani 0.48096 1\nF6_1 F 0.032538 0.113014 0.606758 Uani 0.48096 1\nC4_1 C 0.280608 0.152857 0.609877 Uani 0.48096 1\nF7_1 F 0.222275 0.187998 0.652487 Uani 0.48096 1\nF8_1 F 0.29825 0.09445 0.636824 Uani 0.48096 1\nF9_1 F 0.394933 0.177213 0.602431 Uani 0.48096 1\nO1_2 O 0.142141 0.207281 0.533641 Uani 0.51904 2\nC1_2 C 0.182648 0.146456 0.545549 Uani 0.51904 2\nC2_2 C 0.192984 0.140449 0.621265 Uani 0.51904 2\nF1_2 F 0.245205 0.192674 0.649231 Uani 0.51904 2\nF2_2 F 0.264027 0.090306 0.642441 Uani 0.51904 2\nF3_2 F 0.078582 0.13192 0.643529 Uani 0.51904 2\nC3_2 C 0.091542 0.095062 0.515334 Uani 0.51904 2\nF4_2 F 0.107933 0.08547 0.452542 Uani 0.51904 2\nF5_2 F -0.029902 0.112024 0.51991 Uani 0.51904 2\nF6_2 F 0.109352 0.0391 0.546088 Uani 0.51904 2\nC4_2 C 0.316387 0.137078 0.519902 Uani 0.51904 2\nF7_2 F 0.319119 0.157467 0.458245 Uani 0.51904 2\nF8_2 F 0.353688 0.075732 0.521565 Uani 0.51904 2\nF9_2 F 0.405819 0.168092 0.556659 Uani 0.51904 2\nO1_3 O 0.087763 0.232808 0.398354 Uani 0.55764 1\nC1_3 C 0.03661 0.23157 0.33651 Uani 0.55764 1\nC2_3 C 0.150502 0.233262 0.294438 Uani 0.55764 1\nF1_3 F 0.122782 0.211275 0.232658 Uani 0.55764 1\nF2_3 F 0.246159 0.194445 0.319696 Uani 0.55764 1\nF3_3 F 0.196682 0.292032 0.290371 Uani 0.55764 1\nC3_3 C -0.052849 0.288661 0.318395 Uani 0.55764 1\nF4_3 F -0.005258 0.342945 0.34665 Uani 0.55764 1\nF5_3 F -0.067147 0.301053 0.253782 Uani 0.55764 1\nF6_3 F -0.169084 0.279883 0.339273 Uani 0.55764 1\nC4_3 C -0.039299 0.168627 0.325762 Uani 0.55764 1\nF7_3 F -0.114803 0.157982 0.372858 Uani 0.55764 1\nF8_3 F -0.112445 0.168653 0.268184 Uani 0.55764 1\nF9_3 F 0.04133 0.118693 0.324876 Uani 0.55764 1',
'aniso_loop_header': 'loop_\n _atom_site_aniso_label\n _atom_site_aniso_U_11\n _atom_site_aniso_U_22\n _atom_site_aniso_U_33\n _atom_site_aniso_U_23\n _atom_site_aniso_U_13\n _atom_site_aniso_U_12',
'aniso_loop' : 'O1_4 0.01579 0.03095 0.01852 -0.00468 -0.0021 0.01153 \nC1_4 0.02311 0.03617 0.01096 -0.01 0.00201 0.00356 \nC2_4 0.0296 0.04586 0.01555 -0.00485 -0.00023 0.01102 \nF1_4 0.02029 0.06494 0.02841 -0.00285 0.00512 0.01642 \nF2_4 0.0399 0.07427 0.01638 -0.00978 0.00426 0.0151 \nF3_4 0.05736 0.03839 0.03444 -0.0058 0.00169 0.0189 \nC3_4 0.02864 0.0615 0.01464 -0.00621 -0.00347 -0.00667 \nF4_4 0.01934 0.08422 0.03135 -0.01447 -0.00634 0.00704 \nF5_4 0.05083 0.07303 0.05196 0.01867 -0.01209 -0.02261 \nF6_4 0.03544 0.08301 0.02571 -0.02102 -0.00635 -0.01918 \nC4_4 0.04608 0.04134 0.01911 -0.00021 -0.00914 0.00573 \nF7_4 0.06375 0.04441 0.03864 -0.00811 -0.01437 0.02588 \nF8_4 0.07921 0.07333 0.03022 0.00207 -0.02887 0.02608 \nF9_4 0.06204 0.04346 0.0354 0.00835 -0.0014 -0.01178 \nGA1 0.02411 0.02509 0.02492 1e-05 -0.00158 0.00159 \nAL1 0.01606 0.01976 0.01375 -4e-05 -0.00222 0.00123 \nO1 0.01597 0.02185 0.02314 -0.00117 -0.00224 -0.00158 \nO2 0.01699 0.02604 0.01664 -0.00417 0.00042 0.00073 \nF10 0.02264 0.04202 0.0273 0.00098 -0.01012 0.00187 \nF11 0.02061 0.04886 0.03559 -0.00164 0.00539 -0.00228 \nF12 0.02693 0.02714 0.04242 -0.004 -0.00182 -0.00533 \nF13 0.04034 0.04367 0.02847 0.01315 0.00119 0.00375 \nF14 0.02289 0.05767 0.02211 -0.00627 -0.00814 0.00752 \nF15 0.03254 0.06814 0.01963 -0.00711 0.00369 0.01577 \nF16 0.02355 0.03306 0.04461 -0.00662 -0.00018 0.00941 \nF17 0.04568 0.02832 0.03495 0.00596 0.00448 0.0019 \nF18 0.02682 0.03303 0.04593 -0.01526 -0.00145 -0.00434 \nC5 0.0175 0.02237 0.01766 -0.00027 -0.00199 0.00127 \nC6 0.02208 0.02832 0.02383 0.00048 0.0009 0.00066 \nC7 0.02017 0.0375 0.02244 -0.00181 -0.00026 0.00595 \nC8 0.02167 0.02902 0.02941 -0.00589 0.00037 0.00036 \nC1 0.01566 0.02218 0.02107 0.00104 -0.00348 -0.00053 \nC2 0.02157 0.02862 0.03027 -0.00071 -0.00038 -0.00059 \nF1 0.03935 0.04638 0.02531 0.002 0.00756 -0.00333 \nF2 0.0251 0.03091 0.04948 -0.00953 0.00443 0.00466 \nF3 0.01753 0.04352 0.05141 -0.00541 0.00373 -0.00643 \nC3 0.02224 0.02551 0.02731 0.00167 -0.00198 -0.00082 \nF4 0.03711 0.03268 0.03461 0.00785 -0.01233 0.00734 \nF5 0.0313 0.02827 0.039 -0.00871 0.00248 0.0037 \nF6 0.03305 0.02487 0.04651 0.0051 0.00086 -0.0068 \nC4 0.02737 0.02972 0.02611 0.00062 -0.00753 -0.00361 \nF7 0.03452 0.03946 0.03401 -0.00363 -0.01521 -0.00994 \nF8 0.03637 0.03413 0.04113 0.00793 -0.02042 0.00474 \nF9 0.04146 0.05393 0.02012 0.00219 2e-05 -0.00935 \nC34 0.01997 0.02249 0.03076 -0.00483 -0.00288 0.00111 \nC33 0.01595 0.03247 0.02434 0.00125 -0.00203 0.00419 \nC32 0.01542 0.03211 0.02656 -0.00928 -0.004 0.00558 \nC35 0.01783 0.02846 0.0223 -0.00167 -0.00586 0.00291 \nC30 0.02024 0.02432 0.02616 0.0045 -0.00253 0.00413 \nC36 0.0429 0.03599 0.02255 -0.0027 -0.00386 0.00018 \nC31 0.01654 0.02494 0.03573 -0.0043 -0.00382 0.00409 \nC37 0.02655 0.04346 0.02844 0.00164 0.00199 -0.0043 \nC38 0.03639 0.02792 0.04823 -0.00738 -0.00692 -0.00106 \nC21 0.02895 0.02285 0.0262 -0.00348 -0.00155 0.00708 \nC20 0.02345 0.03004 0.02891 0.00413 0.00469 0.00693 \nC23 0.03009 0.01943 0.02962 0.00333 0.00332 0.00506 \nC25 0.01974 0.02796 0.03492 0.00298 -0.00733 0.00372 \nC22 0.02678 0.02173 0.03419 -0.00073 -0.00335 0.00181 \nC28 0.05026 0.03684 0.02582 -0.00655 -0.00448 0.0029 \nC27 0.04256 0.04062 0.03932 0.0085 0.00633 -0.002 \nC24 0.03211 0.02719 0.02314 0.00019 -0.00474 0.00905 \nC26 0.02883 0.06245 0.05045 0.00721 -0.01299 -0.00249 \nO1_1 0.0229 0.01854 0.02024 -0.00272 0.00061 0.00702 \nC1_1 0.02042 0.01328 0.02551 0.00269 -0.00452 -0.00369 \nC2_1 0.04415 0.02527 0.0288 0.00167 -0.0004 0.00879 \nF1_1 0.0468 0.02795 0.02756 -0.00401 -0.00109 0.01257 \nF2_1 0.03966 0.03647 0.04562 0.00742 0.0186 0.01182 \nF3_1 0.07988 0.03917 0.02893 -0.01179 -0.02107 0.02432 \nC3_1 0.02202 0.03151 0.06369 0.01467 -0.00611 0.00072 \nF4_1 0.03274 0.02737 0.10682 0.02075 -0.00839 -0.00194 \nF5_1 0.03129 0.03553 0.09741 0.00895 -0.03336 -0.00876 \nF6_1 0.04067 0.05287 0.08384 0.03216 0.0307 0.00247 \nC4_1 0.03663 0.02719 0.02397 0.00616 -0.0071 0.00764 \nF7_1 0.06647 0.04863 0.01636 0.00446 -0.00456 0.02286 \nF8_1 0.04968 0.03156 0.02767 0.01224 -0.00834 0.0131 \nF9_1 0.02826 0.03939 0.04497 -0.00388 -0.0189 0.00193 \nO1_2 0.0229 0.0274 0.01053 0.0072 0.00036 0.00563 \nC1_2 0.01893 0.02594 0.02031 -0.00019 -0.00484 0.00936 \nC2_2 0.04315 0.02747 0.02385 0.00686 -0.00757 0.00126 \nF1_2 0.05143 0.03826 0.03193 -0.00579 -0.01865 -0.00485 \nF2_2 0.06073 0.0445 0.03972 0.0163 -0.0126 0.0146 \nF3_2 0.05691 0.04955 0.03374 0.0104 0.01881 0.00375 \nC3_2 0.0278 0.03105 0.03622 0.00015 -0.0042 0.00231 \nF4_2 0.05359 0.03858 0.03371 -0.01253 -0.00959 0.00645 \nF5_2 0.02234 0.04392 0.06318 -0.00456 -0.0058 -0.00361 \nF6_2 0.05363 0.02466 0.04643 -0.0016 -0.00624 -0.00337 \nC4_2 0.03116 0.02615 0.05093 0.00984 0.00709 0.00398 \nF7_2 0.04376 0.04441 0.04485 0.0168 0.01959 0.0134 \nF8_2 0.02966 0.03601 0.05482 0.01221 0.00815 0.02092 \nF9_2 0.02247 0.03769 0.0907 0.00429 -0.00681 -0.00325 \nO1_3 0.01707 0.02924 0.00692 -0.00661 0.00156 0.00658 \nC1_3 0.01434 0.02998 0.01797 0.00134 -0.00911 0.00584 \nC2_3 0.03946 0.03987 0.01789 -0.004 -0.00262 0.00844 \nF1_3 0.03961 0.06075 0.01181 -0.00492 0.00173 0.00327 \nF2_3 0.02778 0.05311 0.02912 -0.00355 -0.00327 0.01729 \nF3_3 0.04403 0.04759 0.02854 0.00203 0.00562 -0.01235 \nC3_3 0.03382 0.0399 0.02033 -0.00385 -0.00609 0.01178 \nF4_3 0.04999 0.02714 0.02833 -0.00376 -0.01206 0.01276 \nF5_3 0.04179 0.0397 0.01625 0.0006 -0.00415 0.01292 \nF6_3 0.02378 0.06496 0.03144 1e-05 -0.00463 0.01704 \nC4_3 0.0327 0.04277 0.02352 -0.00208 -0.0114 -0.00496 \nF7_3 0.02849 0.05143 0.02641 -0.00326 0.00129 -0.01742 \nF8_3 0.0547 0.04945 0.02846 0.00086 -0.02237 -0.00846 \nF9_3 0.05446 0.03222 0.03789 -0.00744 -0.01048 0.00542 ',
'temperature' : 99.97,
'crystal_size_max' : 0.33,
'crystal_size_mid' : 0.23,
'crystal_size_min' : 0.12,
'wavelength' : 0.71073,
'R1' : 0.04,
'wR2' : 0.1005,
'goodness_of_fit' : 1.016}
class MyTestCase(unittest.TestCase):
def setUp(self):
self.maxDiff = None
self.shx = Shelxfile(debug=True)
# shx.read_file('tests/resources/I-43d.res')
def test_something(self):
self.shx.read_file('./tests/resources/p21c.res')
c = CifFile(self.shx)
cif_dict = c._cif_dict()
cif_dict['creation_date'] = ''
cif_dict['version'] = ''
self.assertDictEqual(result_p21c, cif_dict)
if __name__ == '__main__':
unittest.main()