GabeditSrc247/0000755000175000017500000000000012173754610013502 5ustar allouchealloucheGabeditSrc247/pixmaps/0000755000175000017500000000000012173746617015173 5ustar allouchealloucheGabeditSrc247/pixmaps/NWChemMini.xpm0000644000175000017500000000457612173746617017673 0ustar alloucheallouche/* XPM */ static char * nwchem_mini_xpm[] = { "14 16 116 2", " c #FAFAFA", ". c #F4F5F1", "+ c #DEE4D4", "@ c #D4DCC6", "# c #ECEFE9", "$ c #C5D1B2", "% c #AABC8C", "& c #91A96A", "* c #749244", "= c #61842A", "- c #5C8022", "; c #5B7F21", "> c #64862D", ", c #89A360", "' c #B5C59C", ") c #DFE5D5", "! c #F8F8F7", "~ c #BBC6B5", "{ c #436427", "] c #527523", "^ c #5D8123", "/ c #769541", "( c #B7CA96", "_ c #C6CFC1", ": c #3C5C29", "< c #426327", "[ c #517324", "} c #5B7E21", "| c #5E8222", "1 c #658C26", "2 c #6D952A", "3 c #759E2E", "4 c #78A22F", "5 c #9FBD6D", "6 c #CDD4C8", "7 c #416128", "8 c #628828", "9 c #739B2C", "0 c #9BB76B", "a c #98B860", "b c #78A230", "c c #A9C37C", "d c #D4DBD1", "e c #678E2D", "f c #79A330", "g c #8FA765", "h c #9AB36D", "i c #799D39", "j c #B4CB8D", "k c #DEE2DB", "l c #3D5D2A", "m c #92B05E", "n c #7FA045", "o c #86A158", "p c #BCD09A", "q c #E3E7E0", "r c #3E5E2B", "s c #96AD6F", "t c #94AE67", "u c #759D2F", "v c #C5D6A8", "w c #E7EAE5", "x c #3F5F2D", "y c #96B65C", "z c #FBFCF9", "A c #95AB6F", "B c #D0DDB8", "C c #F1F2F0", "D c #536F43", "E c #D4E1BC", "F c #E4E6E1", "G c #759B31", "H c #DAE4C8", "I c #E2E6E1", "J c #617952", "K c #7DA536", "L c #F7FAF3", "M c #A0B281", "N c #81A83D", "O c #E8EEDE", "P c #F9F9F9", "Q c #D5D4D7", "R c #B9B9BC", "S c #718367", "T c #81A640", "U c #769F2F", "V c #80A541", "W c #ABBD8C", "X c #EFF2EB", "Y c #DEDDDF", "Z c #BDBCC0", "` c #8A9685", " . c #405F2D", ".. c #85A74B", "+. c #A4B28C", "@. c #BABABC", "#. c #BEBDC1", "$. c #D9D8DA", "%. c #E7E7E8", "&. c #C0BFC3", "*. c #9FA69D", "=. c #829C5D", "-. c #AAB499", ";. c #BCBBBE", ">. c #BFBEC2", ",. c #D7D6D9", "'. c #F2F2F2", "). c #EFEFF0", "!. c #C5C4C7", "~. c #BCBBBF", "{. c #C1C0C4", "]. c #DADADC", "^. c #F4F4F5", "/. c #F5F5F5", "(. c #E1E1E2", "_. c #F6F6F7", " . + @ . 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"}; GabeditSrc247/pixmaps/Gabedit.xpm0000644000175000017500000001664312173746617017272 0ustar alloucheallouche/* XPM */ static char*gabedit_xpm[]={ "24 24 393 2", " c None", ". c #34343F", "+ c #5A5A70", "@ c #30303A", "# c #434350", "$ c #545467", "% c #32323E", "& c #FFFFFF", "* c #FEFEFE", "= c #99999B", "- c #79798B", "; c #B4B4D2", "> c #9494AA", ", c #A4A4BC", "' c #ABABC7", ") c #63636D", "! c #7E7E74", "~ c #FDFDFD", "{ c #FAFAFA", "] c #D3D3D3", "^ c #8D8D99", "/ c #818198", "( c #7F7F95", "_ c #808096", ": c #7C7C90", "< c #767676", "[ c #B5B5A4", "} c #DBEDED", "| c #BBCACA", "1 c #97A3A3", "2 c #CFE0E0", "3 c #DAECEC", "4 c #D2E5E4", "5 c #CCDEDE", "6 c #C9DBDA", "7 c #B6BDAF", "8 c #B6A88A", "9 c #AE9268", "0 c #A68351", "a c #AB8A5D", "b c #BEA481", "c c #C6C6B5", "d c #D1E0DB", "e c #DBEDEC", "f c #EDF6F6", "g c #A0A8A8", "h c #686E6E", "i c #C7D0D0", "j c #E1E9E3", "k c #B8B79A", "l c #927838", "m c #9B6C20", "n c #A46A18", "o c #A96918", "p c #A76818", "q c #A2671A", "r c #997230", "s c #A8976E", "t c #D2D5C8", "u c #828282", "v c #363636", "w c #BCBCBC", "x c #F9F9F7", "y c #C4BC99", "z c #987B2C", "A c #A87318", "B c #B47618", "C c #BC7918", "D c #BF7818", "E c #BF7718", "F c #BA7518", "G c #AF7218", "H c #A16F1E", "I c #A5884F", "J c #F4F3EE", "K c #C2E0E0", "L c #AFCCCC", "M c #1C2323", "N c #060808", "O c #485757", "P c #C0DEDE", "Q c #BEDCD6", "R c #BAD8CC", "S c #9AB393", "T c #8D8127", "U c #AA8418", "V c #BF8618", "W c #C68718", "X c #C98918", "Y c #CB8818", "Z c #CB8718", "` c #CA8518", " . c #C47F18", ".. c #B97A18", "+. c #A67518", "@. c #918E5D", "#. c #B5D2CB", "$. c #FBFBFB", "%. c #C5C5C4", "&. c #1C1C13", "*. c #0B0B03", "=. c #45453D", "-. c #E4E4D3", ";. c #E4E485", ">. c #DADA57", ",. c #9C9F47", "'. c #9D8D1A", "). c #B69418", "!. c #C79618", "~. c #CB9718", "{. c #CC9919", "]. c #CC991C", "^. c #CC941A", "/. c #CC9119", "(. c #CA8B18", "_. c #C38618", ":. c #B68318", "<. c #A08434", "[. c #D5CFB5", "}. c #BAD8D7", "|. c 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#C0A818", "`. c #9E9419", " + c #A5AB6A", ".+ c #D4E4E4", "++ c #8F987E", "@+ c #E3E300", "#+ c #FBFB00", "$+ c #B1B20A", "%+ c #B2C0BD", "&+ c #DCEDED", "*+ c #DDEEEE", "=+ c #7DA978", "-+ c #509C29", ";+ c #75BA2C", ">+ c #AAC818", ",+ c #C8CB1A", "'+ c #DBCC24", ")+ c #E9CC32", "!+ c #EACC2B", "~+ c #E7CB20", "{+ c #D6C71C", "]+ c #C6BF1A", "^+ c #B9B318", "/+ c #929922", "(+ c #AABA8B", "_+ c #ECF0F0", ":+ c #999B82", "<+ c #E1E100", "[+ c #AFAF0A", "}+ c #C5C8C6", "|+ c #F4F6F9", "1+ c #EDEDFA", "2+ c #8C98BE", "3+ c #276D67", "4+ c #2E9E50", "5+ c #5EB924", "6+ c #7CC41D", "7+ c #97C919", "8+ c #B6CB19", "9+ c #C2CB19", "0+ c #C9CB19", "a+ c #BDC822", "b+ c #A8BF28", "c+ c #8EA91B", "d+ c #87A358", "e+ c #DDE6D9", "f+ c #CDE1E1", "g+ c #8C967C", "h+ c #E1E101", "i+ c #ACAC09", "j+ c #757FAC", "k+ c #A1A6E6", "l+ c #AAAAEB", "m+ c #3946AD", "n+ c #162D9D", "o+ c #1C5E8B", "p+ c #36905B", "q+ c #48AA43", "r+ c #59BA33", "s+ c #72C124", "t+ c #7FC11D", "u+ c #89BF19", "v+ c 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#6F8E52", "3@ c #8A8D24", "4@ c #98980A", "5@ c #7C7C58", "6@ c #6A6AC4", "7@ c #4B4DCC", "8@ c #232BCC", "9@ c #1835CB", "0@ c #186CA9", "a@ c #47998B", "b@ c #D3E5DB", "c@ c #BDD9D9", "d@ c #859479", "e@ c #E4E400", "f@ c #B2B30A", "g@ c #A1B8B5", "h@ c #C4E2E2", "i@ c #C5E2E2", "j@ c #BBD2AC", "k@ c #C4C81E", "l@ c #E6E600", "m@ c #D9D900", "n@ c #8E942A", "o@ c #3755A8", "p@ c #2463BF", "q@ c #1A7CAE", "r@ c #1B9E8D", "s@ c #4BAC68", "t@ c #9DC9AE", "u@ c #F0F2F2", "v@ c #969784", "w@ c #BAB700", "x@ c #D5D000", "y@ c #8F8D0B", "z@ c #C8CAC8", "A@ c #FAFCFC", "B@ c #FBFDFD", "C@ c #E9EAC2", "D@ c #D7D826", "E@ c #F2F200", "F@ c #9EB124", "G@ c #429278", "H@ c #369D7D", "I@ c #4AA872", "J@ c #76BA80", "K@ c #CFE2CA", "L@ c #F6F9F7", "M@ c #FCFEFE", "N@ c #C1DADA", "O@ c #6E7876", "P@ c #7B3100", "Q@ c #9A3D00", "R@ c #582909", "S@ c #9FB3B3", "T@ c #C9E4E4", "U@ c #CAE5E5", "V@ c #C3DED2", "W@ c #B6C95A", "X@ c #D2D505", "Y@ c #C2C911", "Z@ c #9EBC6D", "`@ c #8CBEA3", " # c 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GabeditSrc247/pixmaps/MolcasMini.xpm0000644000175000017500000000573012173746617017761 0ustar alloucheallouche/* XPM */ static char *molcas_mini_xpm[]={ "16 16 150 2", "Qt c None", "al c #9a997d", "ab c #cdcca2", ".H c #b1b0a4", ".x c #a8a8a0", ".a c #c2c1a8", ".f c #dddcb2", "ac c #848382", ".r c #a5a49c", ".l c #bab8a4", ".c c #adada1", ".# c #c1c0a7", "at c #9d9e76", "ar c #d5d4a1", ".y c #5e5e85", ".G c #70708b", "am c #7d7e79", ".b c #d8d7ad", ".i c #888890", ".T c #020267", "#s c #060666", "#I c #393965", ".I c #5c5b83", "#d c #767680", "as c #7d7d6f", "#c c #89898e", "#Y c #9e9e8c", "a# c #696a69", "#8 c #70706f", "#9 c #858672", "aa c #a9a986", "a. c #afb090", "ak c #b9b98d", "#f c #bcbd9e", "#7 c #b4b38f", ".S c #a4a392", ".o c #505079", "#Q c #57567a", "aq c #9b9b78", "#e c #949591", ".2 c #121263", ".e c #97968e", "ad c #81817c", ".F c #656586", "#E c #61607b", "#D c #8a8a7b", "#b c #969592", ".d c #7a7a8d", ".z c #636385", "ap c #4c4d5e", ".1 c #2b2b5a", "aj c #777768", "an c #6e6e7c", "ae c #1e1d65", ".h c #6b6a80", ".g c #959496", ".3 c #929284", "#A c #a3a18a", "#g c #010065", ".U c #010066", ".7 c #010067", "ag c #020166", "#4 c #030365", "#x c #040364", ".6 c #040367", ".8 c #050467", "#t c #070663", "ah c #080762", "#3 c #090966", "#y c #0a0a5f", "#0 c #0a0a65", "af c #0b0a66", ".V c #0c0c66", ".K c #0d0c67", "#1 c #0e0d69", ".4 c #0e0e65", "#w c #141369", "#h c #14145f", ".Q c #141462", "#2 c #171668", ".Y c #1d1c63", ".M c #1e1d5e", "#5 c #1e1e66", ".O c #201e63", "#K c #201f62", "ai c #27285e", "#N c #29285d", "#L c #2b2b6f", "#O c #2c2c59", ".D c #313068", ".u c #31306a", ".X c #323265", ".J c #333276", "#J c #34345c", "#u c #39385c", "#P c #3a3a68", "ao c #3a3b68", ".n c #3d3d65", ".L c #434365", ".C c #444369", ".B c #44446f", ".Z c #494970", "#M c #4b4b71", "#i c #4c4c73", "#B c #4d4b75", ".R c #4d4c76", "#R c #4f4e6e", ".p c #4f4e70", "#F c #4f4f6d", ".t c #4f506a", ".A c #515072", ".j c #515178", ".N c #52526a", ".E c #52526f", ".v c #53526d", "#6 c #545364", ".5 c #555571", "#U c #56566b", "#j c #56566f", "#l c #57567c", ".P c #5a5972", "#C c #5a5a6e", "#V c #5b5b70", ".w c #5c5c6e", "#T c #5e5f73", "#W c #616073", "#Z c #616177", "#q c #61617a", "#p c #626275", "## c #626282", "#n c #63636f", "#m c #646473", ".q c #6b6b71", "#. c #6b6b72", "#v c #6f6f83", ".W c #70706e", "#z c #727272", ".k c #767579", "#G c #76757f", ".s c #7a7a85", "#k c #817f7a", ".9 c #828388", ".m c #868589", "#o c #868788", "#a c #8a8a81", ".0 c #8b8b82", "#S c #909081", "#X c #9d9e85", "#H c #a7a790", "#r c #bab996", "QtQtQtQtQtQt.#.aQtQtQtQtQtQtQtQt", "QtQtQt.b.b.c.d.eQtQtQtQtQtQtQtQt", "QtQt.f.g.h.i.j.kQtQtQtQtQtQtQtQt", "QtQt.l.m.n.o.p.qQtQtQtQtQtQtQtQt", "QtQt.r.s.t.u.v.wQtQtQtQtQtQtQtQt", ".x.y.z.A.B.C.D.E.F.G.HQtQtQtQtQt", ".I.J.K.L.M.N.O.P.Q.R.SQtQtQtQtQt", ".T.U.V.W.X.Y.Z.0.1.2.3QtQtQtQtQt", ".T.U.4.5.6.7.8.9#.###a#b#c#d#e#f", ".T#g#h#i.U.U.U#j#k#l#m#n#o#p#q#r", "#s#t#u#v#w#x#y#z#A#B#C#D#E#F#G#H", "#I#J#K#L#M#N#O#P#Q#R#S#T#U#V#W#X", "#Y#Z#0.U#1#2#3#4#5#6#7#8#9a.a#aa", "abacadaeafagahaiajakalQtQtQtQtQt", "QtQtQtamanaoapaqQtQtQtQtQtQtQtQt", "QtQtQtQtarasatQtQtQtQtQtQtQtQtQt"}; GabeditSrc247/pixmaps/AtomToInsert.xpm0000644000175000017500000000142312173746617020311 0ustar alloucheallouche/* XPM */ static char *atomtoinsert_xpm[]={ "24 24 4 1", " c None", ". c #000000", "+ c #FFFFFF", "@ c #FF0000", " ", " ", " ... ... 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X + ( + P.s.w m A b.j l V.e.u v .M.M", ".M.M 9 %.Z ! ~ / ` ' & P J.m.7 H S.q.9 B .M.M", ".M.M .$ l q $ o O + @ # * 6 D.l.t.e n.t S .M.M", ".M.M e e g.6.3.&.o ` ' ] 5 Z.t.e D V.e .M.M", ".M.M.M d.: y p.6 z., w 6 V B K S.a .M.M.M.M", ".M.M.M.M.M v e y.% 7 8.9 F Z .M.M.M.M.M", ".M.M.M.M.M.M.M.M .5.+.O.t.q .M.M.M.M.M.M.M", ".M.M.M.M.M.M.M.M.M.M.M .M.M.M.M.M.M.M.M", ".M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M", ".M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M", ".M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M.M" }; GabeditSrc247/pixmaps/ConvertUnit24.xpm0000644000175000017500000000147512173746617020356 0ustar alloucheallouche/* XPM */ static char *convert_unit_xpm[]={ "24 24 7 1", "e c None", ". c None", "d c #000000", "a c #0000c0", "b c #008000", "c c #00ffff", "# c #ff0000", "...........##aabbccbbbdd", "...........##aabbccbbdbb", "...........##aabbccbdbbb", "...........##aabbccdbbbb", "...........##aabbcdccccc", "...........##aabbdcccccc", "...........##aabdbbbbbbb", "...........##aadbbbbbbbb", "...........##adaaaaaaaaa", "...........d#daaaaaaaaaa", "...........dd###########", "...........ddd##########", "...........eeeeeeeeeeeee", "########ddd.............", "#########dd.............", "aaaaaaaad#d.............", "aaaaaaada##.............", "bbbbbbdaa##.............", "bbbbbdbaa##.............", "ccccdbbaa##.............", "cccdcbbaa##.............", "bbdccbbaa##.............", "bdbccbbaa##.............", "dbbccbbaa##............."}; GabeditSrc247/pixmaps/AdjustH.xpm0000644000175000017500000000153512173746617017267 0ustar alloucheallouche/* XPM */ static char *adjust_h_xpm[]={ "24 24 9 1", "c c #000000", "a c #ff0000", "d c #1c1c1c", "b c #606060", "# c #6d6d6d", "g c #6e6e6e", "f c #898989", "e c #a4a4a4", ". c #c0c0c0", "........................", "........................", "........................", "........................", "........................", "....ccccc......ccccc....", "....ccccc......ccccc....", "....ccccc......ccccc....", ".aa.ccccc......ccccc....", "aaaaccccc......ccccc....", ".aa.cccccccccccccccc....", "....cccccccccccccccc....", "aaaaccccc......ccccc....", "....ccccc......ccccc....", "....ccccc......ccccc....", "....ccccc......ccccc....", "....ccccc......ccccc....", "....ccccc......ccccc....", "....ccccc......ccccc....", "........................", "........................", "........................", "........................", "........................"}; GabeditSrc247/pixmaps/O.xpm0000644000175000017500000001174112173746617016123 0ustar alloucheallouche/* XPM */ static char * o_xpm[] = { "24 20 250 2", " c None", ". c #676600", "+ c #838200", "@ c #939200", "# c #ACAB00", "$ c #B0AF00", "% c #B2B200", "& c #B4B200", "* c #A7A600", "= c #9D9C00", "- c #757300", "; c #A9A800", "> c #C8C600", ", c #D9D700", "' c #E5E200", ") c #E7E400", "! 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~ , { ] ^ ", " / ( _ : < [ } } | | | } [ ) < : 1 2 ", " 3 4 5 6 7 7 8 8 8 8 8 8 8 7 7 6 9 0 a ", " b c d e f g g g g g g g g g g g f h i e j ", " k l m n n o o o o o p q r s o o o t n t u v ", " w x y z A A A A z B C D E F G A A A A H I J K ", " L M N O O O O O P Q R S T U V W O O O O X Y Z ", " ` ...+.+.+.+.+.@.#.$.%.&.*.=.-.;.+.+.+.>.,.'.", " ).!.~.{.{.{.{.{.].^./.(._.:.<.[.}.{.{.{.|.1.2.", " 3.4.5.!.!.!.!.!.6.7.8.!.!.9.0.a.b.!.!.!.c.d.e.", " f.g.h.i.i.i.i.i.j.k.l.i.i.m.n.o.p.i.i.q.r.s.t.", " u.v.w.x.y.y.y.y.z.A.B.C.D.E.A.F.G.y.H.I.J.K. ", " L.M.N.O.P.P.P.Q.R.S.T.U.V.W.X.Y.Z.`. +.+++ ", " @+#+$+%+%+&+&+*+=+-+;+;+>+,+'+)+!+~+{+]+ ", " ^+/+(+_+_+_+_+:+<+[+}+|+1+2+3+4+5+6+7+ ", " 8+9+0+a+b+c+c+c+c+c+d+e+f+g+h+i+j+ ", " k+l+m+n+o+p+p+p+p+q+r+s+t+u+ ", " v+w+x+x+x+x+y+z+A+ "}; GabeditSrc247/pixmaps/Insert.xpm0000644000175000017500000000110612173746617017163 0ustar alloucheallouche/* XPM */ static char *insert_xpm[] = { "22 18 4 1", ". c None", "B c #000000", "W c #ffffff", "r c #ff00ff", "......................", "BBBBBBBBBBBBBBBBBBBBBB", "WBWBWBWBWBWBWBWBWBWBBW", "......................", ".........BB...........", ".......BBrB...........", ".....BBrrrB...........", "...BBrrrrrBBBBBBBBBBB.", "BBBrrrrrrrrrrrrrrrrrBB", ".BBBBrrrrrBBBBBBBBBBBB", "...BBBBrrrBBBBBBBBBBBB", ".....BBBBBBB..........", ".......BBBBB..........", ".........BBB..........", "......................", "BBBBBBBBBBBBBBBBBBBBBBB", "WBWBWBWBWBWBWBBWBWBWBWB", "......................."}; GabeditSrc247/pixmaps/Find.xpm0000644000175000017500000000124212173746617016600 0ustar alloucheallouche/* XPM */ static char * find_xpm[] = { "22 22 3 1", " c None s None", "@ c #222333", "% c #AAAAAA", " ", " @@@@@ @@@@@ ", " @@@ @@@ ", " @@@ @@@ ", " @@@@ @@@@ ", " @@@@@ @@@@@ ", " @@@@@@@@@@@@@@@@ ", " %%%%%%%%%%%%%%%%%% ", " @@%@@@@@@@@@@@@%@@ ", " @@%@@@@@@@@@@@@%@@ ", " @@%@@@@@%%@@@@@%@@ ", " @@%@@@@@@@@@@@@%@@ ", " @@%@@@@@@@@@@@@%@@ ", " %%%%%%%%%%%%%%%%%% ", " @@@@@@ @@@@@@ ", " @@@@@@ @@@@@@ ", " @@@@@@ @@@@@@ ", " @@@@@@ @@@@@@ ", " @@@@@@ @@@@@@ ", " ", " ", " "}; GabeditSrc247/pixmaps/Adf.xpm0000644000175000017500000001126012173746617016413 0ustar alloucheallouche/* XPM */ static char * adf_xpm[] = { "32 32 160 2", " c None", ". c None", "# c #E9E8DF", "$ c #ECDDBB", "% c #ECDDBC", "& c #E8EAE2", "* c #EBDEBE", "= c #ECDCBA", "- c #E9E7DA", "; c #E7EFF2", "> c #E8EBE6", ", c #EBDFC1", "' c #ECDCB9", ") c #E9E6D6", "! c #E7EEF1", "~ c #E9E8DE", "{ c #EFBE64", "] c #BE963A", "^ c #88834F", "/ c #89834F", "( c #BF963B", "_ c #F0C068", ": c #E8EAE5", "< c #F0C372", "[ c #C79A3A", "} c #8C844D", "| c #868250", "1 c #B6923C", "2 c #EEBA5C", "3 c #EAE5D5", "4 c #E8ECEB", "5 c #F0C980", "6 c #CF9E3A", "7 c #A18A42", "8 c #CE982B", "9 c #AE8F3E", "0 c #ECB651", "a c #EAE1CA", "b c #E2AA40", "c c #51726C", "d c #145F8C", "e c #155F8C", "f c #55736A", "g c #E5AC40", "h c #EAB24A", "i c #637763", "j c #16608B", "k c #456E72", "l c #DAA53B", "m c #EFB854", "n c #757D59", "o c #18608A", "p c #34697B", "q c #9F8A43", "r c #376A79", "s c #CE9E39", "t c #EBE0C4", "u c #52726C", "v c #1A6189", "w c #5E7665", "x c #B08F3A", "y c #416D74", "z c #C09432", "A c #2E677E", "B c #E7AE42", "C c #E7EEEF", "D c #E8EAE3", "E c #C09637", "G c #B99236", "H c #BA9235", "I c #DD9D23", "J c #256483", "K c #A98D3E", "L c #376A7A", "M c #226384", "N c #54736A", "O c #91854B", "P c #8C844E", "Q c #948749", "R c #396A79", "S c #787E58", "T c #B39039", "U c #5D7666", "V c #5D7566", "W c #EFCF91", "X c #EBDEC0", "Y c #8E844C", "Z c #968748", "` c #406D75", " . c #30677E", ".. c #5B7567", "+. c #A38B41", "@. c #5C7567", "#. c #EFCF93", "$. c #EEA522", "%. c #BF9433", "&. c #988747", "*. c #17608B", "=. c #BB9334", "-. c #236484", ";. c #AD8E3C", ">. c #33697C", ",. c #2A6680", "'. c #978748", "). c #1D6287", "!. c #978847", "~. c #F0C26E", "{. c #617764", "]. c #AE8E3B", "^. c #496F70", "/. c #C29531", "(. c #A18A43", "_. c #32687C", ":. c #B49138", "<. c #1F6286", "[. c #36697A", "}. c #EAB147", "|. c #E7EEF0", "1. c #E8AF45", "2. c #627763", "3. c #E9B047", "4. c #EDB652", "5. c #707B5C", "6. c #E0A93F", "7. c #F0BC5E", "8. c #838152", "9. c #4F716D", "0. c #D5A23B", "a. c #EAE2CD", "b. c #E8EAE4", "c. c #F0C472", "d. c #CA9C3A", "e. c #988847", "f. c #CC9D3B", "g. c #F0C576", "h. c #E8ECEA", "i. c #F0C87F", "j. c #D2A03B", "k. c #9A8846", "l. c #958748", "m. c #C4993A", "n. c #EFC068", "o. c #E9E8DD", "p. c #E7EDEE", "q. c #EFCE8E", "r. c #F4AD30", "s. c #A88D3F", "t. c #93864A", "u. c #E0A029", "v. c #F0BB5B", "w. c #EAE4D3", "x. c #EAE2CA", "y. c #E8EBE7", "z. c #E8ECE9", "A. c #EBE1C8", "B. c #E8EDEC", "C. c #EAE3D0", "D. c #EBE0C6", "E. c #E9E9E0", "F. c #F1F6F8", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 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", ". . * P d d d d d d d d Q y d d d R S S T U d d d d d d V W . . ", ". . X Y d d d d d d d d Z ` d d d .........d d d d d d w #.. . ", ". . > $.z %.&.d d d d *.=.-.d d d d d d ;.>./ ,.d '.).d !.* . . ", ". . . ~...d d d d d d {.].d d d d d d ^./.j (._.d :.<.[.}.|.. . ", ". . . D 1.w j d d j 2.3.4.5.o d d e c 6.7.8.K _.d :.9.0.a.. . . ", ". . . . b.c.d.'.e.f.g.: h.i.j.k.l.m.n.o.p.q.r.s.t.u.v.w.. . . . ", ". . . . . . > a x.y.. . . . z.a.A.b.. . . . B.C.D.E.; . . . . . ", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ", ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . "}; GabeditSrc247/pixmaps/ScaleDipole.xpm0000644000175000017500000000142612173746617020110 0ustar alloucheallouche/* XPM */ static char * scale_dipole_xpm[] = { "24 24 4 1", ". c None", "# c #800000", "a c #c00000", "b c #ff0000", "..................###...", ".................#####..", ".................#####..", ".................#####..", "...........aa...bb###...", ".........aaaaaabbb......", ".......aaaa..aabb.......", ".......aa....bbb........", ".......aa...bbb.........", ".......aaa.bbb..........", ".........aabb...........", ".........baaa...........", "........bbb.aa..........", ".......bbb...aaa........", "......bbb.....aa........", ".....bbb......aa........", "....bbb.aa..aaaa........", "...bbb..aaaaaa..........", "..bbb.....aa............", "..bb....................", "........................", "........................", "........................", "........................"}; GabeditSrc247/pixmaps/Dalton.xpm0000644000175000017500000000121612173746617017142 0ustar alloucheallouche/* XPM */ static char * dalton_xpm[] = { "22 22 2 1", " c None", ". c #0f0e68", " ", " ", " . . . .. ", " . . . . . ", " . . . . . ", " . .. . . ", " . . . . . ", " . . . . . . ", " .. .. .. .. .. .. ", " ", ". ", " . . . . .. . ", " . . . . . . ", " . . . . .. . ", " . . . . . . ", " . . . . .. ", " . . .. . .. ", " ", " ", " ", " ", " "}; GabeditSrc247/pixmaps/Mopac.xpm0000644000175000017500000000140312173746617016756 0ustar alloucheallouche/* XPM */ static char * mopac_xpm[] = { "24 24 3 1", "a c #005555", "b c #303030", ". c #ff5500", "........................", "....bbb.....bbb.........", "....bb.b...b.bb.........", "....bb..b.b..bb.........", "....bb...b...bb.........", "....bb.......bb.........", "....bb.......bb.........", "........................", "...........bbbbbb.......", ".........bb......bb.....", "........bb........bb....", ".......bb..........bb...", "........bb........bb....", ".........bb......bb.....", "...........bbbbbbb......", "........................", "..............bbbbbbbb..", "..............bb.....bb.", "..............bb......bb", "..............bb.....bb.", "..............bbbbbbbb..", "..............bb........", "..............bb........", "..............bb........"}; GabeditSrc247/pixmaps/Home.xpm0000644000175000017500000000174112173746617016614 0ustar alloucheallouche/* XPM */ static char* home_xpm[]={ "21 18 33 1", "a c #8e8a8e", "D c #79869e", "n c #9696ae", "C c #a6a2a6", "l c #961408", "p c #595128", "h c #cf5528", "d c #b6b2b6", "j c #ff8e08", "# c #bec3cf", "w c #808000", "k c #413841", "y c #717571", "b c #aeaeb6", "A c #b6aeb6", "o c #616161", "i c #797979", "u c #202020", "c c #aeb2cf", "f c #ae6161", "v c #ffb610", "B c #666666", "r c #ffff00", ". c None", "m c #690808", "x c #000018", "E c #c4c4c4", "e c #be2020", "t c #717986", "z c #202851", "g c #867986", "s c #3d3b3d", "q c #aeb228", ".....................", ".....................", ".....................", ".........#abc...d....", "........#aefccd......", ".......#ghhhfccd.....", "......cihhhjhfbc.....", ".....cklheeeeemn.....", ".....opqqrrrqqqs.....", ".....tqpurvrwxqyn....", ".....nqpzqlwwzqfc....", ".....nqszqhqpzqyc....", ".....nqqqqlqrwryA....", ".....npvvwlpvvqBA....", ".....CgtttaDtttnC....", ".....................", "...................E.", "....................."}; GabeditSrc247/pixmaps/Knot.xpm0000644000175000017500000000134612173746617016640 0ustar alloucheallouche/* XPM */ static char * knot_xpm[] = { "24 23 3 1", " c #FFFFFF", ". c #2E8B57", "+ c #2E8B57", " .. ++++", " ....... +++++", " .......... +++++++", "+ ............. ++++++", "+++ ............. ++ ", "+++ ............. 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", " ", " ", " "}; GabeditSrc247/pixmaps/MPQC.xpm0000644000175000017500000001302712173746617016464 0ustar alloucheallouche/* XPM */ static char *mpqc_xpm[]={ "25 25 266 2", "Qt c None", "bX c #190909", "bY c #1b0b0b", "#H c #200c0c", "cb c #202020", "bC c #210d0d", "b1 c #212121", "#l c #240e0e", "#k c #260f0f", "ca c #262626", "bj c #291111", ".5 c #2a1010", "#G c #2b1515", "b8 c #2b2b2b", "#I c #2e1212", "#p c #2e1717", "bx c #2e2e2e", "bZ c #301f1f", "cc c #303030", "bD c #331414", ".9 c #331717", "#m c #351515", "aZ c #351f1f", "b2 c #353535", "al c #371919", "aU c #373737", "#n c #381616", "bc c #383838", "bW c #3a3030", "bB c #3a3333", "ag c #3a3a3a", "aG c #3b1717", "a0 c #3b1818", "b0 c #3d3636", "b9 c #3d3d3d", ".T c #3e1919", "bJ c #3e3333", ".4 c #402f2f", "bE c #411a1a", ".u c #422020", "b7 c #424242", ".7 c #431b1b", "#. c #442222", "bk c #451b1b", "bd c #454545", "#J c #461c1c", "bI c #471c1c", "bF c #481d1d", "bU c #484848", ".6 c #491d1d", "#K c #491f1f", "#1 c 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"24 24 3 1", ". c None", "# c #000080", "a c #00c000", "........................", "....................#...", "...................#....", "..................#.....", ".................#......", "................#.......", "...............#........", "..............#.........", ".............#..........", "............#...........", "...........a............", "..........a.............", ".........a..............", "........a...............", ".......a................", "......a.................", ".....a..................", "....a...................", "...a....................", "..a.....................", ".a......................", "........................", "........................", "........................"}; GabeditSrc247/pixmaps/Yes.xpm0000644000175000017500000000750012173746617016463 0ustar alloucheallouche/* XPM */ static char* yes_xpm[]={ "20 20 186 2", ".C c #040404", "ab c #829d7a", "am c #427732", "#. c #d1e0cd", "#r c #4b8639", ".8 c #d2e0cd", "#Y c #719166", "ah c 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GabeditSrc247/pixmaps/Select.xpm0000644000175000017500000000136212173746617017142 0ustar alloucheallouche/* XPM */ static char * select_xpm[] = { "24 24 2 1", "b c None", ". c #505050", ".....b......b.....b.....", ".....b......b.....b.....", ".....b......b.....b.....", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", "bbbbbbbbbbbbbbbbbbbbbbbb", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", "bbbbbbbbbbbbbbbbbbbbbbbb", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", "bbbbbbbbbbbbbbbbbbbbbbbb", "...bbbbbbbbbbbbbbbbbb...", "...bbbbbbbbbbbbbbbbbb...", ".....b......b.....b.....", ".....b......b.....b.....", ".....b......b.....b....."}; GabeditSrc247/pixmaps/Orca.xpm0000644000175000017500000001156712173746617016617 0ustar alloucheallouche/* XPM */ static char * orca_xpm[] = { "24 24 230 2", " c #FFFFFF", ". c #A7A7A7", "+ c #2F2F2F", "@ c #151515", "# c #3D3D3D", "$ c #C5C5C5", "% c #C7C7C7", "& c #2B2B2B", "* c #343434", "= c #797979", "- c #FEFEFE", "; 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> , ' ) ! ~ & { ", "] ^ / ( _ : < [ } | 1 } 2 3 4 5 6 7 2 8 ^ 9 0 ", "a ^ b c } . 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alloucheallouche/* XPM */ static char * selectall_xpm[] = { "24 24 5 1", " c None", ". c #000000", "+ c #FFFFFF", "@ c #CCCCCC", "# c #CCCCFF", " .......... 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static char * open_babel_xpm[] = { "24 24 138 2", " c None", ". c #D7D7D7", "+ c #CBCBCB", "@ c #C8C8C8", "# c #CDCDCD", "$ c #CCCCCC", "% c #C6C6C6", "& c #C9C9C9", "* c #EEEEEE", "= c #FFFFFF", "- c #B7B7B7", "; c #B3B3B3", "> c #B2B2B2", ", c #919191", "' c #B5B5B5", ") c #F3F3F3", "! c #B4B4B4", "~ c #B1B1B1", "{ c #A7A7A7", "] c #9A9A9A", "^ c #C3C3C3", "/ c #5C5C5C", "( c #707070", "_ c #8A8A8A", ": c #565656", "< c #6A6A6A", "[ c #575757", "} c #6E6E6E", "| c #C4C4C4", "1 c #A0A0A0", "2 c #696969", "3 c #6D6D6D", "4 c #737373", "5 c #616161", "6 c #646464", "7 c #EDEDED", "8 c #787878", "9 c #6C6C6C", "0 c #636363", "a c #000000", "b c #444444", "c c #5E5E5E", "d c #555555", "e c #4C4C4C", "f c #C1C1C1", "g c #9D9D9D", "h c #434343", "i c #8F8F8F", "j c #484848", "k c #FDFDFD", "l c #4E4E4E", "m c #757575", "n c #505050", "o c #202020", "p c #F6F6F6", "q c #D4D4D4", "r c #7B7B7B", "s c #999999", "t c #686868", "u c #1D1D1D", "v c #969696", "w c #8B8B8B", "x c #151515", "y c 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alloucheallouche/* XPM */ static char * psicode_mini_xpm[] = { "16 12 27 1", " c None", ". c #333885", "+ c #49488D", "@ c #48498D", "# c #2C3687", "$ c #263083", "% c #323A88", "& c #283284", "* c #3A3F8B", "= c #323785", "- c #454990", "; c #444489", "> c #605995", ", c #4E4989", "' c #353B8B", ") c #515599", "! c #605F9B", "~ c #5A5C9B", "{ c #4B4D90", "] c #363F8E", "^ c #414A94", "/ c #424B92", "( c #404893", "_ c #273283", ": c #2D398D", "< c #37408F", "[ c #323B8B", " ", " .+@# $ ", " % & ", " * = ", " - ;>,' ", " )!~{] ", " ^/( ", " _: ", " < ", " [ ", " # ", " "}; GabeditSrc247/pixmaps/Ok.xpm0000644000175000017500000000246212173746617016276 0ustar alloucheallouche/* XPM */ static char *ok_xpm[] = { /* width height num_colors chars_per_pixel */ " 20 20 47 1", /* colors */ ". c #000000", "# c #0e0f0d", "a c #10120f", "b c #383c34", "c c #393e35", "d c #3e4339", "e c #40453c", "f c #41473d", "g c #42483e", "h c #4c5247", "i c #4e5549", "j c #4f564a", "k c #51574b", "l c #52594c", "m c #555d50", "n c #575e51", "o c #585f52", "p c #5b6255", "q c #606859", "r c #616a5b", "s c #636b5c", "t c #687161", "u c #6a7363", "v c #707a69", "w c #727c6a", "x c #798371", "y c #7b8572", "z c #7c8774", "A c #7e8875", "B c #818c79", "C c #838e7a", "D c #8a9580", "E c #8f9b85", "F c #909c87", "G c #929e88", "H c #94a08a", "I c #95a28b", "J c #97a48d", "K c #99a68e", "L c #9ca992", "M c #9eab93", "N c #aab89e", "O c #adbba1", "P c #b2c1a6", "Q c #b6c6aa", "R c None", "S c #d5e7c7", /* pixels */ "RRRRRRRRRRRRRRRRRRRR", "RRRRRRRRRRRaaaaaaaRR", "RRRRRRRRRR.QQQOMMIaR", "RRRRRRRRRRaQSLIIIAaR", "RRRRRRRRRRaQQIIIIAaR", "RRRRRRRRRRaQIIHIIAaR", "RRRRRRaRRRaQIMIIIAaR", "RRRRRayaRRaQIIIIIAaR", "RRRRaQsaaaaQIIICrvaR", "RRRaQNynnnorstxJPoaR", "RRaQJIIIIJJJJKIwgaRR", "RaQKIIIIIIIIIDqfaRRR", "aQLJIIIIIIIIBpeaRRRR", "RaiFIIIIIIIzmdaRRRRR", "RRaiGIIIIHzlcaRRRRRR", "RRRahFEzyujcaRRRRRRR", "RRRRakj#aaaaRRRRRRRR", "RRRRRabaRRRRRRRRRRRR", "RRRRRRaRRRRRRRRRRRRR", "RRRRRRRRRRRRRRRRRRRR" }; GabeditSrc247/pixmaps/QChemMini.xpm0000644000175000017500000000121212173746617017527 0ustar alloucheallouche/* XPM */ static char * qchem_mini_xpm[] = { "16 16 18 1", "m c #13ebff", "j c #1de2ff", "l c #27d8ff", "k c #31ceff", "f c #343d47", "c c #394b5e", "o c #3bc5ff", "i c #3ca0d1", "g c #3d5875", "a c #42658c", "h c #44bbff", "n c #45bbff", "b c #4672a3", "# c #4b80ba", "p c #4eb1ff", "d c #4f8dd1", "e c #549ae8", ". c #58a8ff", "..........#a....", ".........bcab...", "........bdaedb..", ".......bd.ea.db.", "......dba#b.ae..", ".....b.dac..ae..", "....d.acfbaa....", "...bd.ecddae....", "...g....ae......", "...db...ee......", ".d#adb#a........", "hi#a.d#e........", "j...g...........", "j..bfd..........", "hklm............", ".nop............"}; GabeditSrc247/pixmaps/RotateZ.xpm0000644000175000017500000000141612173746617017313 0ustar alloucheallouche/* XPM */ static char *rotatez_xpm[]={ "24 24 4 1", ". c None", "# c #000000", "b c #ff0000", "a c #ffffff", "........................", "........................", "........................", ".........#..............", "........#...............", ".......#######..........", "........#.....##........", ".........#.....##.......", ".................#......", ".................#......", "...#......aa.....#......", "...#......bb......#.....", ".........bbaa.....#.....", "...#.....bbaa.....#.....", "...#......bb......#.....", "....#.............#.....", "....#............#......", "....#...........##......", ".....##.........#.......", "......##.....###........", "........##.##...........", "........................", "........................", "........................"}; GabeditSrc247/pixmaps/H.xpm0000644000175000017500000000212112173746617016104 0ustar alloucheallouche/* XPM */ static char*H[]={ "21 18 41 1", "E c #bebebe", "e c #8e8a8e", "M c #79869e", "s c #9696ae", "b c #cfc7cf", "L c #a6a2a6", "q c #961408", "u c #595128", "l c #cf5528", "h c #b6b2b6", "G c #bebabe", "o c #ff8e08", "d c #bec3cf", "B c #808000", "p c #413841", "D c #717571", "f c #aeaeb6", "I c #b6aeb6", "t c #616161", "# c #cfd3cf", "n c #797979", "z c #202020", "g c #aeb2cf", "j c #ae6161", "A c #ffb610", "K c #666666", "w c #ffff00", "a c None", "r c #690808", "C c #000018", "m c #c4c4c4", "c c #cccccc", "H c #c7bac7", "J c #b9b9b9", "i c #be2020", ". c #dcdcdc", "y c #717986", "F c #202851", "k c #867986", "x c #3d3b3d", "v c #aeb228", ".#a###############aaa", "aaaaaaaaaaaaaaaaaaaba", "caaaaaaaaaaaaaaaaaaba", "caaaaaaaadefgaaahaaba", "caaaaaaadeijgghaaaaca", "caaaaaadkllljgghaaaca", "maaaaagnllloljfgaaama", "maaaagpqliiiiirsaaama", "maaaatuvvwwwvvvxaaama", "maaaayvuzwAwBCvDsaaEa", "maaaasvuFvqBBFvjgaaGa", "HaaaasvxFvlvuFvDgaaGa", "GaaaasvvvvqvwBwDIaaJa", "GaaaasuAABquAAvKIaaJa", "JaaaaLkyyyeMyyysLaaha", "Jaaaaaaaaaaaaaaaaaaha", "Gaaaaaaaaaaaaaaaaaama", "aaaaaaaaaaaaaaaaaaaaa"}; GabeditSrc247/pixmaps/Exit.xpm0000644000175000017500000000560112173746617016634 0ustar alloucheallouche/* XPM */ static char *exit_xpm[]={ "24 24 103 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GabeditSrc247/pixmaps/Error.xpm0000644000175000017500000002564212173746617017023 0ustar alloucheallouche/* XPM */ static char* error_xpm[]={ "48 48 395 2", "bX c #cc9d30", ".e c #b52514", "ef c #842a24", ".Y c #a5291b", "dE c #982e25", "dx c #a63b31", ".M c #a8291b", "#2 c #942417", "cQ c #ad291b", "#L c #962417", "eb c #8b2921", "cX c #87281e", "#J c #ac3123", "bO c #d2a435", "an c #a02d22", "a4 c #a12d22", "am c #a22d22", "aX c #d8a733", "ae c #9d2314", "aY c #d2a332", "by c #d3a332", ".t c #a22314", "c3 c #983129", "cL c #a53e35", "#b c #a82314", "dY c #832c25", "cv c #9d3129", "dg c #9e3129", "b3 c #cfa53e", "cA c #98271b", "aZ c #c89b30", "ax c #99271b", ".3 c #a82211", ".C c #a92211", "ck c #9c271b", "aj c #9d271b", "#i c #aa3427", ".B c #ac2211", "bG c #9e3026", "cK c #9f3026", "dv c #66221d", "cR c #a2271b", "bs c #a13026", "aS c #dfb445", ".# c #ee301a", "cx c #6c221d", "cd c #d2aa48", "a6 c #902b22", "cc c #cfa338", "aW c #d9ac32", "#v c #a22618", "cj c #a32618", "c9 c #a3382e", "ea c #81261e", ".V c #a62618", "bD c #c59c39", "cF c #902a1f", "#Y c #9e2e20", "ak c #a8382e", "bA c #d5a533", "dJ c #9b2a1f", "bZ c #ca9e34", "#P c #a9372b", "dO c #9d332a", ".s c #952011", ".S c #962011", "cM c #9f332a", "#C c #a02a1f", "dw c #a12a1f", "b9 c #cd8622", "c# c #cb9d31", "ay c #92251b", "ed c #942e26", "aw c #a2291c", "dK c #a23b32", "av c #af3f33", "#k c #a4291c", "dq c #972e26", "bv c #ee321b", "#N c #a5291c", "dM c #982e26", "bw c #e0b234", "e. c #6b241e", "c6 c #a8291c", "#q c #b62412", "aq c #dd2d17", "#3 c #962418", "bf c #d2a539", "cH c #982d23", "dn c #a73a2f", "ct c #9c2d23", ".0 c #d02813", "da c #9f2d23", "bY c #d1a436", "aF c #88281f", "do c #a02d23", "dk c #4e1a16", "bd c #d2a436", "bb c #d7a734", "aa c #fa3118", "bC c #c79d37", "b8 c #b62819", "e# c #401512", "a0 c #d1a333", "#r c #ac3021", "#9 c #a02c20", "di c #9f3e36", ".j c #c62c1a", "#R c #a32c20", "c2 c #a23e36", "bN c #cc9f32", "d7 c #9a312a", "dS c #33100e", "bn c #d1a230", "aN c #dfae28", "ac c #a42212", ".q c #a52212", "bS c #d0a53f", "a7 c #bd2716", ".E c #a62212", "cO c #8b2c26", "b. c #daae39", ".R c #a72212", ".p c #a82212", "df c #9d3027", "#j c #aa3428", "bU c #9e3027", "aM c #e0ad25", "dl c #ad2b1d", "#V c #ae2212", "bF c #a13027", "ec c #8f2b23", "bK c #dfad36", ".l c #c32613", "db c #a12f24", "cG c #a22f24", "a1 c #d4a637", "bE c #c49c3a", ".x c #b32a1a", "ei c #581c17", ".k c #dd2a14", "aV c #d9a832", "#g c #a52516", ".u c #a72516", "d0 c #85251c", "#6 c #a8372c", "cm c #a9372c", "dt c #9d332b", "#T c #9e2a20", "eh c #36120f", "dh c #9f332b", "#D c #a02a20", "aH c #a92413", "aT c #ddb03a", "ar c #af2413", "#m c #a1291d", "dm c #a4291d", "ai c #902419", "dR c #6d241f", "dL c #90362f", "dZ c #5c1f1b", ".9 c #a5281a", ".1 c #b32310", "cZ c #982d24", "d3 c #9c2d24", "cz c #ab281a", "ca c #d1a437", "bq c #d6a735", "cq c #992c21", "ao c #9b2c21", "#t c #9c2316", "d# c #9c2c21", "b1 c #d4aa44", "#s c #ac3022", "a9 c #dbac2e", "a. c #a02c21", "ap c #7d231c", "#8 c #a32c21", "#U c #8c271d", ".h c #b42717", "bp c #daac3f", "d8 c #933028", "cw c #953028", "aI c #d48d1d", "dF c #963028", "b4 c #cfa540", "#B c #a42b1e", "as c #a62213", "cu c #a53d34", "d9 c #832b24", ".d c #ba2614", "dB c #722620", "b7 c #892b24", "c4 c #752620", "aC c #a93f2f", ".2 c #a92110", "dd c #9d2f25", "af c #aa3326", ".8 c #ab3326", "bh c #9f2f25", "aJ c #e4af21", ".N c #ad2a1b", "cI c #a02f25", "bg c #a12f25", "a2 c #d3a638", "d. c #a1372d", ".7 c #a62517", ".U c #a72517", "bP c #d6ab42", "dI c #361210", "#E c #99291e", "#c c #a72414", "cU c #9a291e", "#W c #a82414", ".6 c #9b2013", "dQ c #8d2e28", "c. c #dcb03b", "#z c #a9362a", "d6 c #9d3229", "ds c #9e3229", "cC c #9f291e", "cf c #a03229", "#n c #a1291e", "bV c #912d25", "aL c #e1ae24", "bH c #942d25", "ag c #a3281b", ".A c #b12311", "ch c #7f2821", "de c #972d25", ".X c #a5281b", ".m c #b32311", ".P c #b92311", "d2 c #972c22", ".K c #a62718", "cr c #992c22", ".v c #a92718", "cb c #cba037", "al c 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", " ~ { ] ^ / ( + _ . : < [ $ ", " } | 1 2 3 4 5 6 7 8 9 . 0 a ", " b c d e f g h i j k [ l m n ", " o p q r s t ! u ' v w . x y * ", " t z A B C D w E 6 F o % 6 G H ", " I J A K ' L M 7 N O P Q R S S T U ", " V p W X l Y Z ` ...+.@.#.$.%.&.*.=.-. ", " ;.>.,.'.).!.n o ~.{.].^./.(._.:.<.[.}.6 * ", " |.1.2.3.m !.4.5.6.7.8.9.0.a.b.c.d.e.f.g.h. ", " i.j.V L k.l.m.g.n.o.p.q.r.s.e.f.t.u.v.w.x. ", " % y.y 6 8 6.z.A.B.C.D.E.e.F.G.H.I.J.}.K. ", " L.M. N.O.P.Q.R.S.T.U.V.W.X.Y.6 Z. ", " `. +.+++h.@+#+$+%+&+Z.w *+ ", " =+L.e.-+;+>+,+'+)+v !+~+ ", " i.z.{+]+^+/+(++ _+` ", " & x.:+z.6 % 6 <+ ", " 0 l.n [+ ", " ", " ", " "}; GabeditSrc247/pixmaps/Save.xpm0000644000175000017500000000333012173746617016616 0ustar alloucheallouche/* XPM */ static char *save_xpm[] = { /* width height ncolors chars_per_pixel */ "24 24 64 1", /* colors */ " c #000000", ". c #D0D5D6", "X c #A0BCC1", "o c #F2F6F7", "O c #F0F4F5", "+ c #899293", "@ c #495A5E", "# c #A8C1C5", "$ c #657376", "% c #D5DADA", "& c #A4ABAD", "* c #729096", "= c #779FA8", "- c #CFD8DA", "; c #EBF1F2", ": c #F6F6F6", "> c #F2F2F2", ", c #EAEAEA", "< c #A9B2B4", "1 c #E4E4E4", "2 c #A7B0B2", "3 c #E0E0E0", "4 c #DEDEDE", "5 c #D8D8D8", "6 c #D2D4D5", "7 c #94B2B9", "8 c #E4ECED", "9 c #B4B4B4", "0 c #4B575A", "q c #34464A", "w c #607A7F", "e c #C6CACC", "r c #87AAB2", "t c #3E4D50", "y c #536E75", "u c #BFD1D5", "i c #606364", "p c #E8EFF0", "a c #7EA4AC", "s c #E0E9EB", "d c #F5F8F9", "f c #8BADB5", "g c #486166", "h c #8F9A9B", "j c #FFFFFF", "k c #484848", "l c #F3F3F3", "z c #F1F1F1", "x c #E4ECEE", "c c #E9E9E9", "v c #E7E7E7", "b c #E1E1E1", "n c #DDDDDD", "m c #8C9394", "M c #465E63", "N c #BCC2C3", "B c #3A474A", "V c #AEC4C9", "C c #57696D", "Z c #EEF3F4", "A c #557278", "S c None", "D c #788A8D", "F c #CFDCDF", /* pixels */ "SSSSSSSSSSSSSSSSSSSSSSSS", "SSSSSSSSSSSSSSSSSSSSSSSS", "SSSSSSSSSSSSSSSSSSSSSSSS", "SSSSSSSSSSSSSS SSSSSSSS", "SSSSSSSSSSSS =@ SSSSSSS", "SSSSSSSSSS u#8= SSSSSSS", "SSSSSSSS u#ujZ=@ SSSSSS", "SSSSSS u#ujjjjs= SSSSSS", "SSSS rVujjjjjjdft SSSSS", "SSS 7VFjjjjjjjjjx= SSSSS", "SSS D7;jjjjjjjjjp=@ SSSS", "SSSS #sjjjjjjjos=== SSSS", "SSSS wr;jjjjOs==yy=@ SSS", "SSSSS XsjjOs==M0A=y= SSS", "SSSSS wrps==M&,1i=y=@ SS", "SSSSSS 7==yelzvbBa%39$ SSSS", "SSSSSSS A==.c26+k SSSSSS", "SSSSSSSS g=ynh SSSSSSSS", "SSSSSSSSS SSSSSSSSSS", "SSSSSSSSSSSSSSSSSSSSSSSS", "SSSSSSSSSSSSSSSSSSSSSSSS", "SSSSSSSSSSSSSSSSSSSSSSSS" }; GabeditSrc247/pixmaps/RenderStick.xpm0000644000175000017500000000140412173746617020135 0ustar alloucheallouche/* XPM */ static char *render_stick_xpm[]={ "24 24 3 1", ". c None", "# c #000080", "a c #00c000", "........................", "..................###...", ".................####...", "................#####...", "...............#####....", "..............#####.....", ".............#####......", "............#####.......", "...........#####........", "..........#####.........", ".........aaaaa..........", "........aaaaa...........", ".......aaaaa............", "......aaaaa.............", ".....aaaaa..............", "....aaaaa...............", "...aaaaa................", "..aaaaa.................", ".aaaaa..................", ".aaaa...................", ".aaa....................", "........................", "........................", "........................"}; GabeditSrc247/pixmaps/Gaussian.xpm0000644000175000017500000000062112173746617017472 0ustar alloucheallouche/* XPM */ static char* gaussian_xpm[]={ "16 16 2 1", ". c None", "# c #0000ff", "................", ".....######.....", "...#########....", "..####.....##...", ".####.......#...", ".####...........", ".####..#######..", ".####...........", ".####......#....", ".####.....###...", ".####....#...#..", ".#####...#.#.#..", ".########..#..##", "..######..#.#...", "...#######..####", "................"}; GabeditSrc247/pixmaps/MoveAtom.xpm0000644000175000017500000000142012173746617017445 0ustar alloucheallouche/* XPM */ static char* move_atom_xpm[]={ "24 24 4 1", "# c #c3c3c3", "b c #0000c0", ". c None", "a c #ff0000", "........................", ".#...#####..............", "....#aaaaa#.............", "...#abbbbba#............", "..#abbbbbbba##..........", ".#abbbbbbbbbaa#.........", ".abbbbbbbbbbbaa#........", ".abbbbbbbbbbba.a#.......", ".abbbbbbbbbbba..a#......", ".abbbbbbbbbbbaaa.a#.....", ".abbbbbbbbbbba##aa#.....", "..abbbbbbbbba...#a#.....", "...abbbbbbba.....aa#....", "....abbbbba.....#a#a#...", ".....aaaaa.....#a#.a.#..", ".......a##....#a#..a.#..", ".......aa#####a#...a.#..", ".......a.aaaaa#....a.#..", ".......#a#........a#.#..", "........#a#......a#.#...", ".........#a#....a#.#....", "..........#aaaaa#.#.....", "...........#######......", "........................"}; GabeditSrc247/pixmaps/ScaleBall.xpm0000644000175000017500000000140512173746617017543 0ustar alloucheallouche/* XPM */ static char * scale_ball_xpm[] = { "24 24 3 1", "# c #0000c0", ". c None", "a c #c00000", "........................", "........#######.........", "......###########.......", ".....#############......", "....#######aa######.....", "...######aaaaaa#####....", "..#####aaaa##aa######...", "..#####aa############...", ".######aa#############..", ".######aaa############..", ".########aa###########..", ".#########aaa#########..", ".###########aa########..", ".############aaa######..", ".#############aa######..", "..############aa#####...", "..######aa##aaaa#####...", "...#####aaaaaa######....", "....######aa#######.....", ".....#############......", "......###########.......", "........#######.........", "........................", "........................"}; GabeditSrc247/pixmaps/About.xpm0000644000175000017500000000114312173746617016772 0ustar alloucheallouche/* XPM */ static char * about_xpm[] = { "22 20 2 1", " c None", ". c #00FFFF", " ", " ", " .. 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"}; GabeditSrc247/pixmaps/ScaleStick.xpm0000644000175000017500000000142512173746617017750 0ustar alloucheallouche/* XPM */ static char * scale_stick_xpm[] = { "24 24 4 1", "# c #000080", ". c None", "a c #c00000", "b c #00c000", "........................", "...................##...", "..................###...", ".................###....", "...........aa...###.....", ".........aaaaaa###......", ".......aaaa..aa##.......", ".......aa....###........", ".......aa...###.........", ".......aaa.b##..........", ".........aabb...........", ".........baaa...........", "........bbb.aa..........", ".......bbb...aaa........", "......bbb.....aa........", ".....bbb......aa........", "....bbb.aa..aaaa........", "...bbb..aaaaaa..........", "..bbb.....aa............", "..bb....................", "........................", "........................", "........................", "........................"}; GabeditSrc247/pixmaps/SaveMini.xpm0000644000175000017500000000446412173746617017444 0ustar alloucheallouche/* XPM */ static char* savemini_xpm[]={ "24 24 66 2", ".S c #f4f4f4", ".w c #e1e3dc", ".e c #c5d8dc", ".6 c #a7b4b6", ".4 c #d6dcdd", ".H c #e9e9e9", ".y c #060605", ".c c #629da8", ".Q c #5c8791", ".t c #e5eced", ".h c #f9f9f9", ".a c #d8be6a", ".M c #e6e6e6", ".C c #294249", ".b c #8e7d45", ".3 c #4b5c61", ".2 c #b8b8b8", ".V c #e3e3e3", ".N c #aab6b8", ".J c #cdd1d3", ".u c #c6b273", ".m c #8db6be", ".f c #a8c7cb", ".Z c #6da4ae", ".B c #9ec2c7", ".g c #e9eeef", ".0 c #dce0e0", ".Y c #1e2a2d", ".7 c #d9dbdc", ".x c #45676e", ".# c #000000", ".R c #c2c8c9", ".9 c #2b2b2b", ".z c #f1f3f4", "## c #859597", ".n c #d5e1e4", ".v c #756020", ".l c #212f32", ".1 c #e5e5e5", ".p c #e9eef0", ".I c #45494a", ".A c #36575f", ".G c #ededed", ".k c #b1cad0", ".8 c #7d8a8c", ".s c #ebf0f1", ".o c #9a918b", ".T c #3b5055", ".F c #a4adaf", "#. c #e2e2e2", ".L c #eaeaea", ".O c #2b464d", ".d c #2c3d42", ".E c #385c64", ".X c #828c8d", ".r c #edf2f2", ".K c #f2f2f2", ".W c #dfdfdf", "Qt c None", ".q c #647f82", ".i c #f0f2f3", ".D c #2e3b3d", ".j c #7aabb6", ".U c #d5dfe0", ".P c #18292d", ".5 c #ececec", "QtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQt", "QtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQt", "QtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQt.#QtQtQtQt", "QtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQt.#.a.#QtQtQt", "QtQtQtQtQtQtQtQtQtQtQtQtQt.#.#QtQt.#.a.b.#QtQtQt", "QtQtQtQtQtQtQtQtQtQtQt.#.#.c.d.#.#.a.b.#QtQtQtQt", "QtQtQtQtQtQtQtQtQt.#.#.e.f.g.c.#.a.b.#QtQtQtQtQt", "QtQtQtQtQtQtQt.#.#.e.f.e.h.i.#.a.b.#QtQtQtQtQtQt", "QtQtQtQtQt.#.#.e.f.e.h.h.h.#.a.b.#QtQtQtQtQtQtQt", "QtQtQt.#.#.j.k.e.h.h.h.h.#.a.b.#.l.#QtQtQtQtQtQt", "QtQt.#.m.k.n.h.h.o.h.h.#.a.b.#.p.c.#QtQtQtQtQtQt", "QtQt.#.q.m.r.h.o.h.h.#.a.b.#.h.s.c.d.#QtQtQtQtQt", "QtQtQt.#.f.t.h.o.h.u.v.#.#.w.t.c.c.c.#QtQtQtQtQt", "QtQtQt.#.x.j.r.h.o.y.#.z.t.c.c.A.A.c.d.#QtQtQtQt", "QtQtQtQt.#.B.t.h.o.z.t.c.c.C.D.E.c.A.c.#QtQtQtQt", "QtQtQtQt.#.x.j.s.t.c.c.C.F.G.H.I.c.A.c.d.#QtQtQt", "QtQtQtQtQt.#.m.c.c.A.J.K.K.L.M.N.O.c.C.P.#QtQtQt", "QtQtQtQtQt.#.Q.j.c.R.S.T.U.H.V.W.X.c.l.#.#QtQtQt", "QtQtQtQtQtQt.#.m.c.A.K.Y.Z.0.1.2.3.#.#QtQtQtQtQt", "QtQtQtQtQtQt.#.E.c.c.4.5.6.7.8.9.#QtQtQtQtQtQtQt", "QtQtQtQtQtQtQt.#.O.c.A#.##.#.#QtQtQtQtQtQtQtQtQt", "QtQtQtQtQtQtQtQt.#.#.#.#.#QtQtQtQtQtQtQtQtQtQtQt", "QtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQt", "QtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQtQt"}; GabeditSrc247/pixmaps/RenderBallStick.xpm0000644000175000017500000000141012173746617020725 0ustar alloucheallouche/* XPM */ static char* render_ballstick_xpm[]={ "24 24 3 1", ". c None", "a c #0000ff", "# c #00c000", "................#####...", "...............#######..", "..............#########.", "..............#########.", "..............#########.", "..............#########.", "..............#########.", ".............#########..", "............#########...", "...........#####........", "..........a####.........", ".........aaa##..........", "........aaaaa...........", ".......aaaaa............", "..aaaaaaaaa.............", ".aaaaaaaaa..............", "aaaaaaaaa...............", "aaaaaaaaa...............", "aaaaaaaaa...............", "aaaaaaaaa...............", "aaaaaaaaa...............", ".aaaaaaa................", "..aaaaa.................", "........................"}; GabeditSrc247/pixmaps/NWChem.xpm0000644000175000017500000000732512173746617017051 0ustar alloucheallouche/* XPM */ static char * nwchem_xpm[] = { "23 22 165 2", " c #FAFAFA", ". c #F5F6F3", "+ c #DFE5D6", "@ c #C8D3B6", "# c #AEBF92", "$ c #92A96C", "% c #94AB6F", "& c #C0CDAB", "* c #E7EBE0", "= c #EDF0EA", "- c #C7D2B5", "; c #ACBD8F", "> c #91A86A", ", c #799649", "' c #63852B", ") c #5D8023", "! 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[ } | 1 ", " 2 3 3 4 5 6 ! ! ! ! ! ! ! ! 7 8 9 0 a b ", " c 3 3 3 3 d e f ! ! ! g h i j k k k l m ", " n 3 3 3 3 3 3 o p q r k k k s t u k v w ", " x 3 3 3 3 3 3 3 y k k k k k z A B C D E ", " F G 3 3 3 3 3 3 y k k k k H I J K k L ", " M N 3 3 3 3 3 3 y k k k O P Q R O k S ", " T U 3 3 3 3 3 3 y k k k V W X Y k k Z ", " ` .3 3 3 3 3 3 y k k ..+.@.#.$.k k %. ", " &.*.3 3 3 3 3 3 y k k =.-.;.>.k k k ,. ", " '.).3 3 3 3 3 3 y k k !.~.{.].k k k ^. ", " F /.3 3 3 3 3 y k (._.~.:.k k k k <. ", " [.}.|.1.3 3 3 y k k 2.3.Q k k 4.5.6. ", " 7.8.9.0.a.3 3 y k k O O ..b.c.d.e. ", " f.g.9.h.i.3 y k k k j.k.l.9.m.n.'. ", " '.}.9.o.p.y q.r.s.9.9.m.t.u.( ", " ( v.w.x.y.z.9.9.m.A.7.( ", " [.B.9.9.C.D.E. ", " F.g.G.H. "}; GabeditSrc247/pixmaps/AddBond.xpm0000644000175000017500000000123412173746617017214 0ustar alloucheallouche/* XPM */ static char *add_bond_xpm[]={ "22 22 3 1", ". c None", "a c #000000", "# c #ff0000", "......................", "......................", "......................", "......................", "......................", "...................##.", "..................##..", ".................##...", ".........###....##....", "........##..#..##.....", "..aaaaaaaaaaaaaaaaaaa.", "..aaaaaaaaaaaaaaaaaaa.", ".....##...#..#........", "....##...#.###........", "...##.....##..........", "..##..................", "..#...................", "......................", "......................", "......................", "......................", "......................"}; GabeditSrc247/pixmaps/ConvertUnit.xpm0000644000175000017500000000131212173746617020176 0ustar alloucheallouche/* XPM */ static char *convert_unit_xpm[]={ "22 22 6 1", "b c None", ". c None", "c c #000080", "d c #0000ff", "a c #800000", "# c #ff0000", "......................", "..................##..", ".................##a#.", "................##a##.", "...............##a##..", "...........a..##a##...", "...........ab##a##....", "...........aa#a##.....", "...........aaa##......", "...........aaaa.......", "...........aaaaaa.....", ".....cccccc...........", ".......cccc...........", "......ddccc...........", ".....ddcdcc...........", "....ddcdd.c...........", "...ddcdd..c...........", "..ddcdd...............", ".ddcdd................", ".dcdd.................", "..dd..................", "......................"}; GabeditSrc247/pixmaps/SaveAs.xpm0000644000175000017500000000337012173746617017106 0ustar alloucheallouche/* XPM */ static char *saveas_xpm[] = { /* width height ncolors chars_per_pixel */ "24 24 66 1", /* colors */ " c #000000", ". c #CDD1D3", "X c #294249", "o c #756020", "O c #D8BE6A", "+ c #2C3D42", "@ c #7AABB6", "# c #45494A", "$ c #EDF2F2", "% c #E1E3DC", "& c #D5E1E4", "* c #1E2A2D", "= c #E5ECED", "- c #385C64", "; c #A8C7CB", ": c #B1CAD0", "> c #F4F4F4", ", c #F2F2F2", "< c #6DA4AE", "1 c #212F32", "2 c #ECECEC", "3 c #EAEAEA", "4 c #E6E6E6", "5 c #E2E2E2", "6 c #F0F2F3", "7 c #2B2B2B", "8 c #859597", "9 c #AAB6B8", "0 c #EBF0F1", "q c #E9EEEF", "w c #4B5C61", "e c #C5D8DC", "r c #828C8D", "t c #B8B8B8", "y c #C6B273", "u c #45676E", "i c #629DA8", "p c #2E3B3D", "a c #36575F", "s c #060605", "d c #8E7D45", "f c #647F82", "g c #8DB6BE", "h c #5C8791", "j c #2B464D", "k c #D5DFE0", "l c #18292D", "z c #A7B4B6", "x c #DCE0E0", "c c #E9EEF0", "v c #F9F9F9", "b c #9EC2C7", "n c #EDEDED", "m c #D6DCDD", "M c #9A918B", "N c #E9E9E9", "B c #E5E5E5", "V c #E3E3E3", "C c #F1F3F4", "Z c #A4ADAF", "A c #7D8A8C", "S c #DFDFDF", "D c #3B5055", "F c #C2C8C9", "G c #D9DBDC", "H c None", /* pixels */ "HHHHHHHHHHHHHHHHHHHHHHHH", "HHHHHHHHHHHHHHHHHHHHHHHH", "HHHHHHHHHHHHHHHHHHH HHHH", "HHHHHHHHHHHHHHHHHH O HHH", "HHHHHHHHHHHHH HH Od HHH", "HHHHHHHHHHH i+ Od HHHH", "HHHHHHHHH e;qi Od HHHHH", "HHHHHHH e;ev6 Od HHHHHH", "HHHHH e;evvv Od HHHHHHH", "HHH @:evvvv Od 1 HHHHHH", "HH g:&vvMvv Od ci HHHHHH", "HH fg$vMvv Od v0i+ HHHHH", "HHH ;=vMvyo %=iii HHHHH", "HHH u@$vMs C=iiaai+ HHHH", "HHHH b=vMC=iiXp-iai HHHH", "HHHH u@0=iiXZnN#iai+ HHH", "HHHHH giia.,,349jiXl HHH", "HHHHH h@iF>DkNVSri1 HHH", "HHHHHH gia,* c #E6E6E6", ", c #DDDDDD", "' c #DBDBDB", ") c #F2F2F2", "! c #FCFCFC", "~ c #F4F4F4", "{ c #FBFBFB", "] c #E5E5E5", "^ c #F8F8F8", "/ c #F1F1F1", "( c #E7E7E7", "_ c #F3F3F3", ": c #EFEFEF", "< c #E1E1E1", "[ c #D8D8D8", "} c #EBEBEB", "| c #DFDFDF", "1 c #E8E8E8", "2 c #DADADA", "3 c #C9C9C9", "4 c #D3D3D3", "5 c #D2D2D2", "6 c #CDCDCD", "7 c #C7C7C7", "8 c #BDBDBD", " ........", " ..+@@@@#.", " .@.$@@@@%.", " .@#.&*=@@%.", ".....-@@;*%.", ".->,');!@~%.", ".@@+@@@{&]%.", ".@@^@@=/(>%.", ".@$&*_:(<[%.", ".@~$&}>|'[%.", ".@1](<2[#3%.", ".@<,'45678%.", ".#%%%%%%%%%.", "............"}; GabeditSrc247/utils/0000755000175000017500000000000012173746617014652 5ustar allouchealloucheGabeditSrc247/utils/Gaussian/0000755000175000017500000000000012173746617016424 5ustar allouchealloucheGabeditSrc247/utils/Gaussian/LoadLeveler/0000755000175000017500000000000012173746617020622 5ustar allouchealloucheGabeditSrc247/utils/Gaussian/LoadLeveler/submitg980000644000175000017500000001131112173746617022375 0ustar alloucheallouche#!/bin/ksh ################################################################### # # # Script ksh pour lancer un calcul Gaussian 98 en batch # # Auteur: A-R Allouche allouche@lasim.univ-lyon1.fr # # LASIM, Villeurbanne # # Ecriture : Janvier 2003 # # # ################################################################### nproc=$1 ; [ 0 = $# ] || shift jobtime=$1 ; [ 0 = $# ] || shift filename=$1 ; [ 0 = $# ] || shift if [ -z "$filename" ] || [ -z "$nproc" ] || [ -z "$jobtime" ] then clear echo " " echo "===========================================" echo " submitg98 " echo " Pour toutes questions contacter : " echo " A.R. Allouche allouche@lasim.univ-lyon1.fr" echo "===========================================" echo "vous devez fournir :" echo " - le nombre de microprocesseurs" echo " - le temps de calcul( hh:mm:ss)" echo " - le nom du fichier(y compris l'extension .com)" echo "-------------------------------------------" echo "Exemple:" echo " submitg98 4 2:00:00 h2.com " echo " fichier de donnees : h2.com" echo " Nombre de microprocesseurs : 4" echo " Temps de calcul(maximum) : 2 heurs" echo "===========================================" echo " " exit 1 fi filecom=$filename filename=${filecom%.com} if test ! -s "$filecom" then echo " " echo "============================================" echo "le fichier $filecom est introuvable(ou vide)" echo "============================================" echo " " exit 2 fi gscr=/tmpp/$NAME notifi="# @ notification=never" notifyuser="#" endof=EOF cat > $filename.cmd < \$PREFIX.\$SET.com <<$endof %Nproc=\$OMP_NUM_THREADS $endof cat \$SET.com >> \$PREFIX.\$SET.com timex \$g98root/g98/bsd/g98l < \$PREFIX.\$SET.com 2>&1 > \$SET.log # #------------------------------------------------------------- # operations a realiser apres l'execution de GAUSSIAN #------------------------------------------------------------- # destruction du scratch dir s'il a ete cree durant le run if (( EXISTE==0)) then echo "destruction du repertoire \$GAUSS_SCRDIR cree" rm -r \$GAUSS_SCRDIR fi EOF llsubmit $filename.cmd echo " " echo "===================================================================" echo " " echo "Un fichier $filename.cmd a ete cree pour lancer le calcul" echo "Ne pas effacer ce fichier avant la fin du calcul" echo " " echo "-------------------------------------------------------------------" echo " " echo "pour avoir des informations sur vos job taper : llq -u $NAME" echo " " echo "pour detruire un job taper : llcancel host.cluster.proc" echo " host.cluster.proc est fourni par llq" echo " " echo "pour avoir plus d'informations taper : llq -x -l -u $NAME" echo " " echo "-------------------------------------------------------------------" echo " " echo "Si vous avez des problemes de memoire, coder dans toto.com" echo "%Mem=160000000 ce qui correspobd a 1G de memoire" echo "#MaxDisk=500MB pour qu'il utilise de preference la memoire" echo " " echo "===================================================================" echo " " GabeditSrc247/utils/Gaussian/LoadLeveler/submitg030000644000175000017500000001131112173746617022357 0ustar alloucheallouche#!/bin/ksh ################################################################### # # # Script ksh pour lancer un calcul Gaussian 98 en batch # # Auteur: A-R Allouche allouche@lasim.univ-lyon1.fr # # LASIM, Villeurbanne # # Ecriture : Janvier 2003 # # # ################################################################### nproc=$1 ; [ 0 = $# ] || shift jobtime=$1 ; [ 0 = $# ] || shift filename=$1 ; [ 0 = $# ] || shift if [ -z "$filename" ] || [ -z "$nproc" ] || [ -z "$jobtime" ] then clear echo " " echo "===========================================" echo " submitg03 " echo " Pour toutes questions contacter : " echo " A.R. Allouche allouche@lasim.univ-lyon1.fr" echo "===========================================" echo "vous devez fournir :" echo " - le nombre de microprocesseurs" echo " - le temps de calcul( hh:mm:ss)" echo " - le nom du fichier(y compris l'extension .com)" echo "-------------------------------------------" echo "Exemple:" echo " submitg03 4 2:00:00 h2.com " echo " fichier de donnees : h2.com" echo " Nombre de microprocesseurs : 4" echo " Temps de calcul(maximum) : 2 heurs" echo "===========================================" echo " " exit 1 fi filecom=$filename filename=${filecom%.com} if test ! -s "$filecom" then echo " " echo "============================================" echo "le fichier $filecom est introuvable(ou vide)" echo "============================================" echo " " exit 2 fi gscr=/tmpp/$NAME notifi="# @ notification=never" notifyuser="#" endof=EOF cat > $filename.cmd < \$PREFIX.\$SET.com <<$endof %Nproc=\$OMP_NUM_THREADS $endof cat \$SET.com >> \$PREFIX.\$SET.com timex \$g03root/g03/bsd/g03l < \$PREFIX.\$SET.com 2>&1 > \$SET.log # #------------------------------------------------------------- # operations a realiser apres l'execution de GAUSSIAN #------------------------------------------------------------- # destruction du scratch dir s'il a ete cree durant le run if (( EXISTE==0)) then echo "destruction du repertoire \$GAUSS_SCRDIR cree" rm -r \$GAUSS_SCRDIR fi EOF llsubmit $filename.cmd echo " " echo "===================================================================" echo " " echo "Un fichier $filename.cmd a ete cree pour lancer le calcul" echo "Ne pas effacer ce fichier avant la fin du calcul" echo " " echo "-------------------------------------------------------------------" echo " " echo "pour avoir des informations sur vos job taper : llq -u $NAME" echo " " echo "pour detruire un job taper : llcancel host.cluster.proc" echo " host.cluster.proc est fourni par llq" echo " " echo "pour avoir plus d'informations taper : llq -x -l -u $NAME" echo " " echo "-------------------------------------------------------------------" echo " " echo "Si vous avez des problemes de memoire, coder dans toto.com" echo "%Mem=160000000 ce qui correspobd a 1G de memoire" echo "#MaxDisk=500MB pour qu'il utilise de preference la memoire" echo " " echo "===================================================================" echo " " GabeditSrc247/utils/Gaussian/Readme0000644000175000017500000000113512173746617017544 0ustar alloucheallouche/************************************************************************************************************************* * in PBS directory, you have a script (submitGaussian) for submit a Gaussian job under PBS batch (single processor) system * in LoadLeveler (IBM) directory, you have a script (submitGaussian) for submit a Gaussian job under LoadLeveler batch system * in LSF directory, you have a script (submitGaussian) for submit a Gaussian job under LSF batch system **************************************************************************************************************************/ GabeditSrc247/utils/Gaussian/LSF/0000755000175000017500000000000012173746617017050 5ustar allouchealloucheGabeditSrc247/utils/Gaussian/LSF/gauss0000644000175000017500000000030712173746617020115 0ustar alloucheallouche#!/bin/ksh GAUSS_SCRDIR=/scratch/$LOGNAME/$RANDOM export GAUSS_SCRDIR mkdir /scratch/$LOGNAME mkdir $GAUSS_SCRDIR /home/allouche/abinitio/g98/g98 $1 /bin/rm -r $GAUSS_SCRDIR/Gau* rmdir $GAUSS_SCRDIR GabeditSrc247/utils/Gaussian/LSF/submitGaussian0000644000175000017500000000247612173746617022002 0ustar alloucheallouche#!/bin/ksh if test -z "$1" then echo "+--------------------------------------------------------------+" echo "! !" echo "! submitGaussian command : !" echo "! !" echo "! This command is used to submit Gaussian job with LSF !" echo "! !" echo "! Syntax: submitGaussian QUEUE dataFile.com !" echo "! !" echo "! type - type of queues(G,GL) !" echo "! G : under 172800 seconds(default) !" echo "! GL : under 604800 seconds !" echo "! dataFile.com - name of the input gaussian file !" echo "! !" echo "+--------------------------------------------------------------+" exit fi type=$1 jobcom=$2 echo $jobcom if [ ! -f "$jobcom" ] then echo I can not open $jobcom file exit fi if test -z "$type" then type=G fi job=${jobcom%.com} bsub -q $type -J $job -o $job.out -e $job.err "/home/allouche/shell/gauss $job" exit GabeditSrc247/utils/Gaussian/SGE/0000755000175000017500000000000012173746617017042 5ustar allouchealloucheGabeditSrc247/utils/Gaussian/SGE/submitG030000644000175000017500000000767112173746617020555 0ustar alloucheallouche#!/bin/sh ################################################################### # # # Script ksh pour lancer un calcul G03 en batch # # Auteur: A-R Allouche allouche@lasim.univ-lyon1.fr # # LASIM, Villeurbanne # # Ecriture : Janvier 2006 # # # ################################################################### queue=$1 ; [ 0 = $# ] || shift filename=$1 ; [ 0 = $# ] || shift if [ -z "$filename" ] || [ -z "$queue" ] then clear echo " " echo "===========================================" echo " submitG03 " echo " Pour toutes questions contacter : " echo " A.R. Allouche allouche@lasim.univ-lyon1.fr" echo "===========================================" echo " Queue Duree # proc" echo " ========= ===== ======" echo " v12zlin1 96h 2" echo " v20zlin 96h 2" echo " v20zlin1 168h 2" echo " v22zlin 72h 4" echo " v40zlin 120h 4" echo " v12zlin1_1 96h 1" echo " v20zlin1_1 168h 1" echo "-------------------------------------------" echo "Vous devez fournir :" echo " - Le nom de la queue :" echo " - Le nom du fichier(y compris l'extension .com)" echo "-------------------------------------------" echo "Exemple:" echo " submitG03 v12zlin1 h2.com " echo " fichier de donnees : h2.com" echo " Queue : v12zlin1(96)" echo "===========================================" echo " " exit 1 fi filecom=$filename filename=${filecom%.com} [ $queue = "v12zlin1" ] && underqueue="gaussian2" && nproc=2 [ $queue = "v20zlin" ] && underqueue="gaussian2" && nproc=2 [ $queue = "v20zlin1" ] && underqueue="gaussian2" && nproc=2 [ $queue = "v22zlin" ] && underqueue="gaussian4" && nproc=4 [ $queue = "v40zlin" ] && underqueue="gaussian4" && nproc=4 [ $queue = "v12zlin1_1" ] && queue="v12zlin1" && underqueue="MONO" && nproc=1 [ $queue = "v20zlin1_1" ] && queue="v20zlin1" && underqueue="MONO" && nproc=1 DEFAULTDIR=`pwd` if test ! -s "$filecom" then echo " " echo "============================================" echo "le fichier $filecom est introuvable(ou vide)" echo "============================================" echo " " exit 2 fi g03filecom=g03$filecom endof=EOF cat > $filename.sh < $g03filecom <<$endof %Nproc=$nproc $endof fi cat $filecom >> $g03filecom echo "Run gaussian 03 : Queue = $queue/$underqueue " \$g03root/g03/g03 < "$DEFAULTDIR/$g03filecom" > $filename.log /bin/rm $g03filecom echo "Remove tmp dir : \$GAUSS_SCRDIR " /bin/rm -r \$GAUSS_SCRDIR /bin/rm $filename.sh EOF if [ $nproc != "1" ] then /usr/local/sge/bin/lx24-amd64/qsub -o $DEFAULTDIR -e $DEFAULTDIR -q $queue -pe $underqueue $nproc $filename.sh else /usr/local/sge/bin/lx24-amd64/qsub -o $DEFAULTDIR -e $DEFAULTDIR -q $queue $filename.sh fi echo " " echo "===================================================================" echo " " echo "Un fichier $filename.sh a ete cree pour lancer le calcul" echo "Ne pas effacer ce fichier avant la fin du calcul" echo " " echo "-------------------------------------------------------------------" echo " " echo "pour avoir des informations sur vos job taper : qstat " echo " " echo "pour detruire un job taper : qdel JobID" echo " JobID est le Job-Id fourni par qstat" echo " " echo "===================================================================" echo " " GabeditSrc247/utils/Gaussian/PBS/0000755000175000017500000000000012173746617017050 5ustar allouchealloucheGabeditSrc247/utils/Gaussian/PBS/submitGaussian0000644000175000017500000000533112173746617021773 0ustar alloucheallouche#!/bin/ksh ################################################################### # # # Script ksh pour lancer un calcul Gaussian en batch # # Auteur: A-R Allouche allouche@lasim.univ-lyon1.fr # # LASIM, Villeurbanne # # Ecriture : September 2004 # # # ################################################################### jobtime=$1 ; [ 0 = $# ] || shift filename=$1 ; [ 0 = $# ] || shift if [ -z "$filename" ] || [ -z "$jobtime" ] then clear echo " " echo "===========================================" echo " submitGaussian " echo " Pour toutes questions contacter : " echo " A.R. Allouche allouche@lasim.univ-lyon1.fr" echo "===========================================" echo "vous devez fournir :" echo " - le temps de calcul( hh:mm:ss)" echo " - le nom du fichier(y compris l'extension .com)" echo "-------------------------------------------" echo "Exemple:" echo " submitGaussian 2:00:00 h2.com " echo " fichier de donnees : h2.com" echo " Temps de calcul(maximum) : 2 heurs" echo "===========================================" echo " " exit 1 fi filecom=$filename filename=${filecom%.com} DEFAULTDIR=`pwd` g98root=/data/logiciels/Gaussian if test ! -s "$filecom" then echo " " echo "============================================" echo "le fichier $filecom est introuvable(ou vide)" echo "============================================" echo " " exit 2 fi endof=EOF cat > $filename.pbs < $filename.pbs < #include #include #include #include #ifndef G_OS_WIN32 #include #else #include #endif #define NBASIS 120 #define BSIZE 1024 typedef struct _Atom { char symb[10]; int nbas; char basisName[NBASIS][BSIZE]; }Atom; typedef struct _Basis { char name[BSIZE]; int nAtoms; char symbols[NBASIS][BSIZE]; }Basis; /***********************************************************************************/ #define NROW 18 #define NCOL 10 char *SymbAtoms[18][10]={ {"H" ,"Li","Na","K" ,"Rb","Cs","Fr","00","00","00"}, {"00","Be","Mg","Ca","Sr","Ba","Ra","00","X","00"}, {"00","00","00","Sc","Y" ,"La","Ac","00","00","00"}, {"00","00","00","Ti","Zr","Hf","00","00","00","00"}, {"00","00","00","V" ,"Nb","Ta","00","Ce","Th","00"}, {"00","00","00","Cr","Mo","W" ,"00","Pr","Pa","00"}, {"00","00","00","Mn","Tc","Re","00","Nd","U" ,"00"}, {"00","00","00","Fe","Ru","Os","00","Pm","Np","00"}, {"00","00","00","Co","Rh","Ir","00","Sm","Pu","00"}, {"00","00","00","Ni","Pd","Pt","00","Eu","Am","00"}, {"00","00","00","Cu","Ag","Au","00","Gd","Cm","00"}, {"00","00","00","Zn","Cd","Hg","00","Tb","Bk","00"}, {"00","B" ,"Al","Ga","In","Tl","00","Dy","Cf","00"}, {"00","C" ,"Si","Ge","Sn","Pb","00","Ho","Es","00"}, {"00","N" ,"P" ,"As","Sb","Bi","00","Er","Fm","00"}, {"00","O" ,"S" ,"Se","Te","Po","00","Tm","Md","00"}, {"00","F" ,"Cl","Br","I" ,"At","00","Yb","No","00"}, {"He","Ne","Ar","Kr","Xe","Rn","00","Lu","Lr","00"}, }; /***********************************************************************************/ static char** get_list_of_files(char* dirname, int* n) { DIR* dir; struct stat st; struct dirent *File; int nFiles = 0; char** filesList = NULL; dir = opendir(dirname); if(dir) { File = readdir(dir); while(File) { if( strlen(File->d_name)>0 && File->d_name[0] != '.' ) { char all_name[BSIZE]; printf("%s\n",File->d_name); sprintf(all_name,"%s%s%s",dirname,"/",File->d_name); stat(all_name,&st); if(!(st.st_mode & S_IFDIR)) { nFiles++; filesList = realloc(filesList, nFiles*sizeof(char*)); filesList[nFiles-1] = strdup(all_name); printf("allname = %s\n",all_name); } } File = readdir(dir); } closedir(dir); } *n = nFiles; return filesList; } /***********************************************************************************/ Basis* addOneBasis(Basis* listOfBasis, char* basis, char* atom) { int n = 1; int i,j; if(listOfBasis==NULL) { listOfBasis = malloc(1*sizeof(Basis)); listOfBasis[0].nAtoms = -1; } for(i=0;listOfBasis[i].nAtoms>=0; i++) { n++; if(strcmp(listOfBasis[i].name,basis)==0) { for(j=0;j=0; i++) { printf("%s : %d ",listOfAtoms[i].symb, listOfAtoms[i].nbas); for(j=0;j=0; i++) { printf("%s : ",listOfBasis[i].name); for(j=0;j=0; i++) { for(j=0;j= str && ((unsigned char)*s)=='\n'; s--) *s = '\0'; } /**********************************************/ void delete_last_spaces(char* str) { char *s; if(str == NULL) return; if (!*str) return; for (s = str + strlen (str) - 1; s >= str && isspace ((unsigned char)*s); s--) *s = '\0'; } /**********************************************/ void delete_first_spaces(char* str) { unsigned char *start; int i; int lenSpace = 0; if(str == NULL) return; if (!*str) return; for (start = str; *start && isspace (*start); start++)lenSpace++; for(i=0;i<(int)(strlen(str)-lenSpace);i++) str[i] = str[i+lenSpace]; str[strlen(str)-lenSpace] = '\0'; } /***********************************************************************************/ void getBasisAndAtoms(char* t, char* basis, char* atoms) { int i; int j; int k; int OkBasis = 0; int OkAtoms = 0; k = 0; for(i=k;i') { i = j; break;} } for(k=j+1;k') { i = j; break;} } for(k=j+1;k=0 && jMin>=0 && iMax>=0 && jMax>=0) { for(i=iMin;i<=iMax;i++) { if(i==iMin) j = jMin; else j = 0; for( ; (i==iMax)?j<=jMax:j=0;i++) nBasis++; fprintf(file,"\tfprintf(file,\"Begin List of basis\\n\");\n"); fprintf(file,"\tfprintf(file,\"Nbasis = %d\\n\");\n",nBasis); printf("nBasis = %d\n",nBasis); for(i=0;i=0;i++) nAtoms++; /* fprintf(file,"\tfprintf(file,\"Begin List of atoms\\n\");\n");*/ fprintf(file,"\tfprintf(file,\"NAtoms = %d\\n\");\n",nAtoms); for(i=0;inbas; for(i=0; ibasisName[k],atom->basisName[j])>0) { k = j;} if(k != i) { swap(atom->basisName[i],atom->basisName[k]); } } } /***********************************************************************************/ static void sortBasisForAnAtom(Atom* atom) { int nbas = 0; int i; int j; int k; nbas = atom->nbas; for(i=0; ibasisName[i],atom->basisName[j])==0) sprintf(atom->basisName[j],"ZZZZZZZZZZZ"); if(strstr(atom->basisName[i],"STO")) { char buffer[100]; sprintf(buffer,"00-%s",atom->basisName[i]); sprintf(atom->basisName[i],"%s",buffer); } if(strstr(atom->basisName[i],"5Z")) { char* p = strstr(atom->basisName[i],"5Z"); *p = 'Y'; } if(strstr(atom->basisName[i],"6Z")) { char* p = strstr(atom->basisName[i],"5Z"); *p = 'Z'; } if(strstr(atom->basisName[i],"QZ")) { char* p = strstr(atom->basisName[i],"QZ"); *p = 'X'; } } sort0(atom); k = 0; for(i=0; ibasisName[i],"ZZZZZZZZZZZ")==0) { if(k==0) k = i; } if(strstr(atom->basisName[i],"00-")) { int len = strlen(atom->basisName[i]); for(j=3;jbasisName[i][j-3] = atom->basisName[i][j]; atom->basisName[i][len-3] ='\0'; } if(strstr(atom->basisName[i],"YZ")) { char* p = strstr(atom->basisName[i],"YZ"); *p = '5'; } if(strstr(atom->basisName[i],"ZZ")) { char* p = strstr(atom->basisName[i],"ZZ"); *p = '6'; } if(strstr(atom->basisName[i],"XZ")) { char* p = strstr(atom->basisName[i],"XZ"); *p = 'Q'; } } atom->nbas = k; } /***********************************************************************************/ int main(int argc,char* argv[]) { Atom* atom = malloc(NROW*NCOL*sizeof(Atom)); FILE* file; char* fileName = "qchem.bas"; char* dirName = "usr/local/QChem/aux/basis"; Atom* listOfAtoms = NULL; Basis* listOfBasis = NULL; char** listOfFiles = NULL; int nFiles = 0; int l,c,k,i,n = 0; if(argc < 2) { printf("Sorry, You should the directory name of Q-Chem basis\n"); printf(" Example : createQChemFuncForGabedit $QC/aux/basis\n"); return 1; } dirName = argv[1]; listOfFiles = get_list_of_files(dirName, &nFiles); if(!listOfFiles) { printf("Error, a void directory\n"); printf("No files found in %s directory\n",dirName); return 1; } listOfAtoms = newAtomList(); for(i=0;i $filename.pbs < #include #include #include #include #include #define NBASIS 120 #define BSIZE 1024 typedef struct _Atom { char symb[10]; int nbas; char basisName[NBASIS][BSIZE]; char author[NBASIS][BSIZE]; char primitive[NBASIS][BSIZE]; char contraction[NBASIS][BSIZE]; char ecpType[NBASIS][BSIZE]; }Atom; /***********************************************************************************/ #define NROW 18 #define NCOL 10 char *SymbAtoms[18][10]={ {"H" ,"Li","Na","K" ,"Rb","Cs","Fr","00","00","00"}, {"00","Be","Mg","Ca","Sr","Ba","Ra","00","X","00"}, {"00","00","00","Sc","Y" ,"La","Ac","00","00","00"}, {"00","00","00","Ti","Zr","Hf","00","00","00","00"}, {"00","00","00","V" ,"Nb","Ta","00","Ce","Th","00"}, {"00","00","00","Cr","Mo","W" ,"00","Pr","Pa","00"}, {"00","00","00","Mn","Tc","Re","00","Nd","U" ,"00"}, {"00","00","00","Fe","Ru","Os","00","Pm","Np","00"}, {"00","00","00","Co","Rh","Ir","00","Sm","Pu","00"}, {"00","00","00","Ni","Pd","Pt","00","Eu","Am","00"}, {"00","00","00","Cu","Ag","Au","00","Gd","Cm","00"}, {"00","00","00","Zn","Cd","Hg","00","Tb","Bk","00"}, {"00","B" ,"Al","Ga","In","Tl","00","Dy","Cf","00"}, {"00","C" ,"Si","Ge","Sn","Pb","00","Ho","Es","00"}, {"00","N" ,"P" ,"As","Sb","Bi","00","Er","Fm","00"}, {"00","O" ,"S" ,"Se","Te","Po","00","Tm","Md","00"}, {"00","F" ,"Cl","Br","I" ,"At","00","Yb","No","00"}, {"He","Ne","Ar","Kr","Xe","Rn","00","Lu","Lr","00"}, }; /***********************************************************************************/ char** createListFiles(char* dirname, int* nFiles) { DIR* dir; struct stat st; struct dirent *File; char** allName = NULL; *nFiles = 0; dir = opendir(dirname); if(dir) { File = readdir(dir); while(File) { if( strlen(File->d_name)>0 && File->d_name[0] != '.' ) { char all_name[BSIZE]; sprintf(all_name,"%s/%s",dirname,File->d_name); stat(all_name,&st); if(!(st.st_mode & S_IFDIR)) { allName = realloc(allName, (*nFiles+1)*sizeof(char*)); allName[*nFiles] = malloc(BSIZE*sizeof(char)); sprintf(allName[*nFiles],all_name); (*nFiles)++; } } File = readdir(dir); } closedir(dir); } return allName; } /***********************************************************************************/ void initBasis(Atom* atom, char* symb) { atom->nbas = 0; sprintf(atom->symb,"%s",symb); } /***********************************************************************************/ void AddBasisForAnAtomFromAFile(Atom* atom, FILE* file) { char buffer[BSIZE]; char buffer2[BSIZE]; char symb[BSIZE]; char tmp[BSIZE]; int nbas; int i; int n; int len=0; int k; sprintf(symb,"/%s.",atom->symb); nbas = atom->nbas; /* printf("symb = %s\n",symb);*/ while(!feof(file)) { if(!fgets(buffer,BSIZE,file)) return; if(!strstr(buffer,symb)) continue; if(buffer[0]=='*') continue; len = strlen(buffer); k = 0; for(i=0; ibasisName[nbas], atom->author[nbas],atom->primitive[nbas],atom->contraction[nbas], atom->ecpType[nbas]); /* printf("n = %d\n",n);*/ if(n<6) sprintf(atom->ecpType[nbas],"UNK"); if(n<5) sprintf(atom->contraction[nbas],"UNK"); if(n<4) sprintf(atom->primitive[nbas],"UNK"); if(n<3) sprintf(atom->author[nbas],"UNK"); if(n<2) continue; atom->nbas++; nbas = atom->nbas; } } /***********************************************************************************/ void swap(char* x, char* y) { char buffer[BSIZE]; sprintf(buffer,"%s",x); sprintf(x,"%s",y); sprintf(y,"%s",buffer); } /***********************************************************************************/ void sortBasisForAnAtom(Atom* atom) { int nbas = 0; int i; int j; int k; nbas = atom->nbas; for(i=0; ibasisName[i],"ECP")) continue; k = -1; for(j=i+1; jbasisName[j],"ECP")) { k = j; break;} if(k != -1) { swap(atom->basisName[i],atom->basisName[k]); swap(atom->author[i],atom->author[k]); swap(atom->primitive[i],atom->primitive[k]); swap(atom->contraction[i],atom->contraction[k]); swap(atom->ecpType[i],atom->ecpType[k]); } } } /***********************************************************************************/ void printBasisForAnAtom(Atom* atom) { int nbas = 0; int i; nbas = atom->nbas; if(nbas>0) printf("Basis List for atom %s\n",atom->symb); else printf("No Basis available for %s atom \n",atom->symb); printf("-------------------------------\n"); for(i=0; isymb); printf("%s.",atom->basisName[i]); if(strstr(atom->author[i],"UNK")) printf("."); else printf("%s.",atom->author[i]); if(strstr(atom->primitive[i],"UNK")) printf("."); else printf("%s.",atom->primitive[i]); if(strstr(atom->contraction[i],"UNK")) printf("."); else printf("%s.",atom->contraction[i]); if(strstr(atom->ecpType[i],"UNK")) printf("."); else printf("%s.",atom->ecpType[i]); printf("\n"); } printf("============================================================\n"); } /***********************************************************************************/ void getBasisForAnAtom(Atom* atom, int nFiles, char** allFiles) { FILE* fin; int i; for(i=0;i0) nAtoms++; } file = fopen("molcasbasis.cc","w"); if(!file) return 1; fprintf(file,"gboolean create_libmolcas_file(gchar* filename)\n"); fprintf(file,"{\n"); fprintf(file,"\tFILE* file = fopen(filename,\"w\");\n\n"); fprintf(file,"\tif(file==NULL)\n"); fprintf(file,"\t{\n"); fprintf(file,"\t\treturn FALSE;\n"); fprintf(file,"\t}\n"); fprintf(file,"\tfprintf(file,\"Natoms = %d\\n\");\n",nAtoms); for(i=0;i molcaslib.c * 2-> createMolcasLibFileForGabedit.c * 3-> createMolcasLibFunctionForGabedit.c * * 1) molcaslib.c is a program for obtain the list of basis available in Molcas software. * For this : put molcaslib.c in the server where Molcas is installed. * Compile this program : cc -o molcaslib molcaslib.c * Type the following order : ./molcaslib and enter for obtain all basis for all atoms * Type the following order : ./molcaslib SymbolOfAtom and enter for obtain all basis 'SymbolOfAtom' atom * For example type molcaslib H and enter for obtain all basis H atom * * 1) * createMolcasLibFileForGabedit.c is a program for create molcasbasis file. * For this : put createMolcasLibFileForGabedit.c in the server where Molcas is installed. * Compile this program : cc -o createMolcasLibFileForGabedit createMolcasLibFileForGabedit.c * Type the following order : ./createMolcasLibFileForGabedit * createMolcasLibFileForGabedit.c create molcasbasis file. * Put this file (molcasbasis) in .gabedit.1.2.x directroy * .gabedit.1.2.x is a directory created by gabedit at your local station at your home directory * x is the number of micro version of gabedit (x=0, 1, 2, 3, 4, 5, 6, 7, 8 or 9) * * * 2) * createMolcasLibFunctionForGabedit.c is a program for create a function of MolcasLib.c file * this file is util only for Gabedit developers ***************************************************************************************************/ GabeditSrc247/utils/Molcas/createMolcasLibFileForGabedit.c0000644000175000017500000001746712173746617024033 0ustar alloucheallouche/**************************************************************************** * program for get list of basis available for an atoms using Molcas pacckage * createMolcasLibFileForGabedit and enter for create the molcasbasis file * for Gabedit. * put molcasbasis file in your .gabedit.x.x.x directroy at your local station *****************************************************************************/ #include #include #include #include #include #include #define NBASIS 120 #define BSIZE 1024 typedef struct _Atom { char symb[10]; int nbas; char basisName[NBASIS][BSIZE]; char author[NBASIS][BSIZE]; char primitive[NBASIS][BSIZE]; char contraction[NBASIS][BSIZE]; char ecpType[NBASIS][BSIZE]; }Atom; /***********************************************************************************/ #define NROW 18 #define NCOL 10 char *SymbAtoms[18][10]={ {"H" ,"Li","Na","K" ,"Rb","Cs","Fr","00","00","00"}, {"00","Be","Mg","Ca","Sr","Ba","Ra","00","X","00"}, {"00","00","00","Sc","Y" ,"La","Ac","00","00","00"}, {"00","00","00","Ti","Zr","Hf","00","00","00","00"}, {"00","00","00","V" ,"Nb","Ta","00","Ce","Th","00"}, {"00","00","00","Cr","Mo","W" ,"00","Pr","Pa","00"}, {"00","00","00","Mn","Tc","Re","00","Nd","U" ,"00"}, {"00","00","00","Fe","Ru","Os","00","Pm","Np","00"}, {"00","00","00","Co","Rh","Ir","00","Sm","Pu","00"}, {"00","00","00","Ni","Pd","Pt","00","Eu","Am","00"}, {"00","00","00","Cu","Ag","Au","00","Gd","Cm","00"}, {"00","00","00","Zn","Cd","Hg","00","Tb","Bk","00"}, {"00","B" ,"Al","Ga","In","Tl","00","Dy","Cf","00"}, {"00","C" ,"Si","Ge","Sn","Pb","00","Ho","Es","00"}, {"00","N" ,"P" ,"As","Sb","Bi","00","Er","Fm","00"}, {"00","O" ,"S" ,"Se","Te","Po","00","Tm","Md","00"}, {"00","F" ,"Cl","Br","I" ,"At","00","Yb","No","00"}, {"He","Ne","Ar","Kr","Xe","Rn","00","Lu","Lr","00"}, }; /***********************************************************************************/ char** createListFiles(char* dirname, int* nFiles) { DIR* dir; struct stat st; struct dirent *File; char** allName = NULL; *nFiles = 0; dir = opendir(dirname); if(dir) { File = readdir(dir); while(File) { if( strlen(File->d_name)>0 && File->d_name[0] != '.' ) { char all_name[BSIZE]; sprintf(all_name,"%s/%s",dirname,File->d_name); stat(all_name,&st); if(!(st.st_mode & S_IFDIR)) { allName = realloc(allName, (*nFiles+1)*sizeof(char*)); allName[*nFiles] = malloc(BSIZE*sizeof(char)); sprintf(allName[*nFiles],all_name); (*nFiles)++; } } File = readdir(dir); } closedir(dir); } return allName; } /***********************************************************************************/ void initBasis(Atom* atom, char* symb) { atom->nbas = 0; sprintf(atom->symb,"%s",symb); } /***********************************************************************************/ void AddBasisForAnAtomFromAFile(Atom* atom, FILE* file) { char buffer[BSIZE]; char buffer2[BSIZE]; char symb[BSIZE]; char tmp[BSIZE]; int nbas; int i; int n; int len=0; int k; sprintf(symb,"/%s.",atom->symb); nbas = atom->nbas; /* printf("symb = %s\n",symb);*/ while(!feof(file)) { if(!fgets(buffer,BSIZE,file)) return; if(!strstr(buffer,symb)) continue; if(buffer[0]=='*') continue; len = strlen(buffer); k = 0; for(i=0; ibasisName[nbas], atom->author[nbas],atom->primitive[nbas],atom->contraction[nbas], atom->ecpType[nbas]); /* printf("n = %d\n",n);*/ if(n<6) sprintf(atom->ecpType[nbas],"UNK"); if(n<5) sprintf(atom->contraction[nbas],"UNK"); if(n<4) sprintf(atom->primitive[nbas],"UNK"); if(n<3) sprintf(atom->author[nbas],"UNK"); if(n<2) continue; atom->nbas++; nbas = atom->nbas; } } /***********************************************************************************/ void swap(char* x, char* y) { char buffer[BSIZE]; sprintf(buffer,"%s",x); sprintf(x,"%s",y); sprintf(y,"%s",buffer); } /***********************************************************************************/ void sortBasisForAnAtom(Atom* atom) { int nbas = 0; int i; int j; int k; nbas = atom->nbas; for(i=0; ibasisName[i],"ECP")) continue; k = -1; for(j=i+1; jbasisName[j],"ECP")) { k = j; break;} if(k != -1) { swap(atom->basisName[i],atom->basisName[k]); swap(atom->author[i],atom->author[k]); swap(atom->primitive[i],atom->primitive[k]); swap(atom->contraction[i],atom->contraction[k]); swap(atom->ecpType[i],atom->ecpType[k]); } } } /***********************************************************************************/ void printBasisForAnAtom(Atom* atom) { int nbas = 0; int i; nbas = atom->nbas; if(nbas>0) printf("Basis List for atom %s\n",atom->symb); else printf("No Basis available for %s atom \n",atom->symb); printf("-------------------------------\n"); for(i=0; isymb); printf("%s.",atom->basisName[i]); if(strstr(atom->author[i],"UNK")) printf("."); else printf("%s.",atom->author[i]); if(strstr(atom->primitive[i],"UNK")) printf("."); else printf("%s.",atom->primitive[i]); if(strstr(atom->contraction[i],"UNK")) printf("."); else printf("%s.",atom->contraction[i]); if(strstr(atom->ecpType[i],"UNK")) printf("."); else printf("%s.",atom->ecpType[i]); printf("\n"); } printf("============================================================\n"); } /***********************************************************************************/ void getBasisForAnAtom(Atom* atom, int nFiles, char** allFiles) { FILE* fin; int i; for(i=0;i0) nAtoms++; } file = fopen("molcasbasis","w"); if(!file) return 1; fprintf(file,"Natoms = %d\n",nAtoms); for(i=0;i #include #include #include #include #include #define NATOMS 120 #define BSIZE 1024 typedef struct _Atom { char symb[10]; int nbas; char basisName[NATOMS][BSIZE]; char author[NATOMS][BSIZE]; char primitive[NATOMS][BSIZE]; char contraction[NATOMS][BSIZE]; char ecpType[NATOMS][BSIZE]; }Atom; /***********************************************************************************/ #define NROW 18 #define NCOL 10 char *SymbAtoms[18][10]={ {"H" ,"Li","Na","K" ,"Rb","Cs","Fr","00","00","00"}, {"00","Be","Mg","Ca","Sr","Ba","Ra","00","X","00"}, {"00","00","00","Sc","Y" ,"La","Ac","00","00","00"}, {"00","00","00","Ti","Zr","Hf","00","00","00","00"}, {"00","00","00","V" ,"Nb","Ta","00","Ce","Th","00"}, {"00","00","00","Cr","Mo","W" ,"00","Pr","Pa","00"}, {"00","00","00","Mn","Tc","Re","00","Nd","U" ,"00"}, {"00","00","00","Fe","Ru","Os","00","Pm","Np","00"}, {"00","00","00","Co","Rh","Ir","00","Sm","Pu","00"}, {"00","00","00","Ni","Pd","Pt","00","Eu","Am","00"}, {"00","00","00","Cu","Ag","Au","00","Gd","Cm","00"}, {"00","00","00","Zn","Cd","Hg","00","Tb","Bk","00"}, {"00","B" ,"Al","Ga","In","Tl","00","Dy","Cf","00"}, {"00","C" ,"Si","Ge","Sn","Pb","00","Ho","Es","00"}, {"00","N" ,"P" ,"As","Sb","Bi","00","Er","Fm","00"}, {"00","O" ,"S" ,"Se","Te","Po","00","Tm","Md","00"}, {"00","F" ,"Cl","Br","I" ,"At","00","Yb","No","00"}, {"He","Ne","Ar","Kr","Xe","Rn","00","Lu","Lr","00"}, }; /***********************************************************************************/ char** createListFiles(char* dirname, int* nFiles) { DIR* dir; struct stat st; struct dirent *File; char** allName = NULL; *nFiles = 0; dir = opendir(dirname); if(dir) { File = readdir(dir); while(File) { if( strlen(File->d_name)>0 && File->d_name[0] != '.' ) { char all_name[BSIZE]; sprintf(all_name,"%s/%s",dirname,File->d_name); stat(all_name,&st); if(!(st.st_mode & S_IFDIR)) { allName = realloc(allName, (*nFiles+1)*sizeof(char*)); allName[*nFiles] = malloc(BSIZE*sizeof(char)); sprintf(allName[*nFiles],all_name); (*nFiles)++; } } File = readdir(dir); } closedir(dir); } return allName; } /***********************************************************************************/ void initBasis(Atom* atom, char* symb) { atom->nbas = 0; sprintf(atom->symb,"%s",symb); } /***********************************************************************************/ void AddBasisForAnAtomFromAFile(Atom* atom, FILE* file) { char buffer[BSIZE]; char buffer2[BSIZE]; char symb[BSIZE]; char tmp[BSIZE]; int nbas; int i; int n; int len=0; int k; sprintf(symb,"/%s.",atom->symb); nbas = atom->nbas; /* printf("symb = %s\n",symb);*/ while(!feof(file)) { if(!fgets(buffer,BSIZE,file)) return; if(!strstr(buffer,symb)) continue; if(buffer[0]=='*') continue; len = strlen(buffer); k = 0; for(i=0; ibasisName[nbas], atom->author[nbas],atom->primitive[nbas],atom->contraction[nbas], atom->ecpType[nbas]); /* printf("n = %d\n",n);*/ if(n<6) sprintf(atom->ecpType[nbas],"UNK"); if(n<5) sprintf(atom->contraction[nbas],"UNK"); if(n<4) sprintf(atom->primitive[nbas],"UNK"); if(n<3) sprintf(atom->author[nbas],"UNK"); if(n<2) continue; atom->nbas++; nbas = atom->nbas; } } /***********************************************************************************/ void printBasisForAnAtom(Atom* atom) { int nbas = 0; int i; nbas = atom->nbas; if(nbas>0) printf("Basis List for atom %s\n",atom->symb); else printf("No Basis available for %s atom \n",atom->symb); printf("-------------------------------\n"); for(i=0; isymb); printf("%s.",atom->basisName[i]); if(strstr(atom->author[i],"UNK")) printf("."); else printf("%s.",atom->author[i]); if(strstr(atom->primitive[i],"UNK")) printf("."); else printf("%s.",atom->primitive[i]); if(strstr(atom->contraction[i],"UNK")) printf("."); else printf("%s.",atom->contraction[i]); if(strstr(atom->ecpType[i],"UNK")) printf("."); else printf("%s.",atom->ecpType[i]); printf("\n"); } printf("============================================================\n"); } /***********************************************************************************/ void getBasisForAnAtom(Atom* atom, int nFiles, char** allFiles) { FILE* fin; FILE* fout; int i; for(i=0;i=2) { char symb[BSIZE]; sprintf(symb,argv[1]); if(strlen(symb)>1) for(i=1;i $filename.sh <> $lamfile IPROC=\$((IPROC+1)) lastNode=\$MYNODE done cat $lamfile ssh \$lastNode 'cd $DEFAULTDIR; lamboot -v $lamfile; $DALTONBIN -N $nproc $fileinp; lamhalt ; rm $lamfile' EOF #LAMRSH="ssh -x" ; export LAMRSH /usr/local/sge/bin/lx24-amd64/qsub -o $DEFAULTDIR -e $DEFAULTDIR -q $queue -pe $underqueue $nproc $filename.sh echo " " echo "===================================================================" echo " " echo "Un fichier $filename.sh a ete cree pour lancer le calcul" echo "Ne pas effacer ce fichier avant la fin du calcul" echo " " echo "-------------------------------------------------------------------" echo " " echo "pour avoir des informations sur vos job taper : qstat " echo " " echo "pour detruire un job taper : qdel JobID" echo " JobID est le Job-Id fourni par qstat" echo " " echo "===================================================================" echo " " GabeditSrc247/utils/Dalton/SGE/submitDaltonMono0000644000175000017500000000476712173746617021750 0ustar alloucheallouche#!/bin/sh ################################################################### # # # Script ksh pour lancer un calcul Dalton en batch # # Auteur: A-R Allouche allouche@lasim.univ-lyon1.fr # # LASIM, Villeurbanne # # Ecriture : Janvier 2006 # # # ################################################################### queue=$1 ; [ 0 = $# ] || shift filename=$1 ; [ 0 = $# ] || shift if [ -z "$filename" ] || [ -z "$queue" ] then clear echo " " echo "===========================================" echo " submitDaltonMono " echo " Pour toutes questions contacter : " echo " A.R. Allouche allouche@lasim.univ-lyon1.fr" echo "===========================================" echo "vous devez fournir :" echo " - le nom de la queue (test1proc, v20zlin, v40zlin, v20zlin1 ) " echo " (10 minutes, 12h00 , 24h00 , 168h00 ) " echo " - le nom du fichier(y compris l'extension .dal)" echo "-------------------------------------------" echo "Exemple:" echo " submitDaltonMono v20zlin h2.dal " echo " fichier de donnees : h2.dal" echo " Queue : v20zlin (12h00)" echo "===========================================" echo " " exit 1 fi filedal=$filename filename=${filedal%.dal} DEFAULTDIR=`pwd` if test ! -s "$filedal" then echo " " echo "============================================" echo "le fichier $filedal est introuvable(ou vide)" echo "============================================" echo " " exit 2 fi endof=EOF cat > $filename.sh < keyword, keyword and * the first line of table (title : Element ...) * save this file in mpqc.bas * * compile createMPQCLibFileForGabedit : * gcc -o createMPQCLibFileForGabedit createMPQCLibFileForGabedit.c * createMPQCLibFileForGabedit and enter for create the mpqcBasis file * for Gabedit. * put mpqcBasis file in your .gabedit.x.x.x directroy at your local station *****************************************************************************/ #include #include #include #include #include #include #define NBASIS 120 #define BSIZE 1024 typedef struct _Atom { char symb[10]; int nbas; char basisName[NBASIS][BSIZE]; }Atom; typedef struct _Basis { char name[BSIZE]; int nAtoms; char symbols[NBASIS][BSIZE]; }Basis; /***********************************************************************************/ #define NROW 18 #define NCOL 10 char *SymbAtoms[18][10]={ {"H" ,"Li","Na","K" ,"Rb","Cs","Fr","00","00","00"}, {"00","Be","Mg","Ca","Sr","Ba","Ra","00","X","00"}, {"00","00","00","Sc","Y" ,"La","Ac","00","00","00"}, {"00","00","00","Ti","Zr","Hf","00","00","00","00"}, {"00","00","00","V" ,"Nb","Ta","00","Ce","Th","00"}, {"00","00","00","Cr","Mo","W" ,"00","Pr","Pa","00"}, {"00","00","00","Mn","Tc","Re","00","Nd","U" ,"00"}, {"00","00","00","Fe","Ru","Os","00","Pm","Np","00"}, {"00","00","00","Co","Rh","Ir","00","Sm","Pu","00"}, {"00","00","00","Ni","Pd","Pt","00","Eu","Am","00"}, {"00","00","00","Cu","Ag","Au","00","Gd","Cm","00"}, {"00","00","00","Zn","Cd","Hg","00","Tb","Bk","00"}, {"00","B" ,"Al","Ga","In","Tl","00","Dy","Cf","00"}, {"00","C" ,"Si","Ge","Sn","Pb","00","Ho","Es","00"}, {"00","N" ,"P" ,"As","Sb","Bi","00","Er","Fm","00"}, {"00","O" ,"S" ,"Se","Te","Po","00","Tm","Md","00"}, {"00","F" ,"Cl","Br","I" ,"At","00","Yb","No","00"}, {"He","Ne","Ar","Kr","Xe","Rn","00","Lu","Lr","00"}, }; /***********************************************************************************/ Basis* addOneBasis(Basis* listOfBasis, char* basis, char* atom) { int n = 1; int i,j; if(listOfBasis==NULL) { listOfBasis = malloc(1*sizeof(Basis)); listOfBasis[0].nAtoms = -1; } for(i=0;listOfBasis[i].nAtoms>=0; i++) { n++; if(strcmp(listOfBasis[i].name,basis)==0) { for(j=0;j=0; i++) { if(strcmp(listOfAtoms[i].symb,atom)==0) { listOfAtoms[i].nbas++; sprintf(listOfAtoms[i].basisName[listOfAtoms[i].nbas-1],"%s",basis); } } } /***********************************************************************************/ void printAllAtomsList(Atom listOfAtoms[]) { int i=0; int j=0; for(i=0;listOfAtoms[i].nbas>=0; i++) { printf("%s : %d ",listOfAtoms[i].symb, listOfAtoms[i].nbas); for(j=0;j=0; i++) { printf("%s : ",listOfBasis[i].name); for(j=0;j=0; i++) { for(j=0;j= str && ((unsigned char)*s)=='\n'; s--) *s = '\0'; } /**********************************************/ void delete_last_spaces(char* str) { char *s; if(str == NULL) return; if (!*str) return; for (s = str + strlen (str) - 1; s >= str && isspace ((unsigned char)*s); s--) *s = '\0'; } /**********************************************/ void delete_first_spaces(char* str) { unsigned char *start; int i; int lenSpace = 0; if(str == NULL) return; if (!*str) return; for (start = str; *start && isspace (*start); start++)lenSpace++; for(i=0;i<(int)(strlen(str)-lenSpace);i++) str[i] = str[i+lenSpace]; str[strlen(str)-lenSpace] = '\0'; } /***********************************************************************************/ void getBasisAndAtoms(char* t, char* basis, char* atoms) { int i; int j; int k; int OkBasis = 0; int OkAtoms = 0; k = 0; for(i=k;i') { i = j; break;} } for(k=j+1;k') { i = j; break;} } for(k=j+1;k=0 && jMin>=0 && iMax>=0 && jMax>=0) { for(i=iMin;i<=iMax;i++) { if(i==iMin) j = jMin; else j = 0; for( ; (i==iMax)?j<=jMax:j=0;i++) nAtoms++; fprintf(file,"NAtoms = %d\n",nAtoms); for(i=0;i createMPQCLibFileForGabedit.c * 2-> createMPQCLibFunctionForGabedit.c * * 1) createMPQCLibFileForGabedit.c is a program for create mpqcBasis file. * For this : put createMPQCLibFileForGabedit.c in the server where MPQC is installed. * Compile this program : cc -o createMPQCLibFileForGabedit createMPQCLibFileForGabedit.c * * from MPQCDirectory/src/lib/chemistry/qc/basis/gaussbas.h get * the table of basis, delete keyword,
keyword and * the first line of table (title : Element ...) * save this file in mpqc.bas * * Type the following order : ./createMPQCLibFileForGabedit * createMPQCLibFileForGabedit.c create mpqcBasis file. * Put this file (mpqcBasis) in .gabedit.1.2.x directroy * .gabedit.1.2.x is a directory created by gabedit at your local station at your home directory * x is the number of micro version of gabedit (x=0, 1, 2, 3, 4, 5, 6, 7, 8 or 9) * * * 2) createMPQCLibFunctionForGabedit.c is a program for create a function of MPQCLib.c file * this file is util only for Gabedit developers ***************************************************************************************************/ GabeditSrc247/utils/MPQC/createMPQCLibFunctionForGabedit.c0000644000175000017500000003027212173746617023572 0ustar alloucheallouche/**************************************************************************** * program for create MPQC function for create default mpqcBasis file * * from MPQCDirectory/src/lib/chemistry/qc/basis/gaussbas.h get * the table of basis, delete keyword,
keyword and * the first line of table (title : Element ...) * save this file in mpqc.bas * * compile createMPQCLibFunctionForGabedit : * gcc -o createMPQCLibFunctionForGabedit createMPQCLibFunctionForGabedit.c * createMPQCLibFunctionForGabedit and enter for create the mpqcBasis file * for Gabedit. * put mpqcBasis file in your .gabedit.x.x.x directroy at your local station *****************************************************************************/ #include #include #include #include #include #include #define NBASIS 120 #define BSIZE 1024 typedef struct _Atom { char symb[10]; int nbas; char basisName[NBASIS][BSIZE]; }Atom; typedef struct _Basis { char name[BSIZE]; int nAtoms; char symbols[NBASIS][BSIZE]; }Basis; /***********************************************************************************/ #define NROW 18 #define NCOL 10 char *SymbAtoms[18][10]={ {"H" ,"Li","Na","K" ,"Rb","Cs","Fr","00","00","00"}, {"00","Be","Mg","Ca","Sr","Ba","Ra","00","X","00"}, {"00","00","00","Sc","Y" ,"La","Ac","00","00","00"}, {"00","00","00","Ti","Zr","Hf","00","00","00","00"}, {"00","00","00","V" ,"Nb","Ta","00","Ce","Th","00"}, {"00","00","00","Cr","Mo","W" ,"00","Pr","Pa","00"}, {"00","00","00","Mn","Tc","Re","00","Nd","U" ,"00"}, {"00","00","00","Fe","Ru","Os","00","Pm","Np","00"}, {"00","00","00","Co","Rh","Ir","00","Sm","Pu","00"}, {"00","00","00","Ni","Pd","Pt","00","Eu","Am","00"}, {"00","00","00","Cu","Ag","Au","00","Gd","Cm","00"}, {"00","00","00","Zn","Cd","Hg","00","Tb","Bk","00"}, {"00","B" ,"Al","Ga","In","Tl","00","Dy","Cf","00"}, {"00","C" ,"Si","Ge","Sn","Pb","00","Ho","Es","00"}, {"00","N" ,"P" ,"As","Sb","Bi","00","Er","Fm","00"}, {"00","O" ,"S" ,"Se","Te","Po","00","Tm","Md","00"}, {"00","F" ,"Cl","Br","I" ,"At","00","Yb","No","00"}, {"He","Ne","Ar","Kr","Xe","Rn","00","Lu","Lr","00"}, }; /***********************************************************************************/ Basis* addOneBasis(Basis* listOfBasis, char* basis, char* atom) { int n = 1; int i,j; if(listOfBasis==NULL) { listOfBasis = malloc(1*sizeof(Basis)); listOfBasis[0].nAtoms = -1; } for(i=0;listOfBasis[i].nAtoms>=0; i++) { n++; if(strcmp(listOfBasis[i].name,basis)==0) { for(j=0;j=0; i++) { if(strcmp(listOfAtoms[i].symb,atom)==0) { listOfAtoms[i].nbas++; sprintf(listOfAtoms[i].basisName[listOfAtoms[i].nbas-1],"%s",basis); } } } /***********************************************************************************/ void printAllAtomsList(Atom listOfAtoms[]) { int i=0; int j=0; for(i=0;listOfAtoms[i].nbas>=0; i++) { printf("%s : %d ",listOfAtoms[i].symb, listOfAtoms[i].nbas); for(j=0;j=0; i++) { printf("%s : ",listOfBasis[i].name); for(j=0;j=0; i++) { for(j=0;j= str && ((unsigned char)*s)=='\n'; s--) *s = '\0'; } /**********************************************/ void delete_last_spaces(char* str) { char *s; if(str == NULL) return; if (!*str) return; for (s = str + strlen (str) - 1; s >= str && isspace ((unsigned char)*s); s--) *s = '\0'; } /**********************************************/ void delete_first_spaces(char* str) { unsigned char *start; int i; int lenSpace = 0; if(str == NULL) return; if (!*str) return; for (start = str; *start && isspace (*start); start++)lenSpace++; for(i=0;i<(int)(strlen(str)-lenSpace);i++) str[i] = str[i+lenSpace]; str[strlen(str)-lenSpace] = '\0'; } /***********************************************************************************/ void getBasisAndAtoms(char* t, char* basis, char* atoms) { int i; int j; int k; int OkBasis = 0; int OkAtoms = 0; k = 0; for(i=k;i') { i = j; break;} } for(k=j+1;k') { i = j; break;} } for(k=j+1;k=0 && jMin>=0 && iMax>=0 && jMax>=0) { for(i=iMin;i<=iMax;i++) { if(i==iMin) j = jMin; else j = 0; for( ; (i==iMax)?j<=jMax:j=0;i++) nBasis++; fprintf(file,"\tfprintf(file,\"Begin List of basis\\n\");\n"); fprintf(file,"\tfprintf(file,\"Nbasis = %d\\n\");\n",nBasis); printf("nBasis = %d\n",nBasis); for(i=0;i=0;i++) nAtoms++; /* fprintf(file,"\tfprintf(file,\"Begin List of atoms\\n\");\n");*/ fprintf(file,"\tfprintf(file,\"NAtoms = %d\\n\");\n",nAtoms); for(i=0;iSTO-2GH-Ca159 STO-3GH-Kr159 STO-3G*H-Ar1514 STO-6GH-Be, C-Kr159 MINI (Huzinaga)H-Ca159 MINI (Scaled)H-Ca159 MIDI (Huzinaga)H-Na29 DZ (Dunning)H, Li, B-Ne, Al-Cl21018 DZP (Dunning)H, Li, B-Ne, Al-Cl51624 DZP + Diffuse (Dunning)H, B-Ne619 3-21GH-Kr2913 3-21G*H-Ar2919 3-21++GH-Ar31317 3-21++G*H-Ar31323 4-31GH-Ne, P-Cl2913 4-31G*H-Ne, P-Cl21519 4-31G**H-Ne, P-Cl51519 6-31GH-Ar2913 6-31G*H-Ar21519 6-31G**H-Ar51519 6-31+G*H-Ar21923 6-31++GH-Ar31317 6-31++G*H-Ar31923 6-31++G**H-Ar61923 6-311GH-Ar, Ga-Kr31321 6-311G*H-Ar, Ga-Kr31826 6-311G**H-Ar, Ga-Kr61826 6-311G(2df,2pd)H-Ne1430 6-311++G**H-Ne723 6-311++G(2d,2p)H-Ne1029 6-311++G(3df,3pd)H-Ar194250 cc-pVDZH, He, B-Ne, Al-Ar, Ga-Kr51418 cc-pVTZH, He, B-Ne, Al-Ar, Ga-Se143034 cc-pVQZH, He, B-Ne, Al-Ar305559 cc-pV5ZH-Ne, Al-Ar559195 aug-cc-pVDZH, He, B-Ne, Al-Ar92327 aug-cc-pVTZH, He, B-Ne, Al-Ar234650 aug-cc-pVQZH, He, B-Ne, Al-Ar468084 aug-cc-pV5ZH, He, B-Ne, Al-Ar80127131 cc-pCVDZB-Ne18 cc-pCVTZB-Ne43 cc-pCVQZB-Ne84 cc-pCV5ZB-Ne145 aug-cc-pCVDZB-F27 aug-cc-pCVTZB-Ne59 aug-cc-pCVQZB-Ne109 aug-cc-pCV5ZB-F181 NASA Ames ANOH, B-Ne, Al, P, Ti, Fe, Ni305559 GabeditSrc247/utils/MPQC/PBS/0000755000175000017500000000000012173746617016036 5ustar allouchealloucheGabeditSrc247/utils/MPQC/PBS/submitMPQC0000644000175000017500000000634212173746617017752 0ustar alloucheallouche#!/bin/ksh ################################################################### # # # Script ksh pour lancer un calcul MPQC en batch # # Auteur: A-R Allouche allouche@lasim.univ-lyon1.fr # # LASIM, Villeurbanne # # Ecriture : September 2004 # # # ################################################################### jobtime=$1 ; [ 0 = $# ] || shift numnodes=$1 ; [ 0 = $# ] || shift filename=$1 ; [ 0 = $# ] || shift if [ -z "$filename" ] || [ -z "$numnodes" ] || [ -z "$jobtime" ] then clear echo " " echo "===========================================" echo " submitMPQC " echo " Pour toutes questions contacter : " echo " A.R. Allouche allouche@lasim.univ-lyon1.fr" echo "===========================================" echo "vous devez fournir :" echo " - le temps de calcul( hh:mm:ss)" echo " - le nombre de processeurs( entier pair entre 2 et 16)" echo " - le nom du fichier(y compris l'extension .com)" echo "-------------------------------------------" echo "Exemple:" echo " submitMPQC 2:00:00 2 h2.com " echo " fichier de donnees : h2.com" echo " nombre de processeurs : 2" echo " Temps de calcul(maximum) : 2 heurs" echo "===========================================" echo " " exit 1 fi filecom=$filename filename=${filecom%.com} DEFAULTDIR=`pwd` TEMPDIR=/tmp mpqcrun=/data/logiciels/MPQC/bin/mpqc mpirunvar=/usr/local/lam-mpi/bin/mpirun lamhostfile=/data/logiciels/MPI/lamhostfile nameUser=$LOGNAME lamconfile=$DEFAULTDIR/.ip.$filename.conf if test ! -s "$filecom" then echo " " echo "============================================" echo "le fichier $filecom est introuvable(ou vide)" echo "============================================" echo " " exit 2 fi endof=EOF cat > $filename.pbs <> $lamconfile lastNode=\$i done cat $lamconfile source .bashrc rsh \$lastNode 'cd $TEMPDIR; mkdir $nameUser; cd $nameUser; lamboot $lamconfile; $mpirunvar -np $numnodes $mpqcrun -messagegrp ":()" "$DEFAULTDIR/$filecom" > "$DEFAULTDIR/$filename.out"; lamhalt ; rm $lamconfile' EOF qsub $filename.pbs echo " " echo "===================================================================" echo " " echo "Un fichier $filename.pbs a ete cree pour lancer le calcul" echo "Ne pas effacer ce fichier avant la fin du calcul" echo " " echo "-------------------------------------------------------------------" echo " " echo "pour avoir des informations sur vos job taper : qstat " echo " " echo "pour detruire un job taper : qdel num.master0" echo " num.master0 est l'id du Job, Id fourni par qstat" echo " " echo "===================================================================" echo " " GabeditSrc247/utils/MPQC/mpqcBasis0000644000175000017500000002542012173746617017262 0ustar allouchealloucheNAtoms = 104 Atom H 40 H STO-2G H STO-3G H STO-3G* H STO-6G H MINI#(Huzinaga) H MINI#(Scaled) H MIDI#(Huzinaga) H DZ#(Dunning) H DZP#(Dunning) H DZP#+#Diffuse#(Dunning) H 3-21G H 3-21G* H 3-21++G H 3-21++G* H 4-31G H 4-31G* H 4-31G** H 6-31G H 6-31G* H 6-31G** H 6-31+G* H 6-31++G H 6-31++G* H 6-31++G** H 6-311G H 6-311G* H 6-311G** H 6-311G(2df,2pd) H 6-311++G** H 6-311++G(2d,2p) H 6-311++G(3df,3pd) H cc-pVDZ H cc-pVTZ H cc-pVQZ H cc-pV5Z H aug-cc-pVDZ H aug-cc-pVTZ H aug-cc-pVQZ H aug-cc-pV5Z H NASA#Ames#ANO Atom He 36 He STO-2G He STO-3G He STO-3G* He STO-6G He MINI#(Huzinaga) He MINI#(Scaled) He MIDI#(Huzinaga) He 3-21G He 3-21G* He 3-21++G He 3-21++G* He 4-31G He 4-31G* He 4-31G** He 6-31G He 6-31G* He 6-31G** He 6-31+G* He 6-31++G He 6-31++G* He 6-31++G** He 6-311G He 6-311G* He 6-311G** He 6-311G(2df,2pd) He 6-311++G** He 6-311++G(2d,2p) He 6-311++G(3df,3pd) He cc-pVDZ He cc-pVTZ He cc-pVQZ He cc-pV5Z He aug-cc-pVDZ He aug-cc-pVTZ He aug-cc-pVQZ He aug-cc-pV5Z Atom Li 31 Li STO-2G Li STO-3G Li STO-3G* Li STO-6G Li MINI#(Huzinaga) Li MINI#(Scaled) Li MIDI#(Huzinaga) Li DZ#(Dunning) Li DZP#(Dunning) Li 3-21G Li 3-21G* Li 3-21++G Li 3-21++G* Li 4-31G Li 4-31G* Li 4-31G** Li 6-31G Li 6-31G* Li 6-31G** Li 6-31+G* Li 6-31++G Li 6-31++G* Li 6-31++G** Li 6-311G Li 6-311G* Li 6-311G** Li 6-311G(2df,2pd) Li 6-311++G** Li 6-311++G(2d,2p) Li 6-311++G(3df,3pd) Li cc-pV5Z Atom Be 29 Be STO-2G Be STO-3G Be STO-3G* Be STO-6G Be MINI#(Huzinaga) Be MINI#(Scaled) Be MIDI#(Huzinaga) Be 3-21G Be 3-21G* Be 3-21++G Be 3-21++G* Be 4-31G Be 4-31G* Be 4-31G** Be 6-31G Be 6-31G* Be 6-31G** Be 6-31+G* Be 6-31++G Be 6-31++G* Be 6-31++G** Be 6-311G Be 6-311G* Be 6-311G** Be 6-311G(2df,2pd) Be 6-311++G** Be 6-311++G(2d,2p) Be 6-311++G(3df,3pd) Be cc-pV5Z Atom B 47 B STO-2G B STO-3G B STO-3G* B MINI#(Huzinaga) B MINI#(Scaled) B MIDI#(Huzinaga) B DZ#(Dunning) B DZP#(Dunning) B DZP#+#Diffuse#(Dunning) B 3-21G B 3-21G* B 3-21++G B 3-21++G* B 4-31G B 4-31G* B 4-31G** B 6-31G B 6-31G* B 6-31G** B 6-31+G* B 6-31++G B 6-31++G* B 6-31++G** B 6-311G B 6-311G* B 6-311G** B 6-311G(2df,2pd) B 6-311++G** B 6-311++G(2d,2p) B 6-311++G(3df,3pd) B cc-pVDZ B cc-pVTZ B cc-pVQZ B cc-pV5Z B aug-cc-pVDZ B aug-cc-pVTZ B aug-cc-pVQZ B aug-cc-pV5Z B cc-pCVDZ B cc-pCVTZ B cc-pCVQZ B cc-pCV5Z B aug-cc-pCVDZ B aug-cc-pCVTZ B aug-cc-pCVQZ B aug-cc-pCV5Z B NASA#Ames#ANO Atom C 48 C STO-2G C STO-3G C STO-3G* C STO-6G C MINI#(Huzinaga) C MINI#(Scaled) C MIDI#(Huzinaga) C DZ#(Dunning) C DZP#(Dunning) C DZP#+#Diffuse#(Dunning) C 3-21G C 3-21G* C 3-21++G C 3-21++G* C 4-31G C 4-31G* C 4-31G** C 6-31G C 6-31G* C 6-31G** C 6-31+G* C 6-31++G C 6-31++G* C 6-31++G** C 6-311G C 6-311G* C 6-311G** C 6-311G(2df,2pd) C 6-311++G** C 6-311++G(2d,2p) C 6-311++G(3df,3pd) C cc-pVDZ C cc-pVTZ C cc-pVQZ C cc-pV5Z C aug-cc-pVDZ C aug-cc-pVTZ C aug-cc-pVQZ C aug-cc-pV5Z C cc-pCVDZ C cc-pCVTZ C cc-pCVQZ C cc-pCV5Z C aug-cc-pCVDZ C aug-cc-pCVTZ C aug-cc-pCVQZ C aug-cc-pCV5Z C NASA#Ames#ANO Atom N 48 N STO-2G N STO-3G N STO-3G* N STO-6G N MINI#(Huzinaga) N MINI#(Scaled) N MIDI#(Huzinaga) N DZ#(Dunning) N DZP#(Dunning) N DZP#+#Diffuse#(Dunning) N 3-21G N 3-21G* N 3-21++G N 3-21++G* N 4-31G N 4-31G* N 4-31G** N 6-31G N 6-31G* N 6-31G** N 6-31+G* N 6-31++G N 6-31++G* N 6-31++G** N 6-311G N 6-311G* N 6-311G** N 6-311G(2df,2pd) N 6-311++G** N 6-311++G(2d,2p) N 6-311++G(3df,3pd) N cc-pVDZ N cc-pVTZ N cc-pVQZ N cc-pV5Z N aug-cc-pVDZ N aug-cc-pVTZ N aug-cc-pVQZ N aug-cc-pV5Z N cc-pCVDZ N cc-pCVTZ N cc-pCVQZ N cc-pCV5Z N aug-cc-pCVDZ N aug-cc-pCVTZ N aug-cc-pCVQZ N aug-cc-pCV5Z N NASA#Ames#ANO Atom O 48 O STO-2G O STO-3G O STO-3G* O STO-6G O MINI#(Huzinaga) O MINI#(Scaled) O MIDI#(Huzinaga) O DZ#(Dunning) O DZP#(Dunning) O DZP#+#Diffuse#(Dunning) O 3-21G O 3-21G* O 3-21++G O 3-21++G* O 4-31G O 4-31G* O 4-31G** O 6-31G O 6-31G* O 6-31G** O 6-31+G* O 6-31++G O 6-31++G* O 6-31++G** O 6-311G O 6-311G* O 6-311G** O 6-311G(2df,2pd) O 6-311++G** O 6-311++G(2d,2p) O 6-311++G(3df,3pd) O cc-pVDZ O cc-pVTZ O cc-pVQZ O cc-pV5Z O aug-cc-pVDZ O aug-cc-pVTZ O aug-cc-pVQZ O aug-cc-pV5Z O cc-pCVDZ O cc-pCVTZ O cc-pCVQZ O cc-pCV5Z O aug-cc-pCVDZ O aug-cc-pCVTZ O aug-cc-pCVQZ O aug-cc-pCV5Z O NASA#Ames#ANO Atom F 48 F STO-2G F STO-3G F STO-3G* F STO-6G F MINI#(Huzinaga) F MINI#(Scaled) F MIDI#(Huzinaga) F DZ#(Dunning) F DZP#(Dunning) F DZP#+#Diffuse#(Dunning) F 3-21G F 3-21G* F 3-21++G F 3-21++G* F 4-31G F 4-31G* F 4-31G** F 6-31G F 6-31G* F 6-31G** F 6-31+G* F 6-31++G F 6-31++G* F 6-31++G** F 6-311G F 6-311G* F 6-311G** F 6-311G(2df,2pd) F 6-311++G** F 6-311++G(2d,2p) F 6-311++G(3df,3pd) F cc-pVDZ F cc-pVTZ F cc-pVQZ F cc-pV5Z F aug-cc-pVDZ F aug-cc-pVTZ F aug-cc-pVQZ F aug-cc-pV5Z F cc-pCVDZ F cc-pCVTZ F cc-pCVQZ F cc-pCV5Z F aug-cc-pCVDZ F aug-cc-pCVTZ F aug-cc-pCVQZ F aug-cc-pCV5Z F NASA#Ames#ANO Atom Ne 46 Ne STO-2G Ne STO-3G Ne STO-3G* Ne STO-6G Ne MINI#(Huzinaga) Ne MINI#(Scaled) Ne MIDI#(Huzinaga) Ne DZ#(Dunning) Ne DZP#(Dunning) Ne DZP#+#Diffuse#(Dunning) Ne 3-21G Ne 3-21G* Ne 3-21++G Ne 3-21++G* Ne 4-31G Ne 4-31G* Ne 4-31G** Ne 6-31G Ne 6-31G* Ne 6-31G** Ne 6-31+G* Ne 6-31++G Ne 6-31++G* Ne 6-31++G** Ne 6-311G Ne 6-311G* Ne 6-311G** Ne 6-311G(2df,2pd) Ne 6-311++G** Ne 6-311++G(2d,2p) Ne 6-311++G(3df,3pd) Ne cc-pVDZ Ne cc-pVTZ Ne cc-pVQZ Ne cc-pV5Z Ne aug-cc-pVDZ Ne aug-cc-pVTZ Ne aug-cc-pVQZ Ne aug-cc-pV5Z Ne cc-pCVDZ Ne cc-pCVTZ Ne cc-pCVQZ Ne cc-pCV5Z Ne aug-cc-pCVTZ Ne aug-cc-pCVQZ Ne NASA#Ames#ANO Atom Na 22 Na STO-2G Na STO-3G Na STO-3G* Na STO-6G Na MINI#(Huzinaga) Na MINI#(Scaled) Na MIDI#(Huzinaga) Na 3-21G Na 3-21G* Na 3-21++G Na 3-21++G* Na 6-31G Na 6-31G* Na 6-31G** Na 6-31+G* Na 6-31++G Na 6-31++G* Na 6-31++G** Na 6-311G Na 6-311G* Na 6-311G** Na 6-311++G(3df,3pd) Atom Mg 21 Mg STO-2G Mg STO-3G Mg STO-3G* Mg STO-6G Mg MINI#(Huzinaga) Mg MINI#(Scaled) Mg 3-21G Mg 3-21G* Mg 3-21++G Mg 3-21++G* Mg 6-31G Mg 6-31G* Mg 6-31G** Mg 6-31+G* Mg 6-31++G Mg 6-31++G* Mg 6-31++G** Mg 6-311G Mg 6-311G* Mg 6-311G** Mg 6-311++G(3df,3pd) Atom Al 32 Al STO-2G Al STO-3G Al STO-3G* Al STO-6G Al MINI#(Huzinaga) Al MINI#(Scaled) Al DZ#(Dunning) Al DZP#(Dunning) Al 3-21G Al 3-21G* Al 3-21++G Al 3-21++G* Al 6-31G Al 6-31G* Al 6-31G** Al 6-31+G* Al 6-31++G Al 6-31++G* Al 6-31++G** Al 6-311G Al 6-311G* Al 6-311G** Al 6-311++G(3df,3pd) Al cc-pVDZ Al cc-pVTZ Al cc-pVQZ Al cc-pV5Z Al aug-cc-pVDZ Al aug-cc-pVTZ Al aug-cc-pVQZ Al aug-cc-pV5Z Al NASA#Ames#ANO Atom Si 31 Si STO-2G Si STO-3G Si STO-3G* Si STO-6G Si MINI#(Huzinaga) Si MINI#(Scaled) Si DZ#(Dunning) Si DZP#(Dunning) Si 3-21G Si 3-21G* Si 3-21++G Si 3-21++G* Si 6-31G Si 6-31G* Si 6-31G** Si 6-31+G* Si 6-31++G Si 6-31++G* Si 6-31++G** Si 6-311G Si 6-311G* Si 6-311G** Si 6-311++G(3df,3pd) Si cc-pVDZ Si cc-pVTZ Si cc-pVQZ Si cc-pV5Z Si aug-cc-pVDZ Si aug-cc-pVTZ Si aug-cc-pVQZ Si aug-cc-pV5Z Atom P 35 P STO-2G P STO-3G P STO-3G* P STO-6G P MINI#(Huzinaga) P MINI#(Scaled) P DZ#(Dunning) P DZP#(Dunning) P 3-21G P 3-21G* P 3-21++G P 3-21++G* P 4-31G P 4-31G* P 4-31G** P 6-31G P 6-31G* P 6-31G** P 6-31+G* P 6-31++G P 6-31++G* P 6-31++G** P 6-311G P 6-311G* P 6-311G** P 6-311++G(3df,3pd) P cc-pVDZ P cc-pVTZ P cc-pVQZ P cc-pV5Z P aug-cc-pVDZ P aug-cc-pVTZ P aug-cc-pVQZ P aug-cc-pV5Z P NASA#Ames#ANO Atom S 34 S STO-2G S STO-3G S STO-3G* S STO-6G S MINI#(Huzinaga) S MINI#(Scaled) S DZ#(Dunning) S DZP#(Dunning) S 3-21G S 3-21G* S 3-21++G S 3-21++G* S 4-31G S 4-31G* S 4-31G** S 6-31G S 6-31G* S 6-31G** S 6-31+G* S 6-31++G S 6-31++G* S 6-31++G** S 6-311G S 6-311G* S 6-311G** S 6-311++G(3df,3pd) S cc-pVDZ S cc-pVTZ S cc-pVQZ S cc-pV5Z S aug-cc-pVDZ S aug-cc-pVTZ S aug-cc-pVQZ S aug-cc-pV5Z Atom Cl 34 Cl STO-2G Cl STO-3G Cl STO-3G* Cl STO-6G Cl MINI#(Huzinaga) Cl MINI#(Scaled) Cl DZ#(Dunning) Cl DZP#(Dunning) Cl 3-21G Cl 3-21G* Cl 3-21++G Cl 3-21++G* Cl 4-31G Cl 4-31G* Cl 4-31G** Cl 6-31G Cl 6-31G* Cl 6-31G** Cl 6-31+G* Cl 6-31++G Cl 6-31++G* Cl 6-31++G** Cl 6-311G Cl 6-311G* Cl 6-311G** Cl 6-311++G(3df,3pd) Cl cc-pVDZ Cl cc-pVTZ Cl cc-pVQZ Cl cc-pV5Z Cl aug-cc-pVDZ Cl aug-cc-pVTZ Cl aug-cc-pVQZ Cl aug-cc-pV5Z Atom Ar 29 Ar STO-2G Ar STO-3G Ar STO-3G* Ar STO-6G Ar MINI#(Huzinaga) Ar MINI#(Scaled) Ar 3-21G Ar 3-21G* Ar 3-21++G Ar 3-21++G* Ar 6-31G Ar 6-31G* Ar 6-31G** Ar 6-31+G* Ar 6-31++G Ar 6-31++G* Ar 6-31++G** Ar 6-311G Ar 6-311G* Ar 6-311G** Ar 6-311++G(3df,3pd) Ar cc-pVDZ Ar cc-pVTZ Ar cc-pVQZ Ar cc-pV5Z Ar aug-cc-pVDZ Ar aug-cc-pVTZ Ar aug-cc-pVQZ Ar aug-cc-pV5Z Atom K 6 K STO-2G K STO-3G K STO-6G K MINI#(Huzinaga) K MINI#(Scaled) K 3-21G Atom Ca 6 Ca STO-2G Ca STO-3G Ca STO-6G Ca MINI#(Huzinaga) Ca MINI#(Scaled) Ca 3-21G Atom Sc 3 Sc STO-3G Sc STO-6G Sc 3-21G Atom Ti 4 Ti STO-3G Ti STO-6G Ti 3-21G Ti NASA#Ames#ANO Atom V 3 V STO-3G V STO-6G V 3-21G Atom Cr 3 Cr STO-3G Cr STO-6G Cr 3-21G Atom Mn 3 Mn STO-3G Mn STO-6G Mn 3-21G Atom Fe 4 Fe STO-3G Fe STO-6G Fe 3-21G Fe NASA#Ames#ANO Atom Co 3 Co STO-3G Co STO-6G Co 3-21G Atom Ni 4 Ni STO-3G Ni STO-6G Ni 3-21G Ni NASA#Ames#ANO Atom Cu 3 Cu STO-3G Cu STO-6G Cu 3-21G Atom Zn 3 Zn STO-3G Zn STO-6G Zn 3-21G Atom Ga 8 Ga STO-3G Ga STO-6G Ga 3-21G Ga 6-311G Ga 6-311G* Ga 6-311G** Ga cc-pVDZ Ga cc-pVTZ Atom Ge 8 Ge STO-3G Ge STO-6G Ge 3-21G Ge 6-311G Ge 6-311G* Ge 6-311G** Ge cc-pVDZ Ge cc-pVTZ Atom As 8 As STO-3G As STO-6G As 3-21G As 6-311G As 6-311G* As 6-311G** As cc-pVDZ As cc-pVTZ Atom Se 8 Se STO-3G Se STO-6G Se 3-21G Se 6-311G Se 6-311G* Se 6-311G** Se cc-pVDZ Se cc-pVTZ Atom Br 7 Br STO-3G Br STO-6G Br 3-21G Br 6-311G Br 6-311G* Br 6-311G** Br cc-pVDZ Atom Kr 7 Kr STO-3G Kr STO-6G Kr 3-21G Kr 6-311G Kr 6-311G* Kr 6-311G** Kr cc-pVDZ Atom Rb 0 Atom Sr 0 Atom Y 0 Atom Zr 0 Atom Nb 0 Atom Mo 0 Atom Tc 0 Atom Ru 0 Atom Rh 0 Atom Pd 0 Atom Ag 0 Atom Cd 0 Atom In 0 Atom Sn 0 Atom Sb 0 Atom Te 0 Atom I 0 Atom Xe 0 Atom Cs 0 Atom Ba 0 Atom La 0 Atom Hf 0 Atom Ta 0 Atom W 0 Atom Re 0 Atom Os 0 Atom Ir 0 Atom Pt 0 Atom Au 0 Atom Hg 0 Atom Tl 0 Atom Pb 0 Atom Bi 0 Atom Po 0 Atom At 0 Atom Rn 0 Atom Fr 0 Atom Ra 0 Atom Ac 0 Atom Ce 0 Atom Pr 0 Atom Nd 0 Atom Pm 0 Atom Sm 0 Atom Eu 0 Atom Gd 0 Atom Tb 0 Atom Dy 0 Atom Ho 0 Atom Er 0 Atom Tm 0 Atom Yb 0 Atom Lu 0 Atom X 0 Atom Th 0 Atom Pa 0 Atom U 0 Atom Np 0 Atom Pu 0 Atom Am 0 Atom Cm 0 Atom Bk 0 Atom Cf 0 Atom Es 0 Atom Fm 0 Atom Md 0 Atom No 0 Atom Lr 0 GabeditSrc247/utils/Others/0000755000175000017500000000000012173746617016116 5ustar allouchealloucheGabeditSrc247/utils/Others/addInclude.c0000644000175000017500000000172512173746617020323 0ustar alloucheallouche#include #include #include /**********************************************/ void str_delete_n(char* str) { char *s; if(str == NULL) return; if (!*str) return; for (s = str + strlen (str) - 1; s >= str && ((unsigned char)*s)=='\n'; s--) *s = '\0'; } #define BSIZE 1024 /**********************************************/ int main(int argc,char* argv[]) { FILE* fin; FILE* fout; char t[BSIZE]; char* filename = NULL; if(argc<2) filename = strdup("p"); else filename = strdup(argv[1]); printf("Input file = %s\n",filename); printf("Output file = %s\n","p.c"); fin = fopen(filename,"r"); if(!fin) { printf("I can not open %s\n",filename); return 1; } fout = fopen("p.c","w"); if(!fout) { printf("I can not open Fragment.c\n"); return 1; } while(!feof(fin)) { if(!fgets(t,BSIZE,fin)) break; str_delete_n(t); fprintf(fout,"#include \"../../pixmaps/%s\"\n",t); } fclose(fin); fclose(fout); return 0; } GabeditSrc247/utils/Others/gabedit.desktop0000644000175000017500000000027112173746617021110 0ustar alloucheallouche[Desktop Entry] Name=gabedit Comment=Quantum chemistry interface Exec=gabedit Icon=gabedit Terminal=false Type=Application StartupNotify=true Categories=GNOME;GTK;Education;Chemistry; GabeditSrc247/utils/Others/gtkrc0000644000175000017500000001254112173746617017156 0ustar alloucheallouche # pixmap_path ":::..." # pixmap_path "/usr/include/X11R6/pixmaps:/home/imain/pixmaps" # # style [= ] # { #