#!/usr/bin/env python #******************************************************************************* # * # Viewmol * # * # W R I T E G A U S S . P Y * # * # Copyright (c) Stephan Schenk, 2002 * # * #******************************************************************************* # # $Id: writegauss.py,v 1.1 2003/11/07 13:01:01 jrh Exp $ # $Log: writegauss.py,v $ # Revision 1.1 2003/11/07 13:01:01 jrh # Initial revision # # ############################################################################ # # W R I T E G A U S S # ############################################################################ # # Writegauss is a script to generate an input file for Gaussian98 # Copyright © 2002 by Stephan Schenk (stephan.schenk@uni-jena.de). All # rights reserved. # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA. # # History # # 2003/01/31 Removed syntax error in class Application # update_solventsolvent # # 2003/01/29 Removed syntax error in class Application # self.checkbuttonNoRaman.grid() # # 2003/01/13 Removed $RunGauss # Remove SCF=(Direct,Tight) since this is the default from G98.A11 # onwards # # 2002/07/31 Added support for Opt=NoEigenTest,GDIIS,Big # # 2002/06/12 Added support for Freq=Hindered and Freq=ReadFC # Added checkpoint filename guess ability # ############################################################################ # # import necessary modules # from string import * from Tkinter import * import sys import tkSimpleDialog # # check for filename given as command line parameter # filename = "" coordinates = [] TESTING = 0 #TESTING = 1 if not TESTING : if len( sys.argv) > 1 : filename = sys.argv[1] if not len( filename) : sys.exit( -1) # # filename was given, now read coordinates from stdin # lines = sys.stdin.readlines() # # bring line into appropriate syntax # dowrite = 0 for line in lines : start = 0 if find( line, "coord") != -1 : dowrite = 1 start = 1 if find( line, "bonds") != -1 or find( line, "end") != -1 : dowrite = 0; if dowrite == 1 and start == 0: tokens = split( line) # this is something tricky because we get coordinates in atomic units(bohr) # but need angstroms faktor = 0.529177249 s = tokens[3] + " " for i in range(0,3) : s = s + str( float( tokens[i]) * faktor) + " " coordinates.append( s) # # definition of various variables defaults # variableMethod = "B3LYP" variableBasisset = "Gen" variableCharge = "0" variableMultiplicity = "1" variableCheckpointfile = "" variableMemory = "" variableProcessors = "" variableVerbose = 0 variableViewmol = 0 variableTitle = "" variableOptimization = 1 variableTS = 0 variableNoEigenTest = 0 variableCalcFC = 0 variableReadFC = 0 variableOptAlgorithm = "GDIIS" variablePopulation = "None" variableSolventmethod="None" variableSolventsolvent="Acetonitrile" variableFrequency = 0 variableNoRaman = 0 variableHindered = 0 variableFreqReadFC = 0 variableNMR = 0 variableGFInput = 0 variableGuess = 0 variableGeometry = 0 variablePseudo = 0 variableGuessCheck = 1 # # definition of method dialog # class MethodDialog( tkSimpleDialog.Dialog) : def __init__( self, parent, title, method) : self.method = method tkSimpleDialog.Dialog.__init__( self, parent, title) def body( self, master) : self.var = StringVar() self.radioMethods = [] self.METHODS = ( "B3LYP", "B3PW91", "BP86", "BPW91", "BLYP", "SVWN", "HF", "MP2", "MP4", "CCSD(T)") for i in range( len( self.METHODS)) : self.radioMethods.append( Radiobutton( master, text=self.METHODS[i], \ value=self.METHODS[i], variable=self.var)) self.radioMethods[i].grid( row=i, column=0, sticky=W) if self.METHODS[i] == self.method : self.radioMethods[i].select() def apply( self) : self.method = self.var.get() self.result = 1 # # definition of solvatation model dialog # class SolventMethodDialog( tkSimpleDialog.Dialog) : def __init__( self, parent, title, method) : self.method = method tkSimpleDialog.Dialog.__init__( self, parent, title) def body( self, master) : self.var = StringVar() self.radioMethods = [] self.labelMethods = [] self.METHODS = ( ("None", ""), ("PCM", "(Tomasi)"), ("CPCM", "(Cosmo)"), ("IEFPCM", ""), ("IPCM", "(Isodensity)"), ("SCIPCM", "") ) for i in range( len( self.METHODS)) : self.radioMethods.append( Radiobutton( master, text=self.METHODS[i][0], value=self.METHODS[i][0], variable=self.var)) self.radioMethods[i].grid( row=i, column=0, sticky=W) self.labelMethods.append( Label( master, text=self.METHODS[i][1])) self.labelMethods[i].grid( row=i, column=1, sticky=W) if self.METHODS[i][0] == self.method : self.radioMethods[i].select() def apply( self) : self.method = self.var.get() self.result = 1 # # definition of solvent dialog # class SolventDialog( tkSimpleDialog.Dialog) : def __init__( self, parent, title, solvent) : self.solvent = solvent tkSimpleDialog.Dialog.__init__( self, parent, title) def body( self, master) : self.var = StringVar() self.radioSolvents = [] self.labelEpsilons = [] self.SOLVENTS = ( ("Acetone", "20.7"), ("Acetonitrile", "36.64"), ("Aniline", "6.89"), ("Benzene", "2.247"), ("Carbontetrachloride", "2.228"), ("Chlorobenzene", "5.621"), ("Chloroform", "4.9"), ("Cyclohexane", "2.023"), ("Dichloroethane", "10.36"), ("Dichloromethane", "8.93"), ("Diethylether", "4.335"), ("Dimethylsulfoxide", "46.7"), ("Ethanol", "24.55"), ("Heptane", "1.92"), ("Methanol", "32.63"), ("Nitromethane", "38.2"), ("THF", "7.58"), ("Toluene", "2.379"), ("Water", "78.39"), ) userow = 0 self.labelColumn1 = Label( master, text="Solvent") self.labelColumn1.grid( row=userow, column=0) self.labelColumn2 = Label( master, text="Epsilon") self.labelColumn2.grid( row=userow, column=1, padx=15) userow = userow + 1 self.frame = Frame( master, height=15) self.frame.grid( row=userow, column=0) userow = userow + 1 for i in range( len(self.SOLVENTS)) : self.radioSolvents.append( Radiobutton( master, text=self.SOLVENTS[i][0], value=self.SOLVENTS[i][0], variable=self.var)) self.radioSolvents[i].grid( row=userow, column=0, sticky=W) self.labelEpsilons.append( Label( master, text=self.SOLVENTS[i][1], anchor="w")) self.labelEpsilons[i].grid( row=userow, column=1, sticky=W, padx=15) if self.SOLVENTS[i][0] == self.solvent : self.radioSolvents[i].select() userow = userow + 1 def apply( self) : self.solvent = self.var.get() self.result = 1 # # definition of basisset dialog # class BasissetDialog( tkSimpleDialog.Dialog) : def __init__( self, parent, title, basisset) : self.basisset = basisset tkSimpleDialog.Dialog.__init__( self, parent, title) def body( self, master) : self.SETS = ( "STO-3G", "3-21G", "6-31G", "6-311G", "LanL2DZ", "Gen","ChkBas") self.SETS_WITH_MODIFIERS = ( "3-21G", "6-31G", "6-311G") self.DIFFUSE = ( "None", "+", "++") self.HEAVYPOLAR = ( "None", "d", "2d", "3d", "df", "2df","3df") self.HYDROGENPOLAR = ( "None", "p", "2p", "3p", "pd", "2pd", "3pd") self.frame0 = Frame( master, height=5) self.frame0.grid( row=1, column=0) self.frame1 = Frame( master, height=10) self.frame1.grid( row=90, column=0) self.frame2 = Frame( master, height=5) self.frame2.grid( row=96, column=0) self.labelSet = Label( master, text="Basisset", width=20) self.labelSet.grid( row=0, column=0, sticky=W) self.varSet = StringVar() self.radioSets = [] for i in range( len( self.SETS)) : self.radioSets.append( Radiobutton( master, text=self.SETS[i], \ value=self.SETS[i], variable=self.varSet)) self.radioSets[i].grid( row=i+2, column=0, sticky=W, padx=25) self.labelDiffuse = Label( master, text="Diffuse", width=20) self.labelDiffuse.grid( row=0, column=1, sticky=W) self.varDiffuse = StringVar() self.radioDiffuse = [] for i in range( len( self.DIFFUSE)) : self.radioDiffuse.append( Radiobutton( master, text=self.DIFFUSE[i], \ value=self.DIFFUSE[i], variable=self.varDiffuse)) self.radioDiffuse[i].grid( row=i+2, column=1, sticky=W, padx=40) self.labelHeavypolar = Label( master, text="Heavy atom polar", width=20) self.labelHeavypolar.grid( row=95, column=0, sticky=W) self.varHeavypolar = StringVar() self.radioHeavypolar = [] for i in range( len( self.HEAVYPOLAR)) : self.radioHeavypolar.append( Radiobutton( master, text=self.HEAVYPOLAR[i], \ value = self.HEAVYPOLAR[i], variable=self.varHeavypolar)) self.radioHeavypolar[i].grid( row=100+i, column=0, sticky=W, padx=25) self.labelHydrogenpolar = Label( master, text="Hydrogen polar", width=20) self.labelHydrogenpolar.grid( row=95, column=1, sticky=W) self.varHydrogenpolar = StringVar() self.radioHydrogenpolar = [] for i in range( len( self.HYDROGENPOLAR)) : self.radioHydrogenpolar.append( Radiobutton( master, text=self.HYDROGENPOLAR[i], \ value = self.HYDROGENPOLAR[i], variable=self.varHydrogenpolar)) self.radioHydrogenpolar[i].grid( row=100+i, column=1, sticky=W, padx=40) self.radioSets[3].select() self.radioDiffuse[2].select() self.radioHeavypolar[1].select() self.radioHydrogenpolar[1].select() def apply( self) : extension = 0 for i in self.SETS_WITH_MODIFIERS : if self.varSet.get() == i : extension = 1 #WARNING: currently only Pople basis sets are handled correctly here if extension == 0 : self.basisset = self.varSet.get() else : if self.varDiffuse.get() == "None" : self.basisset = self.varSet.get() else : s = self.varSet.get() self.basisset = s[:len(s)-1] self.basisset = self.basisset + self.varDiffuse.get() + "G" if self.varHeavypolar.get() != "None" : self.basisset = self.basisset + "(" + self.varHeavypolar.get() if self.varHydrogenpolar.get() != "None" : self.basisset = self.basisset + "," + self.varHydrogenpolar.get() self.basisset = self.basisset + ")" self.result = 1 # # definition of final dialog # class FinalDialog( tkSimpleDialog.Dialog) : def __init__( self, parent, title, header) : self.header = header tkSimpleDialog.Dialog.__init__( self, parent, title) def body( self, master) : self.label = Label( master, text="Final output will be:") self.label.grid( row=0, column=0, columnspan=20, sticky=W) self.text = Text( master) self.text.insert( END, join( self.header, "\n")) self.text.grid( row=1, column=0) return self.text def apply( self) : self.result = 1 start = self.text.index( "1.0") end = self.text.index( END) self.textfield = self.text.get( start, end ) # # definition of main window # class Application : def __init__( self, master) : self.mainframe = Frame( master) self.mainframe.pack() userow = 0 self.labelMethod = Label( self.mainframe, text="Method:") self.labelMethod.grid( row=userow, column=0, sticky=W) self.varMethod = StringVar() self.varMethod.set( variableMethod) self.entryMethod = Entry( self.mainframe) self.entryMethod.grid( row=userow, column=1, sticky=W) self.entryMethod.configure( textvariable=self.varMethod) self.buttonMethod = Button( self.mainframe, text="Select", command=self.select_method) self.buttonMethod.grid( row=userow, column=2) self.frame0 = Frame( self.mainframe, width=30) self.frame0.grid( row=userow, column=3) self.labelCharge = Label( self.mainframe, text="Charge:", width=10, anchor="w") self.labelCharge.grid( row=userow, column=4, sticky=W) self.varCharge = StringVar() self.varCharge.set( variableCharge) self.entryCharge = Entry( self.mainframe, width=4) self.entryCharge.grid( row=userow, column=5, sticky=W) self.entryCharge.configure( textvariable=self.varCharge) userow = userow + 1 self.labelBasisset = Label( self.mainframe, text="Basisset:") self.labelBasisset.grid( row=userow, column=0, sticky=W) self.varBasisset = StringVar() self.varBasisset.set( variableBasisset) self.entryBasisset = Entry( self.mainframe) self.entryBasisset.grid( row=userow, column=1, sticky=W) self.entryBasisset.configure( textvariable=self.varBasisset) self.buttonBasisset = Button( self.mainframe, text="Select", command=self.select_basisset) self.buttonBasisset.grid( row=userow, column=2) self.labelMultiplicity = Label( self.mainframe, text="Multiplicity:", width=10, anchor="w") self.labelMultiplicity.grid( row=userow, column=4, sticky=W) self.varMultiplicity = StringVar() self.varMultiplicity.set( variableMultiplicity) self.entryMultiplicity = Entry( self.mainframe, width=4) self.entryMultiplicity.grid( row=userow, column=5, sticky=W) self.entryMultiplicity.configure( textvariable=self.varMultiplicity) userow = userow + 1 self.frame1 = Frame( self.mainframe, height=15) self.frame1.grid( row = userow, column=0) userow = userow + 1 self.labelCheckpointfile = Label( self.mainframe, text="Checkpointfile:", width=12, anchor="w") self.labelCheckpointfile.grid( row=userow, column=0, sticky=W) self.varCheckpointfile = StringVar() self.varCheckpointfile.set( variableCheckpointfile) if variableGuessCheck == 1: check = filename #strip possible directory index = rfind( check, "/") if index >= 0 and index < len( check): check = check[index+1:] #strip possible extension index = rfind( check, ".") if index >= 0 : check = check[0:index] #append .chk and set dialog value check = check + ".chk" self.varCheckpointfile.set( check) self.entryCheckpointfile = Entry( self.mainframe, width=45) self.entryCheckpointfile.configure( textvariable=self.varCheckpointfile) self.entryCheckpointfile.grid( row=userow, column=1, columnspan=20, padx=15) userow = userow + 1 self.frame2 = Frame( self.mainframe, height=10) self.frame2.grid( row = userow, column=0) userow = userow + 1 self.labelMemory = Label( self.mainframe, text="Memory (MB):") self.labelMemory.grid( row=userow, column=0, sticky=W) self.varMemory = StringVar() self.varMemory.set( variableMemory) self.entryMemory = Entry( self.mainframe, width=5) self.entryMemory.configure( textvariable=self.varMemory) self.entryMemory.grid( row=userow, column=1, sticky=W, padx=20) self.labelProcessor = Label( self.mainframe, text="Processors:", width=12, anchor="e") self.labelProcessor.grid( row=userow, column=2, sticky=E, columnspan=2) self.varProcessors = StringVar() self.varProcessors.set( variableProcessors) self.entryProcessors = Entry( self.mainframe, width=3) self.entryProcessors.configure( textvariable=self.varProcessors) self.entryProcessors.grid( row=userow, column=4, sticky=W, padx=15) userow = userow + 1 self.frame3 = Frame( self.mainframe, height=10) self.frame3.grid( row = userow, column=0) userow = userow + 1 self.labelTitle = Label( self.mainframe, text="Title:") self.labelTitle.grid( row=userow, column=0, sticky=W) self.varTitle = StringVar() self.varTitle.set( variableTitle) self.entryTitle = Entry( self.mainframe, width=45) self.entryTitle.configure( textvariable=self.varTitle) self.entryTitle.grid( row=userow, column=1, columnspan=20) userow = userow + 1 self.frame4 = Frame( self.mainframe, height=15) self.frame4.grid( row=userow, column=0) userow = userow + 1 self.labelGeometry = Label( self.mainframe, text="Optimization:") self.labelGeometry.grid( row=userow, column=0, sticky=W) self.varOptimization = IntVar() self.varOptimization.set( variableOptimization) self.checkbuttonOptimization = Checkbutton( self.mainframe, text="Optimize", variable=self.varOptimization) self.checkbuttonOptimization.grid( row=userow, column=1, sticky=W) self.varTS = IntVar() self.varTS.set( variableTS) self.checkbuttonTS = Checkbutton( self.mainframe, text="TS", variable=self.varTS) self.checkbuttonTS.grid( row=userow , column=1, sticky=E) self.varCalcFC = IntVar() self.varCalcFC.set( variableCalcFC) self.checkbuttonCalcFC = Checkbutton( self.mainframe, text="CalcFC", variable=self.varCalcFC) self.checkbuttonCalcFC.grid( row=userow, column=2, sticky=W, padx=15, columnspan=2) self.varReadFC = IntVar() self.varReadFC.set( variableReadFC) self.checkbuttonReadFC = Checkbutton( self.mainframe, text="ReadFC", variable=self.varReadFC) self.checkbuttonReadFC.grid( row=userow, column=4, sticky=W, columnspan=2) userow = userow +1 self.varNoEigenTest = IntVar() self.varNoEigenTest.set( variableNoEigenTest) self.checkbuttonNoEigenTest = Checkbutton( self.mainframe, text="NoEigenTest", variable=self.varNoEigenTest) self.checkbuttonNoEigenTest.grid( row=userow, column=1, sticky=W) userow = userow +1 self.frame4a = Frame( self.mainframe, height=5) self.frame4a.grid( row=userow, column=0) userow = userow +1 self.labelOptAlgorithm = Label( self.mainframe, text="Opt. Algorithm:") self.labelOptAlgorithm.grid( row=userow, column=0, sticky=W) self.OPTALGORITHM = ( "Berny", "GDIIS", "Big") self.radioOptAlgorithm = [] self.varOptAlgorithm = StringVar() self.varOptAlgorithm.set( variableOptAlgorithm) for i in range( len( self.OPTALGORITHM)) : self.radioOptAlgorithm.append( Radiobutton( self.mainframe, text=self.OPTALGORITHM[i],\ value=self.OPTALGORITHM[i], variable=self.varOptAlgorithm)) a = 0 if i == 2 : a = 1 self.radioOptAlgorithm[i].grid( row=userow, column=i+1+a, sticky=W) userow = userow + 1 self.frame5 = Frame( self.mainframe, height=15) self.frame5.grid( row=userow, column=0) userow = userow + 1 self.labelPopulation = Label( self.mainframe, text="Population analysis:") self.labelPopulation.grid( row=userow, column=0, sticky=W) self.POPULATION = ( "None", "NPA", "NBO") self.radioPopulation = [] self.varPopulation = StringVar() self.varPopulation.set( variablePopulation) for i in range( len( self.POPULATION)) : self.radioPopulation.append( Radiobutton( self.mainframe, text=self.POPULATION[i],\ value=self.POPULATION[i], variable=self.varPopulation)) a = 0 if i == 2 : a = 1 self.radioPopulation[i].grid( row=userow, column=i+1+a, sticky=W) userow = userow + 1 self.frame5a = Frame( self.mainframe, height=15) self.frame5a.grid( row = userow, column=0) userow = userow + 1 self.labelSolventmethod = Label( self.mainframe, text="Solvatation model:") self.labelSolventmethod.grid( row=userow, column=0, sticky=W) self.varSolventmethod = StringVar() self.varSolventmethod.set( variableSolventmethod) self.entrySolventmethod = Entry( self.mainframe, width=35) self.entrySolventmethod.configure( textvariable=self.varSolventmethod) self.entrySolventmethod.grid( row=userow, column=1, sticky=W, columnspan=4) self.buttonSolventmethod = Button( self.mainframe, text="Select", command=self.select_solventmethod) self.buttonSolventmethod.grid( row=userow, column=4, sticky=W) userow = userow + 1 self.labelSolventsolvent = Label( self.mainframe, text="Solvent:") self.labelSolventsolvent.grid( row=userow, column=0, sticky=W) self.varSolventsolvent = StringVar() self.varSolventsolvent.set( variableSolventsolvent) self.entrySolventsolvent = Entry( self.mainframe, width=35) self.entrySolventsolvent.configure( textvariable=self.varSolventsolvent) self.entrySolventsolvent.grid( row=userow, column=1, sticky=W, columnspan=4) self.buttonSolventsolvent = Button( self.mainframe, text="Select", command=self.select_solventsolvent) self.buttonSolventsolvent.grid( row=userow, column=4, sticky=W) userow = userow + 1 self.frame6 = Frame( self.mainframe, height=15) self.frame6.grid( row = userow, column=0) userow = userow + 1 self.labelFrequency = Label( self.mainframe, text="Frequencies:") self.labelFrequency.grid( row=userow, column=0, sticky=W) self.varFrequency = IntVar() self.varFrequency.set( variableFrequency) self.checkbuttonFrequency = Checkbutton( self.mainframe, text="Calculate", variable=self.varFrequency) self.checkbuttonFrequency.grid( row=userow, column=1, sticky=W) self.varNoRaman = IntVar() self.varNoRaman.set( variableNoRaman) self.checkbuttonNoRaman = Checkbutton( self.mainframe, text="NoRaman", variable=self.varNoRaman) self.checkbuttonNoRaman.grid( row=userow, column=2, columnspan=2, sticky=W) userow = userow + 1 self.varHindered = IntVar() self.varHindered.set( variableHindered) self.checkbuttonHindered = Checkbutton( self.mainframe, text="Hindered", variable=self.varHindered) self.checkbuttonHindered.grid( row=userow, column=1, sticky=W) self.varFreqReadFC = IntVar() self.varFreqReadFC.set( variableFreqReadFC) self.checkbuttonFreqReadFC = Checkbutton( self.mainframe, text="ReadFC", variable=self.varFreqReadFC) self.checkbuttonFreqReadFC.grid( row=userow, column=2, columnspan=2,sticky=W) userow = userow + 1 self.frame7 = Frame( self.mainframe, height=15) self.frame7.grid( row=userow, column=0) userow = userow + 1 self.labelMisc = Label( self.mainframe, text="Miscellanous:") self.labelMisc.grid( row=userow, column=0, sticky=W) self.varNMR = IntVar() self.varNMR.set( variableNMR) self.checkbuttonNMR = Checkbutton( self.mainframe, text="NMR shifts", variable=self.varNMR) self.checkbuttonNMR.grid( row=userow, column=1, sticky=W) self.varGFInput = IntVar() self.varGFInput.set( variableGFInput) self.update_basisset( self.varBasisset.get()) self.checkbuttonGFInput = Checkbutton( self.mainframe, text="GFInput", variable=self.varGFInput) self.checkbuttonGFInput.grid( row=userow, column=2, sticky=W) userow = userow + 1 self.varVerbose = IntVar() self.varVerbose.set( variableVerbose) self.checkbuttonVerbose = Checkbutton( self.mainframe, text="Verbose output", variable=self.varVerbose) self.checkbuttonVerbose.grid( row=userow, column=1, sticky=W) self.varViewmol = IntVar() self.varViewmol.set( variableViewmol) self.checkbuttonViewmol = Checkbutton( self.mainframe, text="MO coeff.", variable=self.varViewmol) self.checkbuttonViewmol.grid( row=userow, column=2, columnspan=20, sticky=W) userow = userow + 1 self.varGuess = IntVar() self.varGuess.set( variableGuess) self.checkbuttonGuess = Checkbutton( self.mainframe, text="Guess=Read", variable=self.varGuess) self.checkbuttonGuess.grid( row=userow, column=1, sticky=W) self.varGeometry = IntVar() self.varGeometry.set( variableGeometry) self.checkbuttonGeometry = Checkbutton( self.mainframe, text="Geom=AllCheck", variable=self.varGeometry) self.checkbuttonGeometry.grid( row=userow, column=2, sticky=W, columnspan=4) userow = userow + 1 self.varPseudo = IntVar() self.varPseudo.set( variablePseudo) self.checkbuttonPseudo = Checkbutton( self.mainframe, text="Pseudo=Read", variable=self.varPseudo) self.checkbuttonPseudo.grid( row=userow, column=1, sticky=W) userow = userow + 1 self.frame9 = Frame( self.mainframe, height=25) self.frame9.grid( row=userow, column=0) userow = userow + 1 self.button = Button( self.mainframe, text="Finish", fg="red", command=self.show_final_dialog) self.button.grid( row=userow, columnspan=100) userow = userow + 1 self.frame10 = Frame( self.mainframe, height=10) self.frame10.grid( row=userow, column=0) userow = userow + 1 self.labelCopyright = Label( self.mainframe, text="Copyright © 2002 Stephan Schenk ", font=("Times", 8)) self.labelCopyright.grid( row=userow, column=0, columnspan=4, sticky=W) def select_method( self) : d = MethodDialog( root, "Method", self.varMethod.get()) if d.result == 1 : self.update_method( d.method) def update_method( self, text) : self.varMethod.set( text) variableMethod = text def select_basisset( self) : d = BasissetDialog( root, "Basisset", self.varBasisset.get()) if d.result == 1 : self.update_basisset( d.basisset) def update_basisset( self, text) : self.varBasisset.set( text) variableBasisset = text if text == "Gen" or text == "ChkBas" : self.varGFInput.set( 1) def select_solventmethod( self) : d = SolventMethodDialog( root, "Solvatation Model", self.varSolventmethod.get()) if d.result == 1: self.update_solventmethod( d.method) def update_solventmethod( self, text) : self.varSolventmethod.set( text) variableSolventmethod = text def select_solventsolvent( self) : d = SolventDialog( root, "Solvent", self.varSolventsolvent.get()) if d.result == 1: self.update_solventsolvent( d.solvent) def update_solventsolvent( self, text) : self.varSolventsolvent.set( text) variableSolventsolvent = text def show_final_dialog( self) : header = [] # header.append( "$RunGauss") #%-section if self.varCheckpointfile.get() != "" : header.append( "%chk=" + self.varCheckpointfile.get()) if self.varMemory.get() != "" : header.append( "%mem=" + self.varMemory.get() + "MB") if self.varProcessors.get() != "": header.append( "%nproc=" + self.varProcessors.get()) #route-section s = "#" if self.varVerbose.get() == 1: s = s + "P " s = s + self.varMethod.get() + "/" + self.varBasisset.get() header.append( s) if self.varOptimization.get() == 1 : s = "Opt" if self.varTS.get() == 1\ or self.varNoEigenTest.get() == 1\ or self.varCalcFC.get() == 1\ or self.varReadFC.get() == 1\ or self.varOptAlgorithm.get() == "GDIIS"\ or self.varOptAlgorithm.get() == "Big" : s = s + "=(" if self.varTS.get() == 1 : s = s + "TS" if self.varNoEigenTest.get() == 1\ or self.varCalcFC.get()== 1\ or self.varReadFC.get() == 1\ or self.varOptAlgorithm.get() == "GDIIS"\ or self.varOptAlgorithm.get() == "Big" : s = s + "," if self.varNoEigenTest.get() == 1 : s = s + "NoEigenTest" if self.varCalcFC.get() == 1\ or self.varReadFC.get() == 1\ or self.varOptAlgorithm.get() == "GDIIS"\ or self.varOptAlgorithm.get() == "Big" : s = s + "," if self.varCalcFC.get() == 1 : s = s + "CalcFC" if self.varReadFC.get() == 1\ or self.varOptAlgorithm.get() == "GDIIS"\ or self.varOptAlgorithm.get() == "Big" : s = s + "," if self.varReadFC.get() == 1 : s = s + "ReadFC" if self.varOptAlgorithm.get() == "GDIIS"\ or self.varOptAlgorithm.get() == "Big" : s = s + "," if self.varOptAlgorithm.get() == "GDIIS" : s = s + "GDIIS" elif self.varOptAlgorithm.get() == "Big" : s = s + "Big" s = s + ")" header.append( s) if self.varFrequency.get() == 1 : s = "Freq" if self.varNoRaman.get() == 1\ or self.varHindered.get() == 1\ or self.varFreqReadFC.get() == 1: s = s + "=(" if self.varFreqReadFC.get() == 1: s = s + "ReadFC" if self.varNoRaman.get() == 1: if self.varFreqReadFC.get() == 1: s = s + "," s = s + "NoRaman" if self.varHindered.get() == 1: if self.varFreqReadFC.get() == 1\ or self.varNoRaman.get() == 1: s = s + "," s = s + "Hindered" s = s + ")" header.append( s) if self.varNMR.get() == 1 : s = "NMR" header.append( s) s = "Pop=" if self.varPopulation.get() == "NBO" : s = s + "NBORead IOP(3/59=10)" else : s = s + self.varPopulation.get() header.append( s) if self.varViewmol.get() == 1 : s = "GFPrint Iop(5/33=2)" header.append( s) if self.varGFInput.get() == 1 : s = "GFInput" header.append( s) # s = "SCF=(Direct,Tight)" # header.append( s) if lower( self.varSolventmethod.get()) != "none" : s = "SCRF=(" + self.varSolventmethod.get() + "," s = s + "Solvent=" + self.varSolventsolvent.get() + ")" header.append( s) if self.varGuess.get() == 1: s = "Guess=Read" header.append( s) if self.varGeometry.get() == 1: s = "Geom=AllCheck" header.append( s) if self.varPseudo.get() == 1: s = "Pseudo=Read" header.append( s) header.append( "")#trailing blank line #title section if len( self.varTitle.get()) > 0 : header.append( self.varTitle.get()) header.append( "") #charge, multiplicity if self.varGeometry.get() != 1: header.append( self.varCharge.get() + " " + self.varMultiplicity.get()) #cartesian coordinates if self.varGeometry.get() != 1: for line in coordinates : header.append( line) header.append( "") #nbo section if self.varPopulation.get() == "NBO" : header.append( "$nbo reson bndidx $end") header.append( "") #end of input file generation d = FinalDialog( root, "Output", header) if d.result == 1 : file = open( filename, "w") file.write( d.textfield) file.close() self.mainframe.quit() # # main program # root = Tk() root.tk_strictMotif( 1) app = Application( root) root.title('Input for Gaussian 98') root.mainloop()