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From: <bao...@us...> - 2006-03-05 22:19:32
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Revision: 2 Author: baoilleach Date: 2006-03-05 14:18:59 -0800 (Sun, 05 Mar 2006) ViewCVS: http://svn.sourceforge.net/cclib/?rev=2&view=rev Log Message: ----------- Removed GaussSum code from cclib. Moved G03.float to Logfile.float. Removed ref rence to non-cclib modules (namely, utils.py and gnupy.py). Modified Paths: -------------- trunk/src/cclib/parser.py Modified: trunk/src/cclib/parser.py =================================================================== --- trunk/src/cclib/parser.py 2006-03-04 17:23:22 UTC (rev 1) +++ trunk/src/cclib/parser.py 2006-03-05 22:18:59 UTC (rev 2) @@ -1,9 +1,9 @@ """ -GaussSum is a parser for computational chemistry log files. +cclib is a parser for computational chemistry log files. -See http://gausssum.sf.net for more information. +See http://cclib.sf.net for more information. -Copyright (C) 2005 Noel O'Boyle <bao...@gm...> +Copyright (C) 2006 Noel O'Boyle and Adam Tenderholt This program is free software; you can redistribute and/or modify it under the terms of the GNU General Public License as published by the @@ -17,10 +17,8 @@ Contributions (monetary as well as code :-) are encouraged. """ -import math,sys,logging,copy,re,os,time +import math,sys,logging,copy,re,os,time # How many of these are necessary? import Numeric -from utils import * -from gnupy import Gnuplot def convertor(value,fromunits,tounits): """Convert from one set of units to another. @@ -52,474 +50,14 @@ class Logfile(object): """Abstract class that contains the methods that act on data parsed from various types of logfile.""" + def __init__(self,filename): + self.filename = filename - def tidyevalue(self): - """Create a namedlist of orbital number, orbital name and evalue.""" + def float(number): + """Convert a string to a float avoiding the problem with Ds.""" + number = number.replace("D","E") + return float(number) - if not hasattr(self,"orbitalname"): - self.calcorbitalname() - - numbers = range(len(self.evalue[0]),0,-1) - orbitalname = copy.deepcopy(self.orbitalname) - - for x in orbitalname: - x.reverse() - evalue = copy.deepcopy(self.evalue) - for y in evalue: - y.reverse() - - if len(self.HOMO)==1: - # Restricted - colA = Namedlist("Orbital no.",numbers) - colB = Namedlist("Name",orbitalname[0]) - colC = Namedlist("Eigenvalue (eV)",evalue[0]) - t = colA + colB + colC - else: - # Unrestricted - colA = Namedlist("Orbital no.",numbers) - colB = Namedlist("Alpha Name",orbitalname[0]) - colC = Namedlist("Alpha Eigenvalue (eV?)",evalue[0]) - colD = Namedlist("Beta Name",orbitalname[1]) - colE = Namedlist("Beta Eigenvalue (eV?)",evalue[1]) - t = colA + colB + colC + colD + colE - - return t - - def calcorbitalname(self): - """Calculate the name of each orbital in terms of HOMO/LUMO.""" - - self.logger.info("Calculating orbitalname [[]]") - self.orbitalname = [] - for homo in self.HOMO: - names = [] - for i in range(0,len(self.evalue[0])): # i runs over orbital indices - if i==homo: - name = "HOMO" - elif i==homo+1: - name = "LUMO" - elif i>homo: - name = "L + %d" % (i-homo-1) - else: - name = "H - %d" % (homo-i) - names.append(name) - self.orbitalname.append(names) - - - def calcscfprogress(self): - """Calculate the progress of the self-consistent field convergence. - - Requires: - scfvalue - scftarget - """ - self.logger.info("Calculating scfprogress [[]]") - answer = [] - for geom in self.scfvalue: - thisgeom = [] - for scfcycle in range(len(geom[0])): - progress = 0 - for i in range(len(self.scftarget)): - target = self.scftarget[i] - value = geom[i][scfcycle] - if value>target: - progress += math.log(value/target) - thisgeom.append(progress) - answer.append(thisgeom) - self.scfprogress = answer - - def tidyscfprogress(self): - """Print out the progress of the self-consistent field convergence.""" - - df = Namedlist("Step",range(1,len(self.scfprogress[-1])+1)) - df += Namedlist("Progress",self.scfprogress[-1]) - - return df - - def plotscfprogress(self,filename): - """Plot the progress of the SCF optimisation.""" - self.logger.info("Plotting the progress of the SCF convergence") - - g = Gnuplot(filename) - - g.data( zip(range(1,len(self.scfprogress[-1])+1),self.scfprogress[-1]),"notitle with lines") - g.data( zip(range(1,len(self.scfprogress[-1])+1),self.scfprogress[-1]),"notitle with points") - - g.commands( "set xrange [%d:%d]" % (1,len(self.scfprogress[-1])), - "set yrange [0:]", - "set title 'Progress of the SCF convergence'", - "set xlabel 'Step number", - "set ylabel 'Progress'" ) - - g.plot() - - - def tidygeoprogress(self): - """Print out the progress of the geometry optimisation.""" - - df = Namedlist("Step",range(1,len(self.geoprogress)+1)) - df += Namedlist("Progress",self.geoprogress) - - return df - - def calcgeoprogress(self): - """Calculate the progress of the geometry optimisation. - - Requires: - geovalue - geotarget - """ - self.logger.info("Calculating geoprogress []") - answer = [] - for geom in self.geovalue: - progress = 0 - for i in range(len(self.geotarget)): - target = self.geotarget[i] - value = geom[i] - if value>target: - progress += math.log(value/target) - answer.append(progress) - self.geoprogress = answer - - def plotgeoprogress(self,filename): - """Plot the progress of the geometry optimisation.""" - self.logger.info("Plotting the progress of the geometry optimisation") - - g = Gnuplot(filename) - - g.data( zip(range(1,len(self.geoprogress)+1),self.geoprogress),"notitle with lines") - g.data( zip(range(1,len(self.geoprogress)+1),self.geoprogress),"notitle with points") - - g.commands( "set xrange [%d:%d]" % (1,len(self.geoprogress)), - "set yrange [0:]", - 'set title "Progress of the geometry optimisation"', - 'set xlabel "Step number"', - 'set ylabel "Progress"' ) - - g.plot() - - - def tidyirspectrum(self): - """Print out the IR spectrum.""" - - df = Namedlist("Energy (cm-1)",self.irspectrum.xvalues) - df += Namedlist("Intensity",self.irspectrum.spectrum[:,0]) - - return df - - def plotirspectrum(self,filename): - """Plot the IR spectrum.""" - - self.logger.info("Plotting the IR spectrum") - - start = self.irspectrum.start - end = self.irspectrum.end - - g = Gnuplot(filename) - - g.data( zip(self.irspectrum.xvalues,self.irspectrum.spectrum[:,0]),"notitle with lines") - - g.commands( "set xlabel 'Frequency (cm-1)'", - "set ylabel 'IR activity'", - "set xrange [%f:%f] reverse" % (start,end), - "set yrange [*:*] reverse", - "set key bottom", - "set title 'IR spectrum'" ) - - g.plot() - - def tidyramanspectrum(self): - """Print out the Raman spectrum.""" - - df = Namedlist("Energy (cm-1)",self.ramanspectrum.xvalues) - df += Namedlist("Intensity",self.ramanspectrum.spectrum[:,0]) - - return df - - def plotramanspectrum(self,filename): - """Plot the Raman spectrum.""" - - self.logger.info("Plotting the Raman spectrum") - - start = self.ramanspectrum.start - end = self.ramanspectrum.end - - g = Gnuplot(filename) - - g.data( zip(self.ramanspectrum.xvalues,self.ramanspectrum.spectrum[:,0]),"notitle with lines") - - g.commands( "set xlabel 'Frequency (cm-1)'", - "set ylabel 'Raman activity'", - "set title 'Raman spectrum'" ) - - g.plot() - - def tidyuvspectrum(self): - """Print out the UV spectrum.""" - - df = Namedlist("Energy (cm-1)",self.uvspectrum.xvalues) - df += Namedlist("Wavelength (nm)", - [convertor(x,"cm-1","nm") for x in self.uvspectrum.xvalues]) - df += Namedlist("Oscillator strength", self.uvspectrum.spectrum[:,0]) - - return df - - - def calcuvspectrum(self): - """Convolute the UV spectrum. - - Requires: - etenergy - etosc - """ - self.logger.info("Calculating uvspectrum 'GaussianSpectrum'") - # UV spectrum is Gaussian in *energy* not *wavelength* - start = convertor(self.pref['uvvis.start'],"nm","cm-1") - end = convertor(self.pref['uvvis.end'],"nm","cm-1") - - t = GaussianSpectrum(start,end,self.pref['uvvis.numpoints'], - ( self.etenergy,[[x*2.174e8/self.pref['uvvis.fwhm'] for x in self.etosc]] ), - self.pref['uvvis.fwhm']) - self.uvspectrum = t - - def plotuvspectrum(self,filename): - """Plot the UV spectrum.""" - - self.logger.info("Plotting the UV spectrum") - wavelen = [convertor(x,"cm-1","nm") for x in self.uvspectrum.xvalues] - start = convertor(self.uvspectrum.start,"cm-1","nm") - end = convertor(self.uvspectrum.end,"cm-1","nm") - - g = Gnuplot(filename) - - g.data( zip(wavelen,self.uvspectrum.spectrum[:,0]),"notitle with lines") - g.data( zip(self.etwavelen,self.etosc),"notitle axes x1y2 with impulses") - - g.commands( "set xrange [%f:%f]" % (start,end), - "set ytics nomirror", - "set y2tics", - 'set title "UV spectrum"', - 'set ylabel "Epsilon"', - 'set y2label "Oscillator strength"' ) - - g.plot() - - - def calcirspectrum(self): - """Convolute the IR spectrum. - - Requires: - vibfreq - ir - """ - self.logger.info("Calculating irspectrum 'Spectrum'") - # IR spectrum is Lorentzian in energy - start = self.pref['ir.start'] - end = self.pref['ir.end'] - - t = Spectrum(start,end,self.pref['ir.numpoints'], - [zip(self.vibfreq,self.ir)], - self.pref['ir.fwhm'], lorentzian) - self.irspectrum = t - - def calcramanspectrum(self): - """Convolute the Raman spectrum. - - Requires: - vibfreq - raman - """ - self.logger.info("Calculating ramanspectrum 'Spectrum'") - # Raman spectrum is Lorentzian in energy - start = self.pref['raman.start'] - end = self.pref['raman.end'] - - t = Spectrum(start,end,self.pref['raman.numpoints'], - [zip(self.vibfreq,self.raman)], - self.pref['raman.fwhm'], lorentzian) - self.ramanspectrum = t - - - def calcpdos(self): - """Calculate the contribution of various groups to each orbital. - - Requires: - mocoeff - overlap - - Optional: - groups (defaults to "allorbitals") - """ - self.logger.info("Calculating pdos") - # contrib is a matrix of the contributions of each basis fn to each MO - # dot() is matrix multiplication - # * is tensor multiplication(?): corresponding entries are multiplied - contrib = self.mocoeff * Numeric.dot(self.mocoeff,self.overlap) - - if not hasattr(self,"groups"): - self.groups = Groups(self.orbitals,type="allorbitals") - - groups = self.groups.groups - groupnames = groups.keys() - data = Numeric.zeros( (self.NBsUse,len(groups)), "float") - - for i,groupname in enumerate(groupnames): - for basisfn in groups[groupname]: - data[:,i] += contrib[:,basisfn] - - self.pdos = data - - def tidypdos(self): - """Create a nice dataframe for the pdos.""" - - if not hasattr(self,"orbitalname"): - self.calcorbitalname() - orbitalname = copy.deepcopy(self.orbitalname) - for x in orbitalname: - x.reverse() - evalue = copy.deepcopy(self.evalue) - for y in evalue: - y.reverse() - - groupnames = self.groups.groups.keys() - numbers = range(len(self.evalue[0]),0,-1) - colA = Namedlist("Orbital number",numbers) - - if len(self.HOMO)==1: - # Restricted - colB = Namedlist("Name",orbitalname[0]) - colC = Namedlist("Eigenvalue (eV)",evalue[0]) - t = colA + colB + colC - for i in range(len(groupnames)): - groupdata = list(self.pdos[:,i]) - groupdata.reverse() - t += Namedlist(groupnames[i],groupdata) - else: - # Unrestricted - pass - - return t - - def tidydosspectrum(self): - """Print the dos spectrum nicely.""" - - df = Namedlist("Energy (eV)",self.dosspectrum[0].xvalues) - for i,spectrum in enumerate(self.dosspectrum): - name = "DOS" - if len(self.HOMO)==2: - name = ["Alpha DOS","Beta DOS"] [i] - df += Namedlist(name, spectrum.spectrum[:,i]) - - return df - - def plotdosspectrum(self,filename): - """Plot the DOS spectrum.""" - - self.logger.info("Plotting the DOS spectrum") - - start = self.dosspectrum[0].start - end = self.dosspectrum[0].end - - g = Gnuplot(filename) - - g.data( zip(self.dosspectrum[0].xvalues,self.dosspectrum[0].spectrum[:,0]),'title "DOS spectrum"') - # HOMO holds the index of the HOMO in evalue - realorbs = [ (x,-1) for x in self.evalue[0][:self.HOMO[0]+1] ] - virtorbs = [ (x,-1) for x in self.evalue[0][self.HOMO[0]+1:] ] - g.data(realorbs,'title "Occupied orbitals" with impulses') - g.data(virtorbs,'title "Virtual orbitals" with impulses') - - g.commands( "set data style lines", - "set xlabel 'Energy (eV)'", - "set xrange [%f:%f]" % (start,end), - "set yrange [-1:*]", - 'set title "Density of states spectrum"' ) - - g.plot() - - - def calcdosspectrum(self): - """Convolute the density of states spectrum.""" - self.logger.info("Calculating dosspectrum") - self.dosspectrum = [] - - for i in range(len(self.HOMO)): - t = GaussianSpectrum(self.pref['dos.start'],self.pref['dos.end'],self.pref['dos.numpoints'], - ( self.evalue[i], [[1]*len(self.evalue[i])]), - self.pref['dos.fwhm']) - self.dosspectrum.append(t) - - def tidypdosspectrum(self): - """Make a nice print out of the pdosspectrum.""" - - groups = self.groups.groups - groupnames = groups.keys() - - df = Namedlist("Energy (eV)",self.pdosspectrum[0].xvalues) - for i,spectrum in enumerate(self.pdosspectrum): - prefix = "" - if len(self.HOMO)==2: - prefix = ["Alpha","Beta"] [i] - df += Namedlist([prefix+x for x in groupnames], spectrum.spectrum) - - return df - - def plotpdosspectrum(self,filename,stacked=False): - """Plot the PDOS spectrum.""" - - self.logger.info("Plotting the PDOS spectrum") - - start = self.pdosspectrum[0].start - end = self.pdosspectrum[0].end - - g = Gnuplot(filename) - - tot = Numeric.zeros( len(self.pdosspectrum[0].xvalues),"double" ) - for i,v in enumerate(self.groups.groups.keys()): - g.data( zip(self.pdosspectrum[0].xvalues,tot+self.pdosspectrum[0].spectrum[:,i]), 'title "%s"' % v) - if stacked: - tot += self.pdosspectrum[0].spectrum[:,i] - - # HOMO holds the index of the HOMO in evalue - realorbs = [ (x,-1) for x in self.evalue[0][:self.HOMO[0]+1] ] - virtorbs = [ (x,-1) for x in self.evalue[0][self.HOMO[0]+1:] ] - g.data(realorbs,'title "Occupied orbitals" with impulses') - g.data(virtorbs,'title "Virtual orbitals" with impulses') - - g.commands( "set data style lines", - "set xlabel 'Energy (eV)'", - "set xrange [%f:%f]" % (start,end), - "set yrange [-1:*]", - 'set title "Partial density of states spectrum"' ) - g.plot() - - - def calcpdosspectrum(self): - """Convolute the partial density of states spectrum.""" - self.logger.info("Calculating pdosspectrum") - - self.pdosspectrum = [] - groups = self.groups.groups - groupnames = groups.keys() - - if len(self.HOMO)==1: - # Restricted - peaks = ( self.evalue[0],[self.pdos[:,x] for x in range(len(groups))] ) - t = GaussianSpectrum(self.pref['dos.start'],self.pref['dos.end'],self.pref['dos.numpoints'], - peaks,self.pref['dos.fwhm']) - self.pdosspectrum.append(t) - else: - # Unrestricted - peaks = ( self.evalue[0],[self.pdos[0][:,x] for x in range(len(groups))] ) - t = GaussianSpectrum(self.pref['dos.start'],self.pref['dos.end'],self.pref['dos.numpoints'], - peaks,self.pref['dos.fwhm']) - self.pdosspectrum.append(t) - peaks = ( self.evalue[1],[self.pdos[1][:,x] for x in range(len(groups))] ) - t = GaussianSpectrum(self.pref['dos.start'],self.pref['dos.end'],self.pref['dos.numpoints'], - peaks,self.pref['dos.fwhm']) - self.pdosspectrum.append(t) - - - class G03(Logfile): """A Gaussian 03 log file @@ -540,11 +78,6 @@ SCFRMS,SCFMAX,SCFENERGY = range(3) # Used to index self.scftarget[] def __init__(self,filename): - self.filename = filename - - # Set up the preferences (with the default values) - self.pref = Preferences() - # Set up the logger... # Note: all loggers with the same name share the logger. # Here, loggers with different filenames are different @@ -612,11 +145,11 @@ if not hasattr(self,"scftarget"): self.logger.info("Creating attribute scftarget[]") self.scftarget = [None]*3 - self.scftarget[G03.SCFRMS] = G03.float(line.split('=')[1].split()[0]) + self.scftarget[G03.SCFRMS] = self.float(line.split('=')[1].split()[0]) if line[1:44]=='Requested convergence on MAX density matrix': - self.scftarget[G03.SCFMAX] = G03.float(line.strip().split('=')[1][:-1]) + self.scftarget[G03.SCFMAX] = self.float(line.strip().split('=')[1][:-1]) if line[1:44]=='Requested convergence on energy': - self.scftarget[G03.SCFENERGY] = G03.float(line.strip().split('=')[1][:-1]) + self.scftarget[G03.SCFENERGY] = self.float(line.strip().split('=')[1][:-1]) if line[1:10]=='Cycle 1': # Extract SCF convergence information (QM calcs) @@ -630,15 +163,15 @@ self.logger.debug(line) if line.find(" RMSDP")==0: parts = line.split() - newlist[G03.SCFRMS].append(G03.float(parts[0].split('=')[1])) - newlist[G03.SCFMAX].append(G03.float(parts[1].split('=')[1])) + newlist[G03.SCFRMS].append(self.float(parts[0].split('=')[1])) + newlist[G03.SCFMAX].append(self.float(parts[1].split('=')[1])) energy = 1.0 if len(parts)>4: energy = parts[2].split('=')[1] if energy=="": - energy = G03.float(parts[3]) + energy = self.float(parts[3]) else: - energy = G03.float(energy) + energy = self.float(energy) # I moved the following line back a TAB to see the effect # (it was originally part of the above "if len(parts)") newlist[G03.SCFENERGY].append(energy) @@ -658,7 +191,7 @@ while line.find(" Energy")==-1: self.logger.debug(line) parts = line.strip().split() - self.scfvalue[0].append(G03.float(parts[-1][:-1])) + self.scfvalue[0].append(self.float(parts[-1][:-1])) line = inputfile.next() if line[1:9]=='SCF Done': @@ -684,12 +217,12 @@ self.logger.debug(line) parts = line.split() try: - value = G03.float(parts[2]) + value = self.float(parts[2]) except ValueError: self.logger.error("Problem parsing the value for geometry optimisation: %s is not a number." % parts[2]) else: newlist[i] = value - self.geotarget[i] = G03.float(parts[3]) + self.geotarget[i] = self.float(parts[3]) self.geovalue.append(newlist) if line[1:19]=='Orbital symmetries' and not hasattr(self,"orbsym"): @@ -744,7 +277,7 @@ i = 0 while i*10+4<len(part): x = part[i*10:(i+1)*10] - self.evalue[0].append(G03.float(x)*27.2114) # from a.u. (hartrees) to eV + self.evalue[0].append(self.float(x)*27.2114) # from a.u. (hartrees) to eV i += 1 line = inputfile.next() if line.find('Beta')==2: @@ -765,7 +298,7 @@ i = 0 while i*10+4<len(part): x = part[i*10:(i+1)*10] - self.evalue[1].append(G03.float(x)*27.2114) # from a.u. (hartrees) to eV + self.evalue[1].append(self.float(x)*27.2114) # from a.u. (hartrees) to eV i += 1 line = inputfile.next() @@ -786,17 +319,17 @@ self.logger.debug(line) self.vibsym.extend(line.split()) # Adding new symmetry line = inputfile.next() - self.vibfreq.extend(map(G03.float,line[15:].split())) # Adding new frequencies + self.vibfreq.extend(map(self.float,line[15:].split())) # Adding new frequencies [inputfile.next() for i in [0,1]] # Skip two lines line = inputfile.next() - self.ir.extend(map(G03.float,line[15:].split())) # Adding IR intensities + self.ir.extend(map(self.float,line[15:].split())) # Adding IR intensities line = inputfile.next() if line.find("Raman")>=0: if not hasattr(self,"raman"): self.raman = [] self.logger.info("Creating attribute raman[]") line = inputfile.next() - self.raman.extend(map(G03.float,line[15:].split())) # Adding Raman intensities + self.raman.extend(map(self.float,line[15:].split())) # Adding Raman intensities line = inputfile.next() while len(line[:15].split())>0: line = inputfile.next() @@ -818,9 +351,9 @@ # Excited State 2: ?Spin -A 0.1222 eV 10148.75 nm f=0.0000 parts = line[36:].split() self.logger.debug(parts) - self.etenergy.append(convertor(G03.float(parts[0]),"eV","cm-1")) - self.etwavelen.append(G03.float(parts[2])) - self.etosc.append(G03.float(parts[4].split("=")[1])) + self.etenergy.append(convertor(self.float(parts[0]),"eV","cm-1")) + self.etwavelen.append(self.float(parts[2])) + self.etosc.append(self.float(parts[4].split("=")[1])) self.etsym.append(line[21:36].split()) line = inputfile.next() @@ -846,7 +379,7 @@ tomoindex = 1 toMO = int(p.match(toMO).group()) - percent = G03.float(t[1]) + percent = self.float(t[1]) sqr = percent**2*2 # The fractional contribution of this CI if percent<0: sqr = -sqr @@ -865,7 +398,7 @@ parts = line.strip().split() while len(parts)==5: try: - R = G03.float(parts[-1]) + R = self.float(parts[-1]) except ValueError: # nan or -nan if there is no first excited state # (for unrestricted calculations) @@ -973,18 +506,7 @@ inputfile.close() - -# @staticmethod - def float(number): - """Convert a string to a float.""" - try: - ans = float(number) - except ValueError: - number = "E".join(number.split("D")) - ans = float(number) - return ans - float = staticmethod(float) - +# Note to self: Needs to be added to the main parser def extractTrajectory(self): """Extract trajectory information from a Gaussian logfile.""" inputfile = open(self.filename,"r") @@ -997,7 +519,7 @@ line = inputfile.next() parts = line.strip().split() # Conversion from a.u. to Angstrom - coords.append([ G03.float(x)*0.5292 for x in [parts[3],parts[5],parts[7]] ]) + coords.append([ self.float(x)*0.5292 for x in [parts[3],parts[5],parts[7]] ]) self.traj.append(coords) if line==" Trajectory summary\n": # self.trajSummaryHeader = inputfile.next().strip().split() @@ -1010,33 +532,6 @@ inputfile.close() assert len(self.traj)==len(self.trajSummary) - def writeTrajectory(self,outputfilename): - """Write trajectory information to a quasi-PDB file.""" - outputfile = open(outputfilename,"w") - pt = PeriodicTable() - for i in range(len(self.traj)): - for j in range(self.NAtoms): - line = "HETATM %4d %2s UNK % .3f % .3f % .3f 0.00 0.00 %2s\n" % (j+1,pt.element[self.atomicNo[j]],self.traj[i][j][0],self.traj[i][j][1],self.traj[i][j][2],pt.element[self.atomicNo[j]]) - outputfile.write(line) - if hasattr(self,"connect"): - for k,v in self.connect[i].iteritems(): - line = "CONECT %4d" % (k+1) - for value in v: - line += " %4d" % (value+1) - outputfile.write(line+"\n") - - outputfile.write("END\n") - outputfile.close() - - def writeTrajectorySummary(self,outputfilename): - """Write trajectory summary information to TSF.""" - outputfile = open(outputfilename,"w") - header = "\t".join(["Time (fs)","Kinetic (au)","Potent (au)","Delta E (au)","Delta A (h-bar)"]) - outputfile.write(header+"\n") - for x in self.trajSummary: - outputfile.write("\t".join(x)+"\n") - outputfile.close() - if __name__=="__main__": import doctest,parser doctest.testmod(parser,verbose=False) This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
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