def printFocalPointTable(self, type='default'):
for title in self.reactions:
print title
diff = self.reactions[title]
focal = diff.getFocalPoint()
#now we want to subtract the mp2 from the scf
incrementalData = []
preceeding = None
finalData = None
eTypes = []
for etype in FocalPoint.ENERGY_LIST:
nextData = focal.getData(wavefunction=etype)
if nextData and preceeding: #subtract!
nextData.setMatchCriteria('basis')
preceeding.setMatchCriteria('basis')
newData = nextData - preceeding
newData.setAttributes(wavefunction=etype)
preceeding = nextData
finalData = nextData #keep update
incrementalData.extend(newData)
eTypes.append(etype)
elif nextData:
newData = nextData
preceeding = nextData
finalData = nextData #keep update
incrementalData.extend(newData)
eTypes.append(etype)
eTypes.append('Final E')
basisTemplate = self.extrapolation.getBasisTemplate()
basisSets = map( lambda x: basisTemplate % x, range(2, MAX_BASIS) ) + ['cbs']
#add the final energies as a column
finalData = finalData.copy() #make a copy so we don't overwrite things
finalData.setAttributes(wavefunction='Final E')
incrementalData.extend(finalData)
incrementalData = DataSet(incrementalData)
incrementalData.convertUnits('kcal')
incrementedFP = incrementalData.getDataTable(row=('basis', basisSets), column=('wavefunction',eTypes), sort=False)
import filemaker
print filemaker.makeTable(incrementedFP, type=type)
def makeTable(self, type='default'):
import filemaker
return filemaker.makeTable(self, type)
def __str__(self):
import filemaker
return filemaker.makeTable(self)
