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41 lines
1.6 KiB
Python
41 lines
1.6 KiB
Python
from ..formatHandlerBase import formatHandlerBase
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from ..formatName import formatName
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from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector,getSubtablesRange
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from ...utils import getValFromCell, checkFloat
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@formatName("TBE")
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class TBEHandler(formatHandlerBase):
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def readFromTable(self,table):
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datalist=list()
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subtablesRange=getSubtablesRange(table)
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for myrange in subtablesRange:
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datacls=dict()
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mymolecule=str(table[myrange[0],0])
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initialState=self.TexOps.initialStates[mymolecule]
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mymethod=(method("TBE","aug-cc-pVTZ"),method("TBE(Full)","CBS"))
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finsts=dataFileBase.convertState(table[myrange,1],initialState,default=self.TexOps.defaultType,commands=self.commands)
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for index,row in enumerate(table[myrange,]):
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oscilatorForces=checkFloat(str(row[2]))
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T1 = checkFloat(str(row[3]))
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val,unsafe = getValFromCell(row[4])
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corr,unsafecorr = getValFromCell(row[7])
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finst=finsts[index]
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dt=finst[1]
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if dt in datacls:
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datamtbe = datacls[dt]
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else:
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cl=datafileSelector(dt)
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datamtbe=[]
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for met in mymethod:
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data=cl()
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data.molecule=mymolecule
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data.method=met
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datamtbe.append(data)
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datacls[dt]=datamtbe
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vs=[val,corr]
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uns=[unsafe,unsafecorr]
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for i in range(2):
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datamtbe[i].excitations.append(excitationValue(initialState,finst[0],vs[i],type=finst[2],T1=T1,oscilatorForces=oscilatorForces,isUnsafe=uns[i]))
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for value in datacls.values():
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for dat in value:
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datalist.append(dat)
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return datalist |