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Starting implement new TBE format
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parent
b537719315
commit
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@ -3,7 +3,7 @@ from enum import IntEnum,auto,unique,IntFlag
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from .Format import Format
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from .Format import Format
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import re
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import re
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import numpy as np
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import numpy as np
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import itertools
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class state:
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class state:
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def __init__(self,number, multiplicity, symetry):
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def __init__(self,number, multiplicity, symetry):
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@ -85,9 +85,9 @@ class dataFileBase(object):
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data.molecule=mymolecule
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data.molecule=mymolecule
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data.method=mymethod
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data.method=mymethod
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data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2]))
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data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2]))
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for value in datacls.values():
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for datamtbe in datacls.values():
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datalist.append(value)
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datalist.append(datamtbe)
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return datalist
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return list(itertools.chain.from_iterable(datalist))
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elif format==Format.COLUMN:
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elif format==Format.COLUMN:
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subtablesindex=list()
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subtablesindex=list()
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firstindex=2
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firstindex=2
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@ -130,7 +130,7 @@ class dataFileBase(object):
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for first, last in subtablesindex:
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for first, last in subtablesindex:
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datacls=dict()
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datacls=dict()
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mymolecule=str(table[first,0])
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mymolecule=str(table[first,0])
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mymethod=method("TBE",None)
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mymethod=(method("TBE",None),method("TBE-corr"))
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finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState)
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finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState)
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for index,row in enumerate(table[first:last+1,]):
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for index,row in enumerate(table[first:last+1,]):
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def toFloat(x):
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def toFloat(x):
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@ -145,14 +145,20 @@ class dataFileBase(object):
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finst=finsts[index]
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finst=finsts[index]
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dt=finst[1]
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dt=finst[1]
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if dt in datacls:
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if dt in datacls:
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data = datacls[dt]
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datamtbe = datacls[dt]
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else:
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else:
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cl=switcher[dt]
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cl=switcher[dt]
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data=cl()
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datamtbe=[]
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data.molecule=mymolecule
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for met in mymethod:
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data.method=mymethod
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data=cl()
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datacls[dt]=data
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datamtbe.append(cl())
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data.excitations.append(excitationValue(firstState,finst[0],val,type=finst[2],T1=T1,corrected=corr,forces=oscilatorForces))
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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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for i in range(2):
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datamtbe[i].excitations.append(excitationValue(firstState,finst[0],vs[i],type=finst[2],T1=T1,forces=oscilatorForces))
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for value in datacls.values():
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for value in datacls.values():
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datalist.append(value)
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datalist.append(value)
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return datalist
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return datalist
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@ -178,11 +184,11 @@ class dataFileBase(object):
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if value is not None:
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if value is not None:
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f.write("# {:9s}: {}\n".format(key,value))
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f.write("# {:9s}: {}\n".format(key,value))
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f.write("""
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f.write("""
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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####################### ####################### ######################################## ############# ####### ###################
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# Number Spin Symm Number Spin Symm type E_{:5s} Corr %T1 f \n""".format(self.GetFileType().name.lower()))
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# Number Spin Symm Number Spin Symm type E_{:5s} %T1 f \n""".format(self.GetFileType().name.lower()))
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for ex in self.excitations:
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for ex in self.excitations:
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mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:8s}{:10s}{:15s}{}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,"{"+str(ex.type)+"}" if ex.type is not None else "_",str(ex.value) if ex.value is not None else "_",str(ex.corrected) if ex.corrected is not None else "_",str(ex.T1) if ex.T1 is not None else "_", str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_")
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mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:40s}{:10s}{:15s}{}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,"{"+str(ex.type)+"}" if ex.type is not None else "_",str(ex.value) if ex.value is not None else "_",str(ex.T1) if ex.T1 is not None else "_", str(ex.oscilatorForces) if ex.oscilatorForces is not None else "_")
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f.write(mystr)
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f.write(mystr)
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class method:
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class method:
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def __init__(self,name, *args):
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def __init__(self,name, *args):
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@ -281,5 +287,4 @@ class excitationValue(excitationBase):
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supkwarg.pop(item)
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supkwarg.pop(item)
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super(excitationValue,self).__init__(initial, final,**supkwarg)
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super(excitationValue,self).__init__(initial, final,**supkwarg)
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self.value = value
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self.value = value
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self.corrected=kwarg["corrected"] if "corrected" in kwarg else None
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self.oscilatorForces=kwarg["forces"] if "forces" in kwarg else None
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self.oscilatorForces=kwarg["forces"] if "forces" in kwarg else None
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