from collections import OrderedDict from enum import IntEnum,auto,unique import re class state: def __init__(self,number, multiplicity, symetry): self.number = number self.multiplicity = multiplicity self.symetry = symetry @unique class dataType(IntEnum): ABS=auto() FLUO=auto() ZPE=auto() class dataFileBase(object): def __init__(self): self.molecule = '' self.comment = '' self.code = None self.method = None self.excitations = [] self.DOI = '' @staticmethod def GetFileType(): pass @staticmethod def convertState(StateTablelist,firstState=state(1,1,"A_1")): tmplst=[] for TexState in StateTablelist: st=list(TexState.find("$").contents)[0] m=re.match(r"^\^(?P\d)(?P\S+)",st) seq=m.groups() tmplst.append(seq) lst=[] for index,item in enumerate(tmplst): unformfirststate=(str(firstState.multiplicity),firstState.symetry) count=([unformfirststate]+tmplst[:index+1]).count(item) lst.append(state(count,int(item[0]),item[1])) return lst @classmethod def readFromTable(cls, table,column,firstState=state(1,1,"A_1")): data=cls() col=table[:,column] data.molecule=str(col[0]) data.method=method(str(col[2]),str(col[1])) finsts=cls.convertState(table[3:,0],firstState) for index,cell in enumerate(col[3:]): if str(cell)!="": val= list(cell.contents)[0] val=float(str(val)) data.excitations.append(excitationValue(firstState,finsts[index],val)) return data def getMetadata(self): dic=OrderedDict() dic["Molecule"]=self.molecule dic["Comment"]=self.comment dic["code"]="" if self.code is None else self.code.toDataString() dic["method"]="" if self.method is None else self.method.toDataString() dic["DOI"]="" if self.DOI is None else self.DOI return dic def toFile(self,datadir): subpath=datadir/self.GetFileType().name.lower() if not subpath.exists(): subpath.mkdir() file=subpath/"{}_{}_{}.dat".format(self.molecule.lower().replace(" ","_"),self.method.name,self.method.basis) if not file.exists(): with file.open("w") as f: for key,value in self.getMetadata().items(): if value is not None: f.write("# {:9s}: {}\n".format(key,value)) f.write(""" # Initial state Final state Energies (eV) ####################### ####################### ############### # Spin Number Symm Spin Number Symm E_{}\n""".format(self.GetFileType().name.lower())) for ex in self.excitations: mystr=" {:6s}{:9s}{:10s}{:6s}{:8s}{:13s}{}\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.value)) f.write(mystr) class method: def __init__(self,name, basis): self.name = name self.basis = basis @staticmethod def fromString(string): vals = string.split(",") if (vals.length == 2): return method(vals[0], vals[1]) else: return method(vals[0], None) def __str__(self): string = self.name if (self.basis): string+= '/' + self.basis return string def toDataString(self): string=self.name if (self.basis): string+=","+self.basis return string class code: def __init__(self,name, version): self.name = name self.version = version def toDataString(self): string=self.name if (self.version): string+=","+self.version return string class oneStateDataFileBase(dataFileBase): def __init__(self): super(oneStateDataFileBase,self).__init__() self.geometry = None def getMetadata(self): dic=super(oneStateDataFileBase,self).getMetadata() dic["geom"]= "" if self.geometry is None else self.geometry.toDataString() dic.move_to_end("DOI") return dic @classmethod def readFromTable(cls, table,column,firstState=state(1,1,"A_1")): data=super().readFromTable(table,column,firstState=firstState) return data class AbsDataFile(oneStateDataFileBase): def __init__(self): super(AbsDataFile,self).__init__() @staticmethod def GetFileType(): return dataType.ABS class FluoDataFile(oneStateDataFileBase): def __init__(self): super(FluoDataFile,self).__init__() @staticmethod def GetFileType(): return dataType.FLUO class twoStateDataFileBase(dataFileBase): def __init__(self): super(twoStateDataFileBase,self).__init__() self.GS=None self.ES=None @classmethod def readFromTable(cls, table,column,firstState=state(1,1,"A_1")): data=super().readFromTable(table,column,firstState=firstState) return data def getMetadata(self): dic=super(twoStateDataFileBase,self).getMetadata() dic["GS"]= "" if self.GS is None else self.GS.toDataString() dic["ES"]="" if self.ES is None else self.ES.toDataString() dic.move_to_end("DOI") return dic class ZPEDataFile(twoStateDataFileBase): def __init__(self): super(ZPEDataFile,self).__init__() @staticmethod def GetFileType(): return dataType.ZPE class excitationBase: def __init__(self,initial, final): self.initial = initial self.final = final class excitationValue(excitationBase): def __init__(self,initial, final, value): super(excitationValue,self).__init__(initial, final) self.value = value