from .. import * from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector,getSubtablesRange,state from ...utils import getValFromCell from TexSoup import TexSoup,TexNode from ...LaTeX import newCommand,extractMath import numpy as np import json import itertools def GetTypeFromAcronym(acronym): if acronym=="npi": return r"n \rightarrow \pi^\star" elif acronym=="ppi": return r"\pi \rightarrow \pi^\star" elif acronym=="n3s": return r"n \rightarrow 3s" elif acronym=="dou": return "double" elif "p3p": return r"\pi \rightarrow 3p" elif acronym=="non-d": return None else: raise ValueError("acronym not recognised") def GetFullState(TexState,datatype=DataType.ABS,VR=None,typeAcronym=None,Soup=True): statemath=str(extractMath(TexState)) resultstr=statemath fulltype=[] if datatype==DataType.FLUO: resultstr+=r"[\mathrm{F}]" if VR!=None: fulltype.append(r"\mathrm{"+VR+"}") if typeAcronym!=None: _type=GetTypeFromAcronym(typeAcronym) if _type!=None: fulltype.append(_type) if len(fulltype)>0: resultstr+=" ("+";".join(fulltype)+")" resultstr="$"+resultstr+"$" if Soup: return TexSoup(resultstr) else: return resultstr @formatName("fromXLSToLaTeX") class fromXLSToLaTeXHandler(formatHandlerBase): def readFromTable(self,table): datalist=list() subtablesRange=getSubtablesRange(table,firstindex=1,column=1) for myrange in subtablesRange: valDic=dict() mymolecule=str(table[myrange[0],1]) initialState=self.TexOps.initialStates[mymolecule] for col in itertools.chain(range(8,11), range(14,np.size(table,1))): col=table[:,col] basis="aug-cc-pVTZ" mymethcell=list(col[0]) if len(mymethcell)==0: continue if isinstance(mymethcell[0],TexNode) and mymethcell[0].name=="$": kindSoup=TexSoup("".join(list(mymethcell[0].expr.all))) newCommand.runAll(kindSoup,self.commands) kind=str(kindSoup) methodnameSoup=TexSoup(mymethcell[1].value) newCommand.runAll(methodnameSoup,self.commands) methodname=str(methodnameSoup) else: kind="" methtex=col[0] newCommand.runAll(methtex,self.commands) methodname=str(methtex) mymethod=method(methodname,basis) methkey=json.dumps(mymethod.__dict__) mathstates=[GetFullState(table[i,4],VR=str(table[i,6]),typeAcronym=str(table[i,7]),Soup=True) for i in myrange] finsts=dataFileBase.convertState(mathstates,initialState,default=self.TexOps.defaultType,commands=self.commands) for index,cell in enumerate(col[myrange]): if str(cell)!="": val=str(cell) safedat=str(table[index+myrange[0],12]) if safedat=="Y": unsafe=False elif safedat=="N": unsafe=True else: ValueError("Safe value error") finst=finsts[index] dt=finst[1] if dt in valDic: dtDic=valDic[dt] else: dtDic=dict() valDic[dt]=dtDic if not methkey in dtDic: dtDic[methkey]=dict() dataDic=dtDic[methkey] exkey=(json.dumps(finst[0].__dict__,),finst[2]) if not exkey in dataDic: dataDic[exkey]=dict() if kind=='': dataDic[exkey][kind]=(val,unsafe) else: dataDic[exkey][kind]=val #data.excitations.append(excitationValue(initialState,finst[0],val,type=finst[2])) for dt,methdic in valDic.items(): for methstring,exdic in methdic.items(): data=datafileSelector(dt)() data.molecule=mymolecule methdic=json.loads(methstring) data.method=method(methdic["name"],methdic["basis"]) for exstr,values in exdic.items(): stDict=json.loads(exstr[0]) ty=exstr[1] st=state(stDict["number"],stDict["multiplicity"],stDict["symetry"]) T1=values["\\%T_1"] if "\\%T_1" in values else None oF= values["f"] if "f" in values else None val,unsafe= values[""] if "" in values else [None,False] data.excitations.append(excitationValue(initialState,st,val,type=ty,T1=T1,isUnsafe=unsafe,oscilatorForces=oF)) datalist.append(data) return datalist