mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
118 lines
4.4 KiB
Python
118 lines
4.4 KiB
Python
from .. import *
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from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector,getSubtablesRange,state
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from ...utils import getValFromCell
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from TexSoup import TexSoup,TexNode
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from ...LaTeX import newCommand,extractMath
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import numpy as np
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import json
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import itertools
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def GetTypeFromAcronym(acronym):
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if acronym=="npi":
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return r"n \rightarrow \pi^\star"
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elif acronym=="ppi":
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return r"\pi \rightarrow \pi^\star"
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elif acronym=="n3s":
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return r"n \rightarrow 3s"
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elif acronym=="dou":
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return "double"
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elif "p3p":
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return r"\pi \rightarrow 3p"
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elif acronym=="non-d":
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return None
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else:
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raise ValueError("acronym not recognised")
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def GetFullState(TexState,datatype=DataType.ABS,VR=None,typeAcronym=None,Soup=True):
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statemath=str(extractMath(TexState))
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resultstr=statemath
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fulltype=[]
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if datatype==DataType.FLUO:
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resultstr+=r"[\mathrm{F}]"
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if VR!=None:
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fulltype.append(r"\mathrm{"+VR+"}")
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if typeAcronym!=None:
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_type=GetTypeFromAcronym(typeAcronym)
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if _type!=None:
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fulltype.append(_type)
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if len(fulltype)>0:
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resultstr+=" ("+";".join(fulltype)+")"
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resultstr="$"+resultstr+"$"
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if Soup:
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return TexSoup(resultstr)
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else:
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return resultstr
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@formatName("fromXLSToLaTeX")
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class fromXLSToLaTeXHandler(formatHandlerBase):
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def readFromTable(self,table):
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datalist=list()
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subtablesRange=getSubtablesRange(table,firstindex=1,column=1)
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for myrange in subtablesRange:
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valDic=dict()
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mymolecule=str(table[myrange[0],1])
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initialState=self.TexOps.initialStates[mymolecule]
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for col in itertools.chain(range(8,11), range(14,np.size(table,1))):
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col=table[:,col]
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basis="aug-cc-pVTZ"
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mymethcell=list(col[0])
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if len(mymethcell)==0:
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continue
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if isinstance(mymethcell[0],TexNode) and mymethcell[0].name=="$":
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kindSoup=TexSoup("".join(list(mymethcell[0].expr.all)))
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newCommand.runAll(kindSoup,self.commands)
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kind=str(kindSoup)
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methodnameSoup=TexSoup(mymethcell[1].value)
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newCommand.runAll(methodnameSoup,self.commands)
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methodname=str(methodnameSoup)
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else:
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kind=""
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methtex=col[0]
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newCommand.runAll(methtex,self.commands)
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methodname=str(methtex)
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mymethod=method(methodname,basis)
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methkey=json.dumps(mymethod.__dict__)
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mathstates=[GetFullState(table[i,4],VR=str(table[i,6]),typeAcronym=str(table[i,7]),Soup=True) for i in myrange]
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finsts=dataFileBase.convertState(mathstates,initialState,default=self.TexOps.defaultType,commands=self.commands)
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for index,cell in enumerate(col[myrange]):
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if str(cell)!="":
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val=str(cell)
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safedat=str(table[index+myrange[0],12])
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if safedat=="Y":
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unsafe=False
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elif safedat=="N":
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unsafe=True
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else:
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ValueError("Safe value error")
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finst=finsts[index]
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dt=finst[1]
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if dt in valDic:
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dtDic=valDic[dt]
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else:
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dtDic=dict()
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valDic[dt]=dtDic
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if not methkey in dtDic:
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dtDic[methkey]=dict()
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dataDic=dtDic[methkey]
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exkey=(json.dumps(finst[0].__dict__,),finst[2])
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if not exkey in dataDic:
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dataDic[exkey]=dict()
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if kind=='':
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dataDic[exkey][kind]=(val,unsafe)
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else:
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dataDic[exkey][kind]=val
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#data.excitations.append(excitationValue(initialState,finst[0],val,type=finst[2]))
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for dt,methdic in valDic.items():
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for methstring,exdic in methdic.items():
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data=datafileSelector(dt)()
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data.molecule=mymolecule
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methdic=json.loads(methstring)
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data.method=method(methdic["name"],methdic["basis"])
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for exstr,values in exdic.items():
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stDict=json.loads(exstr[0])
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ty=exstr[1]
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st=state(stDict["number"],stDict["multiplicity"],stDict["symetry"])
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T1=values["\\%T_1"] if "\\%T_1" in values else None
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oF= values["f"] if "f" in values else None
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val,unsafe= values[""] if "" in values else [None,False]
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data.excitations.append(excitationValue(initialState,st,val,type=ty,T1=T1,isUnsafe=unsafe,oscilatorForces=oF))
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datalist.append(data)
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return datalist |