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Add fromXLSToLaTeX format

This commit is contained in:
Mickaël Véril 2020-07-23 15:27:07 +02:00
parent cd6723fc8c
commit 617047e607
2 changed files with 119 additions and 1 deletions

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@ -4,3 +4,4 @@ from .doubleColumnHandler import doubleColumnHandler
from .TBEHandler import TBEHandler
from .doubleTBEHandler import doubleTBEHandler
from .exoticColumnHandler import exoticColumnHandler
from .fromXLSToLaTeXHandler import fromXLSToLaTeXHandler

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@ -0,0 +1,117 @@
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
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 GetMathState(statestr,datatype=DataType.ABS,VR=None,typeAcronym=None,Soup=True):
resultstr=statestr
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=[GetMathState(str(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[""]
data.excitations.append(excitationValue(initialState,st,val,type=ty,T1=T1,isUnsafe=unsafe,oscilatorForces=oF))
datalist.append(data)
return datalist