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Add support of the EXOTICCOLUMN format in datafileBuilder
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parent
617e50dc03
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@ -4,5 +4,6 @@ class Format(IntEnum):
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LINE=auto()
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COLUMN=auto()
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DOUBLECOLUMN=auto()
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EXOTICCOLUMN=auto()
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TBE=auto()
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DOUBLETBE=auto()
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@ -2,7 +2,7 @@ from collections import OrderedDict
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from TexSoup import TexSoup
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from .LaTeX import newCommand
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from .utils import getValFromCell,checkFloat
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from TexSoup import TexNode
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from TexSoup import TexNode,TexEnv
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from enum import IntEnum,auto,unique,IntFlag
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from .Format import Format
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import re
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@ -196,6 +196,68 @@ class dataFileBase(object):
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for value in datacls.values():
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datalist.append(value)
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return datalist
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elif format==Format.EXOTICCOLUMN:
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import json
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subtablesindex=getSubtableIndex(table)
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for first, last in subtablesindex:
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valDic=dict()
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mymolecule=str(table[first,0])
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for col in range(2,np.size(table,1)):
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col=table[:,col]
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basis=str(col[0])
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mymethcell=list(col[1])
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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,commands)
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kind=str(kindSoup)
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methodnameSoup=TexSoup(mymethcell[1].value)
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newCommand.runAll(methodnameSoup,commands)
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methodname=str(methodnameSoup)
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else:
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kind=""
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methtex=col[1]
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newCommand.runAll(methtex,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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finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState,commands=commands)
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for index,cell in enumerate(col[first:last+1]):
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if str(cell)!="":
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val,unsafe=getValFromCell(cell)
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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(firstState,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=switcher[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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unsafe,val=values[""]
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data.excitations.append(excitationValue(firstState,st,val,type=ty,T1=T1,isUnsafe=unsafe,oscilatorForces=oF))
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datalist.append(data)
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return datalist
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elif format==Format.TBE:
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subtablesindex=getSubtableIndex(table)
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for first, last in subtablesindex:
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@ -267,7 +329,11 @@ class dataFileBase(object):
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subpath=datadir/self.GetFileType().name.lower()
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if not subpath.exists():
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subpath.mkdir()
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fileNameComp=[self.molecule.lower().replace(" ","_"),self.method.name]
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molsoup=TexSoup(self.molecule)
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molcomp=list(molsoup.contents)[0]
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molfilename=self.molecule if isinstance(molcomp,str) else molcomp.args[0].value
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molfilename=molfilename.lower().replace(" ","_")
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fileNameComp=[molfilename,self.method.name]
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if self.method.basis:
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fileNameComp.append(self.method.basis)
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if prefix:
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