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Add support of the EXOTICCOLUMN format in datafileBuilder

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This commit is contained in:
Mickaël Véril 2020-04-22 17:08:45 +02:00
parent 617e50dc03
commit 4f7d89201f
2 changed files with 69 additions and 2 deletions
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1
tools/lib/Format.py
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@ -4,5 +4,6 @@ class Format(IntEnum):
LINE=auto()
COLUMN=auto()
DOUBLECOLUMN=auto()
EXOTICCOLUMN=auto()
TBE=auto()
DOUBLETBE=auto()

70
tools/lib/data.py
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@ -2,7 +2,7 @@ from collections import OrderedDict
from TexSoup import TexSoup
from .LaTeX import newCommand
from .utils import getValFromCell,checkFloat
from TexSoup import TexNode
from TexSoup import TexNode,TexEnv
from enum import IntEnum,auto,unique,IntFlag
from .Format import Format
import re
@ -196,6 +196,68 @@ class dataFileBase(object):
for value in datacls.values():
datalist.append(value)
return datalist
elif format==Format.EXOTICCOLUMN:
import json
subtablesindex=getSubtableIndex(table)
for first, last in subtablesindex:
valDic=dict()
mymolecule=str(table[first,0])
for col in range(2,np.size(table,1)):
col=table[:,col]
basis=str(col[0])
mymethcell=list(col[1])
if isinstance(mymethcell[0],TexNode) and mymethcell[0].name=="$":
kindSoup=TexSoup("".join(list(mymethcell[0].expr.all)))
newCommand.runAll(kindSoup,commands)
kind=str(kindSoup)
methodnameSoup=TexSoup(mymethcell[1].value)
newCommand.runAll(methodnameSoup,commands)
methodname=str(methodnameSoup)
else:
kind=""
methtex=col[1]
newCommand.runAll(methtex,commands)
methodname=str(methtex)
mymethod=method(methodname,basis)
methkey=json.dumps(mymethod.__dict__)
finsts=dataFileBase.convertState(table[first:last+1,1],default=default,firstState=firstState,commands=commands)
for index,cell in enumerate(col[first:last+1]):
if str(cell)!="":
val,unsafe=getValFromCell(cell)
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(firstState,finst[0],val,type=finst[2]))
for dt,methdic in valDic.items():
for methstring,exdic in methdic.items():
data=switcher[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
unsafe,val=values[""]
data.excitations.append(excitationValue(firstState,st,val,type=ty,T1=T1,isUnsafe=unsafe,oscilatorForces=oF))
datalist.append(data)
return datalist
elif format==Format.TBE:
subtablesindex=getSubtableIndex(table)
for first, last in subtablesindex:
@ -267,7 +329,11 @@ class dataFileBase(object):
subpath=datadir/self.GetFileType().name.lower()
if not subpath.exists():
subpath.mkdir()
fileNameComp=[self.molecule.lower().replace(" ","_"),self.method.name]
molsoup=TexSoup(self.molecule)
molcomp=list(molsoup.contents)[0]
molfilename=self.molecule if isinstance(molcomp,str) else molcomp.args[0].value
molfilename=molfilename.lower().replace(" ","_")
fileNameComp=[molfilename,self.method.name]
if self.method.basis:
fileNameComp.append(self.method.basis)
if prefix: