mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 14:11:51 +02:00
73 lines
3.0 KiB
Python
73 lines
3.0 KiB
Python
from ..formatHandlerBase import formatHandlerBase
|
|
from ..formatName import formatName
|
|
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
|
|
@formatName("exoticColumn")
|
|
class exoticColumnHandler(formatHandlerBase):
|
|
def readFromTable(self,table):
|
|
datalist=list()
|
|
subtablesRange=getSubtablesRange(table)
|
|
for myrange in subtablesRange:
|
|
valDic=dict()
|
|
mymolecule=str(table[myrange[0],0])
|
|
initialState=self.TexOps.initialStates[mymolecule]
|
|
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,self.Commands)
|
|
kind=str(kindSoup)
|
|
methodnameSoup=TexSoup(mymethcell[1].value)
|
|
newCommand.runAll(methodnameSoup,self.Commands)
|
|
methodname=str(methodnameSoup)
|
|
else:
|
|
kind=""
|
|
methtex=col[1]
|
|
newCommand.runAll(methtex,self.Commands)
|
|
methodname=str(methtex)
|
|
mymethod=method(methodname,basis)
|
|
methkey=json.dumps(mymethod.__dict__)
|
|
finsts=dataFileBase.convertState(table[myrange,1],initialState,default=self.TexOps.defaultType,commands=self.Commands)
|
|
for index,cell in enumerate(col[myrange]):
|
|
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(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["symmetry"])
|
|
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 |