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Fix undefined

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Mickaël Véril 2020-07-08 13:24:29 +02:00
parent 76559d21db
commit 2e2080c2a1
2 changed files with 57 additions and 54 deletions
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109
tools/lib/formats/default/doubleColumnHandler.py
View File

@ -1,63 +1,66 @@
from ..formatHandlerBase import formatHandlerBase
from ..formatName import formatName
from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector,AbsDataFile,getSubtablesRange
from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector,AbsDataFile,getSubtablesRange,state
from ...LaTeX import newCommand
import re
from TexSoup import TexSoup
import numpy as np
from ...utils import getValFromCell
@formatName("doubleColumn")
class doubleColumnHandler(formatHandlerBase):
def readFromTable(self,table):
datacls=dict()
subtablesMol=getSubtablesRange(table)
for rangeMol in subtablesMol:
mymolecule=str(table[rangeMol[0],0])
moltable=table[rangeMol,:]
subtablestrans=getSubtablesRange(moltable,firstindex=0,column=1,count=2)
for rangeTrans in subtablestrans:
mytrans=moltable[rangeTrans,:]
mytransdesc=mytrans[0:2,1]
for i in range(2):
try:
mathsoup=TexSoup(mytransdesc[i])
except:
print(f"Error when parsing latex state: {str(mytransdesc[i])}")
exit(-1)
newCommand.runAll(mathsoup,commands)
mytransdesc[i]=str(mathsoup)
for colindex in range(3,np.size(table,1)):
col=mytrans[:,colindex]
mybasis=str(table[1,colindex])
for index,cell in enumerate(col):
methodnameAT1=str(mytrans[index,2])
PTString=r"($\%T_1$)"
HasT1=methodnameAT1.endswith(PTString)
datalist=list()
datacls=dict()
subtablesMol=getSubtablesRange(table)
for rangeMol in subtablesMol:
mymolecule=str(table[rangeMol[0],0])
moltable=table[rangeMol,:]
subtablestrans=getSubtablesRange(moltable,firstindex=0,column=1,count=2)
for rangeTrans in subtablestrans:
mytrans=moltable[rangeTrans,:]
mytransdesc=mytrans[0:2,1]
for i in range(2):
try:
mathsoup=TexSoup(mytransdesc[i])
except:
print(f"Error when parsing latex state: {str(mytransdesc[i])}")
exit(-1)
newCommand.runAll(mathsoup,self.commands)
mytransdesc[i]=str(mathsoup)
for colindex in range(3,np.size(table,1)):
col=mytrans[:,colindex]
mybasis=str(table[1,colindex])
for index,cell in enumerate(col):
methodnameAT1=str(mytrans[index,2])
PTString=r"($\%T_1$)"
HasT1=methodnameAT1.endswith(PTString)
if HasT1:
methodname=methodnameAT1[:-len(PTString)]
else:
methodname=str(methodnameAT1)
mymethod=method(methodname,mybasis)
strcell=str(cell)
if strcell!="":
if HasT1:
methodname=methodnameAT1[:-len(PTString)]
m=re.match(r"^(?P<value>[-+]?\d+\.?\d*)\s*(?:\((?P<T1>\d+\.?\d*)\\\%\))?",strcell)
val,unsafe=getValFromCell(TexSoup(m.group("value")))
T1=m.group("T1")
else:
methodname=str(methodnameAT1)
mymethod=method(methodname,mybasis)
strcell=str(cell)
if strcell!="":
if HasT1:
m=re.match(r"^(?P<value>[-+]?\d+\.?\d*)\s*(?:\((?P<T1>\d+\.?\d*)\\\%\))?",strcell)
val,unsafe=getValFromCell(TexSoup(m.group("value")))
T1=m.group("T1")
else:
m=re.match(r"^[-+]?\d+\.?\d*",strcell)
val,unsafe=getValFromCell(TexSoup(m.group(0)))
T1=None
if (mymolecule,mymethod.name,mymethod.basis) in datacls:
data=datacls[(mymolecule,mymethod.name,mymethod.basis)]
else:
data=AbsDataFile()
data.molecule=mymolecule
data.method=mymethod
datacls[(mymolecule,mymethod.name,mymethod.basis)]=data
infin=mytransdesc[0].split(r"\rightarrow")
for i,item in enumerate(infin):
m=re.match(r"^(?P<number>\d)\\[,:;\s]\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",item.strip())
infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym"))
data.excitations.append(excitationValue(infin[0],infin[1],val,type=mytransdesc[1],isUnsafe=unsafe,T1=T1))
for value in datacls.values():
datalist.append(value)
return datalist
m=re.match(r"^[-+]?\d+\.?\d*",strcell)
val,unsafe=getValFromCell(TexSoup(m.group(0)))
T1=None
if (mymolecule,mymethod.name,mymethod.basis) in datacls:
data=datacls[(mymolecule,mymethod.name,mymethod.basis)]
else:
data=AbsDataFile()
data.molecule=mymolecule
data.method=mymethod
datacls[(mymolecule,mymethod.name,mymethod.basis)]=data
infin=mytransdesc[0].split(r"\rightarrow")
for i,item in enumerate(infin):
m=re.match(r"^(?P<number>\d)\\[,:;\s]\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",item.strip())
infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym"))
data.excitations.append(excitationValue(infin[0],infin[1],val,type=mytransdesc[1],isUnsafe=unsafe,T1=T1))
for value in datacls.values():
datalist.append(value)
return datalist

2
tools/lib/formats/default/doubleTBEHandler.py
View File

@ -20,7 +20,7 @@ class doubleTBEHandler(formatHandlerBase):
except:
print(f"Error when parsing latex state: {str(mytransdesc[i])}")
exit(-1)
newCommand.runAll(mathsoup,commands)
newCommand.runAll(mathsoup,self.commands)
mytransdesc=str(mathsoup)
infin=mytransdesc.split(r"\rightarrow")
for i,item in enumerate(infin):