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Try support quest#2 format
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parent
64b78ec3bf
commit
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@ -3,4 +3,6 @@ from enum import IntEnum,auto,unique
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class Format(IntEnum):
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LINE=auto()
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COLUMN=auto()
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TBE=auto()
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DOUBLECOLUMN=auto()
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TBE=auto()
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DOUBLETBE=auto()
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@ -136,6 +136,43 @@ 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.DOUBLECOLUMN:
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subtablesindex=getSubtableIndex(table)
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for first, last in subtablesindex:
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mymolecule=table[first,0]
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mytrans=table[first:first+1,1]
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for i,mystr in enumerate(mytrans)):
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mystr=mytrans[i]
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try:
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mathsoup=TexSoup(mystr)
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except:
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print(f"Error when parsing latex state: {mystr}")
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exit(-1)
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newCommand.runAll(mathsoup,commands)
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mytrans[i]=str(mathsoup)
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for col in range(3,np.size(table,1)):
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col=table[:,col]
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mybasis=col[2]
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for index,cell in enumerate(col[first:last+1]):
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mymethod=method(str(table[index,2],mybasis))
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if str(cell)!="":
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m=re.match(r"(?P<value>[-+]?\d*\.?\d+)\s*\((?:(?P<T1>\d*\.?\d+)\%)|(?P<?>\d*\.?\d+)\)")
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val,unsafe=getValFromCell(m.group("value"))
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T1=m.group("T1")
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finst=finsts[index]
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if (mymolecule,mymethod) in datacls:
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data=datacls[(mymolecule,mymethod)]
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else:
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data=AbsDataFile()
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data.molecule=mymolecule
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data.method=mymethod
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infin=mytrans.split("\rightarrow")
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for i,item in enumerate(infin):
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m=re.match(r"^(?P<number>\d)\\[,:;\s]\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",item)
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infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym"))
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data.excitations.append(excitationValue(infin[0],infin[0],val,type=mytrans[1],isUnsafe=unsafe))
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for value in datacls.values():
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datalist.append(value)
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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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