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Fix python for DOUBLECOLUMN format

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This commit is contained in:
Mickaël Véril 2020-04-09 15:06:56 +02:00
parent 3a382c11b0
commit 4a1ff51f70
1 changed files with 10 additions and 9 deletions
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19
tools/lib/data.py
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@ -146,9 +146,10 @@ class dataFileBase(object):
subtablesMol=getSubtableIndex(table)
for firstMol, lastMol in subtablesMol:
mymolecule=str(table[firstMol,0])
subtablestrans=getSubtableIndex(table[firstMol:lastMol+1,:],firstindex=0,column=1,count=2)
moltable=table[firstMol:lastMol+1,:]
subtablestrans=getSubtableIndex(moltable,firstindex=0,column=1,count=2)
for firstTrans,lastTrans in subtablestrans:
mytrans=table[firstMol+firstTrans:firstMol+lastTrans+1,:]
mytrans=moltable[firstTrans:lastTrans+1,:]
mytransdesc=mytrans[0:2,1]
for i in range(2):
try:
@ -158,11 +159,11 @@ class dataFileBase(object):
exit(-1)
newCommand.runAll(mathsoup,commands)
mytransdesc[i]=str(mathsoup)
for col in range(3,np.size(table,1)):
col=table[:,col]
mybasis=str(col[1])
for index,cell in enumerate(col[firstMol+firstTrans:firstMol+lastTrans+1]):
methodnameAT1=str(table[firstMol+firstTrans+index,2])
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:
@ -192,8 +193,8 @@ class dataFileBase(object):
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)
for value in datacls.values():
datalist.append(value)
return datalist
elif format==Format.TBE:
subtablesindex=getSubtableIndex(table)