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Starting to fix python code for QUEST#2

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This commit is contained in:
Mickaël Véril 2020-03-21 16:13:31 +01:00
parent b8e8b52383
commit 3402445caa
1 changed files with 19 additions and 6 deletions
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25
tools/lib/data.py
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@ -154,13 +154,26 @@ class dataFileBase(object):
mytrans[i]=str(mathsoup)
for col in range(3,np.size(table,1)):
col=table[:,col]
mybasis=col[2]
mybasis=col[1]
for index,cell in enumerate(col[first:last+1]):
mymethod=method(str(table[index,2],mybasis))
if str(cell)!="":
m=re.match(r"(?P<value>[-+]?\d*\.?\d+)\s*\((?:(?P<T1>\d*\.?\d+)\%)|(?P<?>\d*\.?\d+)\)")
val,unsafe=getValFromCell(m.group("value"))
T1=m.group("T1")
methodnameAT1=str(table[first+index,2])
PTString="($\%T_1$)"
HasT1=methodnameAT1.endswith(PTString)
if HasT1:
methodname=methodnameAT1[:-len(PTString)]
else:
methodname=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
finst=finsts[index]
if (mymolecule,mymethod) in datacls:
data=datacls[(mymolecule,mymethod)]