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Fix a subtablesindex bug that skip last molecule of COLUMN and TBE format

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This commit is contained in:
Mickaël Véril 2020-02-16 15:13:53 +01:00
parent 488a4a3fb6
commit aeae909a36
1 changed files with 2 additions and 0 deletions
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2
tools/lib/data.py
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@ -102,6 +102,7 @@ class dataFileBase(object):
if str(table[i,0])!="": if str(table[i,0])!="":
subtablesindex.append((firstindex,i-1)) subtablesindex.append((firstindex,i-1))
firstindex=i firstindex=i
subtablesindex.append((firstindex,np.size(table,0)))
for first, last in subtablesindex: for first, last in subtablesindex:
for col in range(2,np.size(table,1)): for col in range(2,np.size(table,1)):
datacls=dict() datacls=dict()
@ -133,6 +134,7 @@ class dataFileBase(object):
if str(table[i,0])!="": if str(table[i,0])!="":
subtablesindex.append((firstindex,i-1)) subtablesindex.append((firstindex,i-1))
firstindex=i firstindex=i
subtablesindex.append((firstindex,np.size(table,0)))
for first, last in subtablesindex: for first, last in subtablesindex:
datacls=dict() datacls=dict()
mymolecule=str(table[first,0]) mymolecule=str(table[first,0])