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Commit 2842dd7c authored by João Rodrigues's avatar João Rodrigues
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Fixed chain labeling in mmCIF files IO.

parent 74ad9a16
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Showing with 2 additions and 2 deletions
wrappers/python/simtk/openmm/app/pdbxfile.py
View file @ 2842dd7c
...@@ -86,7 +86,7 @@ class PDBxFile(object): ...@@ -86,7 +86,7 @@ class PDBxFile(object):
resIdCol = atomData.getAttributeIndex('label_seq_id') resIdCol = atomData.getAttributeIndex('label_seq_id')
resNumCol = atomData.getAttributeIndex('auth_seq_id') resNumCol = atomData.getAttributeIndex('auth_seq_id')
asymIdCol = atomData.getAttributeIndex('label_asym_id') asymIdCol = atomData.getAttributeIndex('label_asym_id')
chainIdCol = atomData.getAttributeIndex('label_entity_id') chainIdCol = atomData.getAttributeIndex('auth_asym_id')
elementCol = atomData.getAttributeIndex('type_symbol') elementCol = atomData.getAttributeIndex('type_symbol')
altIdCol = atomData.getAttributeIndex('label_alt_id') altIdCol = atomData.getAttributeIndex('label_alt_id')
modelCol = atomData.getAttributeIndex('pdbx_PDB_model_num') modelCol = atomData.getAttributeIndex('pdbx_PDB_model_num')
...@@ -115,7 +115,7 @@ class PDBxFile(object): ...@@ -115,7 +115,7 @@ class PDBxFile(object):
if lastChainId != row[chainIdCol]: if lastChainId != row[chainIdCol]:
# The start of a new chain. # The start of a new chain.
chain = top.addChain(row[asymIdCol]) chain = top.addChain(row[chainIdCol])
lastChainId = row[chainIdCol] lastChainId = row[chainIdCol]
lastResId = None lastResId = None
lastAsymId = None lastAsymId = None
......
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