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Commit ae808965 authored by Gerardo Tauriello's avatar Gerardo Tauriello
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SCHWED-1087: removed inexistent restrict_chains parameter for LoadMMCIF.

The feature needs to be redesigned for mmCIF files since chain names can have
more than 1 character. This could be added at a later point in time to speed up
loading large mmCIF files, if only a part is needed.
parent d97d8f50
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......@@ -256,7 +256,7 @@ def LoadCHARMMTraj(crd, dcd_file=None, profile='CHARMM',
raise ValueError("No DCD filename given")
return LoadCHARMMTraj_(crd, dcd_file, stride, lazy_load, detect_swap, swap_bytes)
def LoadMMCIF(filename, restrict_chains="", fault_tolerant=None, calpha_only=None, profile='DEFAULT', remote=False, seqres=False, info=False):
def LoadMMCIF(filename, fault_tolerant=None, calpha_only=None, profile='DEFAULT', remote=False, seqres=False, info=False):
"""
Load MMCIF file from disk and return one or more entities. Several options
allow to customize the exact behaviour of the MMCIF import. For more
......@@ -264,9 +264,6 @@ def LoadMMCIF(filename, restrict_chains="", fault_tolerant=None, calpha_only=Non
Residues are flagged as ligand if they are mentioned in a HET record.
:param restrict_chains: If not an empty string, only chains listed in the
string will be imported.
:param fault_tolerant: Enable/disable fault-tolerant import. If set, overrides
the value of :attr:`IOProfile.fault_tolerant`.
......@@ -307,6 +304,11 @@ def LoadMMCIF(filename, restrict_chains="", fault_tolerant=None, calpha_only=Non
ent = mol.CreateEntity()
reader = MMCifReader(filename, ent, prof)
reader.read_seqres = seqres
# NOTE: to speed up things, we could introduce a restrict_chains parameter
# similar to the one in LoadPDB. Here, it would have to be a list/set
# of chain-name-strings.
#if reader.HasNext():
reader.Parse()
if prof.processor:
......
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