diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py index 56ba034e6fec31642261eb6ff65b4dcdafaa0392..302b8fb4f86949de8ab7f5ec63b7e2ee9bb58ae7 100644 --- a/modules/io/pymod/__init__.py +++ b/modules/io/pymod/__init__.py @@ -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: