def ListFileInfo(Infile):
"""List information for macromolecules in a file."""
FileDir, FileName, FileExt = MiscUtil.ParseFileName(Infile)
MolName = FileName
# Load infile...
pymol.cmd.load(Infile, MolName)
ChainIDs = PyMOLUtil.GetChains(MolName)
ListHeaderInfo(Infile)
ListChainsInfo(MolName, ChainIDs)
ListChainsResiduesInfo(MolName, ChainIDs)
ListLigandsInfo(MolName, ChainIDs)
ListSolventsInfo(MolName, ChainIDs)
ListInorganicsInfo(MolName, ChainIDs)
ListPocketsInfo(MolName, ChainIDs)
ListInterfaceResiduesInfo(MolName, ChainIDs)
ListSurfaceResiduesInfo(MolName, ChainIDs)
ListPhiPsiAnglesInfo(MolName, ChainIDs)
ListBoundingBoxInfo(MolName)
# Delete infile object...
pymol.cmd.delete(MolName)
ListFileSizeAndModificationInfo(Infile)
def RetrieveChainIDs(Infile, InfileRoot):
"""Retrieve chains IDs for an input file."""
pymol.cmd.reinitialize()
MolName = InfileRoot
pymol.cmd.load(Infile, MolName)
ChainIDs = PyMOLUtil.GetChains(MolName)
pymol.cmd.delete(MolName)
if ChainIDs is None:
ChainIDs = []
# Print out chain and ligand IDs...
ChainInfo = ", ".join(ChainIDs) if len(ChainIDs) else "None"
MiscUtil.PrintInfo("Chain IDs: %s" % ChainInfo)
return ChainIDs
def RetrieveChainsIDs():
"""Retrieve chain IDs. """
MolName = OptionsInfo["InfileRoot"]
Infile = OptionsInfo["Infile"]
MiscUtil.PrintInfo("\nRetrieving chains information for input file %s..." % Infile)
LoadMolecule(Infile, MolName)
ChainIDs = PyMOLUtil.GetChains(MolName)
DeleteMolecule(MolName)
if ChainIDs is None:
ChainIDs = []
# Print out chain and ligand IDs...
ChainInfo = ", ".join(ChainIDs) if len(ChainIDs) else "None"
MiscUtil.PrintInfo("Chain IDs: %s" % ChainInfo)
OptionsInfo["ChainIDs"] = ChainIDs