def RetrieveInfileInfo(): """Retrieve information for input file.""" Infile = OptionsInfo["Infile"] InfileRoot = OptionsInfo["InfileRoot"] ChainsAndLigandsInfo = PyMOLUtil.GetChainsAndLigandsInfo(Infile, InfileRoot) OptionsInfo["ChainsAndLigandsInfo"] = ChainsAndLigandsInfo
def RetrieveInfilesInfo(): """Retrieve information for input files.""" InfilesInfo = {} InfilesInfo["InfilesNames"] = [] InfilesInfo["InfilesRoots"] = [] InfilesInfo["ChainsAndLigandsInfo"] = [] for Infile in OptionsInfo["InfilesNames"]: FileDir, FileName, FileExt = MiscUtil.ParseFileName(Infile) InfileRoot = FileName ChainsAndLigandInfo = PyMOLUtil.GetChainsAndLigandsInfo(Infile, InfileRoot) InfilesInfo["InfilesNames"].append(Infile) InfilesInfo["InfilesRoots"].append(InfileRoot) InfilesInfo["ChainsAndLigandsInfo"].append(ChainsAndLigandInfo) OptionsInfo["InfilesInfo"] = InfilesInfo
def ProcessChainAndLigandIDs(): """Process chain and ligand IDs""" MolName = OptionsInfo["InfileRoot"] ChainsAndLigandsInfo = PyMOLUtil.GetChainsAndLigandsInfo( OptionsInfo["Infile"], MolName) OptionsInfo["ChainsAndLigandsInfo"] = ChainsAndLigandsInfo MiscUtil.PrintInfo( "\nProcessing specified chain and ligand IDs for input file %s..." % OptionsInfo["Infile"]) SpecifiedChainsAndLigandsInfo = PyMOLUtil.ProcessChainsAndLigandsOptionsInfo( ChainsAndLigandsInfo, "-c, --chainIDs", OptionsInfo["ChainIDs"], "-l, --ligandIDs", OptionsInfo["LigandIDs"]) OptionsInfo[ "SpecifiedChainsAndLigandsInfo"] = SpecifiedChainsAndLigandsInfo CheckPresenceOfValidLigandIDs(ChainsAndLigandsInfo, SpecifiedChainsAndLigandsInfo)