def ProcessChainIDs(): """Process specified chain IDs for infiles.""" OptionsInfo["InfilesInfo"]["SpecifiedChainsAndLigandsInfo"] = [] OptionsInfo["InfilesInfo"]["ChainSelections"] = [] for FileIndex in range(0, len(OptionsInfo["InfilesInfo"]["InfilesNames"])): MiscUtil.PrintInfo("\nProcessing specified chain IDs for input file %s..." % OptionsInfo["InfilesInfo"]["InfilesNames"][FileIndex]) ChainsAndLigandsInfo = OptionsInfo["InfilesInfo"]["ChainsAndLigandsInfo"][FileIndex] SpecifiedChainsAndLigandsInfo = PyMOLUtil.ProcessChainsAndLigandsOptionsInfo(ChainsAndLigandsInfo, "-c, --chainIDs", OptionsInfo["ChainIDs"], None, None) # Setup chain selections... ChainSelections = None if not OptionsInfo["AllChains"]: Chains = [] for ChainID in SpecifiedChainsAndLigandsInfo["ChainIDs"]: Chains.append("chain %s" % ChainID) ChainSelections = " or ".join(Chains) ChainSelections = "(%s)" % ChainSelections OptionsInfo["InfilesInfo"]["SpecifiedChainsAndLigandsInfo"].append(SpecifiedChainsAndLigandsInfo) OptionsInfo["InfilesInfo"]["ChainSelections"].append(ChainSelections) MiscUtil.PrintInfo("Specified chain IDs: %s" % (", ".join(SpecifiedChainsAndLigandsInfo["ChainIDs"])))
def ProcessChainIDs(): """Process specified chain IDs for infile.""" MiscUtil.PrintInfo("\nProcessing specified chain IDs for input file %s..." % OptionsInfo["Infile"]) ChainsAndLigandsInfo = OptionsInfo["ChainsAndLigandsInfo"] SpecifiedChainsAndLigandsInfo = PyMOLUtil.ProcessChainsAndLigandsOptionsInfo(ChainsAndLigandsInfo, "-c, --chainIDs", OptionsInfo["ChainIDs"], None, None) OptionsInfo["SpecifiedChainsAndLigandsInfo"] = SpecifiedChainsAndLigandsInfo MiscUtil.PrintInfo("Specified chain IDs: %s" % (", ".join(SpecifiedChainsAndLigandsInfo["ChainIDs"])))
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)