def ListPocketsInfo(MolName, ChainIDs):
"""List pockect residues information across all chains."""
if not (OptionsInfo["All"] or OptionsInfo["PocketLigands"] or
OptionsInfo["PocketSolvents"] or OptionsInfo["PocketInorganics"]):
return
for ChainID in ChainIDs:
MiscUtil.PrintInfo(
"\nListing ligand pockets information for chain %s..." % (ChainID))
LigandsInfo = PyMOLUtil.GetLigandResiduesInfo(MolName, ChainID)
if not len(LigandsInfo["ResNames"]):
MiscUtil.PrintInfo("\nNumber of residues in ligand pocket: None")
MiscUtil.PrintInfo("Chain ID: %s; Ligands: None" % (ChainID))
continue
for LigandResName in sorted(LigandsInfo["ResNames"]):
for LigandResNum in LigandsInfo["ResNum"][LigandResName]:
ListPocketsPolymerInfo(MolName, ChainID, LigandResName,
LigandResNum)
ListPocketsSolventsInfo(MolName, ChainID, LigandResName,
LigandResNum)
ListPocketsInorganicsInfo(MolName, ChainID, LigandResName,
LigandResNum)
def GetSelectionResiduesInfo(MolName, ChainID, SelectionType):
"""Get residues info for a specified selection type. """
SelectionInfo = None
SelectionLabel = None
if re.match("^Ligands$", SelectionType, re.I):
SelectionLabel = "ligand"
SelectionInfo = PyMOLUtil.GetLigandResiduesInfo(
MolName, ChainID) if ChainID is not None else None
elif re.match("^Solvents$", SelectionType, re.I):
SelectionLabel = "solvent"
SelectionInfo = PyMOLUtil.GetSolventResiduesInfo(
MolName, ChainID) if ChainID is not None else None
elif re.match("^Inorganics$", SelectionType, re.I):
SelectionLabel = "inorganic"
SelectionInfo = PyMOLUtil.GetInorganicResiduesInfo(
MolName, ChainID) if ChainID is not None else None
elif re.match("^Chains$", SelectionType, re.I):
SelectionLabel = "polymer chain"
SelectionInfo = PyMOLUtil.GetPolymerResiduesInfo(
MolName, ChainID) if ChainID is not None else None
elif re.match("^NonStandardAminoAcids$", SelectionType, re.I):
SelectionLabel = "non-standard amino acids"
SelectionInfo = PyMOLUtil.GetAminoAcidResiduesInfo(
MolName, ChainID, "NonStandard") if ChainID is not None else None
else:
MiscUtil.PrintError(
"Failed to retrieve residues information: Selection type %s is not valid..."
% SelectionType)
return SelectionInfo, SelectionLabel
