diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py index b43415cb6d7918dfcb669127b664d782c4ba54ba..265f868f24815905318db728434bfcd4c3008bb5 100644 --- a/modules/io/pymod/__init__.py +++ b/modules/io/pymod/__init__.py @@ -75,7 +75,10 @@ def LoadPDB(filename, restrict_chains="", no_hetatms=False, True. :param dialect: Specifies the particular dialect to use. By default, the official PDB format is used. Alternatively, by setting the dialect to - CHARMM, the loading is optimized for CHARMM PDB files. + CHARMM, the loading is optimized for CHARMM PDB files. This turns on + support for chain names with length up to 4 characters (column 72-76) and + increase the size of the residue name to 4 residues. + :type dialect: :class:`str` :param strict_hydrogens: whether hydrogen names should be strictly checked. @@ -192,16 +195,18 @@ def LoadCHARMMTraj(crd, dcd_file=None, lazy_load=False, stride=1, """ Load CHARMM trajectory file. - :param crd: EntityHandle or filename of the CRD (PDB) file containing the + :param crd: EntityHandle or filename of the (PDB) file containing the structure. The structure must have the same number of atoms as the trajectory - :param dcd_file: The filename of the DCD file. If not set, and crd is a string, - the filename is set to the <crd>.dcd - :param layz_load: Whether the trajectory should be loaded on demand. Instead of - loading the complete trajectory into memory, the trajectory frames are + :param dcd_file: The filename of the DCD file. If not set, and crd is a + string, the filename is set to the <crd>.dcd + :param layz_load: Whether the trajectory should be loaded on demand. Instead + of loading the complete trajectory into memory, the trajectory frames are loaded from disk when requested. :param stride: The spacing of the frames to load. When set to 2, for example, - every second frame is loaded from the trajectory + every second frame is loaded from the trajectory. By default, every frame + is loaded. + :param dialect: The dialect for the PDB file to use. See :func:`LoadPDB`. """ if not isinstance(crd, mol.EntityHandle): if dcd_file==None: