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schwede
openstructure
Commits
27553450
Commit
27553450
authored
14 years ago
by
Marco Biasini
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refine documentation
parent
3ef2d2e9
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modules/io/pymod/__init__.py
+12
-7
12 additions, 7 deletions
modules/io/pymod/__init__.py
with
12 additions
and
7 deletions
modules/io/pymod/__init__.py
+
12
−
7
View file @
27553450
...
...
@@ -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
:
...
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