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schwede
openstructure
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cdc42d20
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cdc42d20
authored
7 years ago
by
Gerardo Tauriello
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Doc update - properly link mmCIF parts.
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modules/io/doc/io.rst
+5
-6
5 additions, 6 deletions
modules/io/doc/io.rst
modules/io/doc/mmcif.rst
+9
-4
9 additions, 4 deletions
modules/io/doc/mmcif.rst
modules/io/doc/structure_formats.rst
+9
-8
9 additions, 8 deletions
modules/io/doc/structure_formats.rst
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23 additions
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18 deletions
modules/io/doc/io.rst
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cdc42d20
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@@ -61,12 +61,11 @@ on the file extension.
:exc:`~ost.io.IOException` if the import fails due to an erroneous or
inexistent file.
Some of the formats have a dedicated function that allows you to tweak many
parameters that affect the import. PDB files can be loaded with
:func:`~ost.io.LoadPDB`. It offers tighter control over the exact loading behaviour.
:doc:`profile`
Some of the formats have a dedicated function that allows you to tweak many
parameters that affect the import. PDB files can be loaded with :func:`LoadPDB`
and mmCIF files with :func:`LoadMMCIF` (this also gives you access to the
:class:`MMCifInfo` class). It offers tighter control over the exact loading
behaviour.
.. autofunction:: ost.io.LoadPDB
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modules/io/doc/mmcif.rst
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cdc42d20
mmCIF File Format
--------------------------------------------------------------------------------
.. currentmodule:: ost.io
The mmCIF file format is an alternate container for structural entities, also
provided by the PDB. Here we describe how to load those files and how to deal
with information provided above the common PDB format (:class:`MMCifInfo`,
:class:`MMCifInfoCitation`, :class:`MMCifInfoTransOp`,
:class:`MMCifInfoBioUnit`, :class:`MMCifInfoStructDetails`).
:class:`MMCifInfoBioUnit`, :class:`MMCifInfoStructDetails`,
:class:`MMCifInfoObsolete`, :class:`MMCifInfoStructRef`,
:class:`MMCifInfoStructRefSeq`, :class:`MMCifInfoStructRefSeqDif`,
:class:`MMCifInfoRevisions`).
Loading mmCIF Files
...
...
@@ -20,8 +25,8 @@ Categories Available
The following categories of a mmCIF file are considered by the reader:
* ``atom_site``: Used to build the :class:`~ost.mol.EntityHandle`
* ``entity``: Involved in setting
ChainType
s
* ``entity_poly``: Involved in setting
ChainType
s
* ``entity``: Involved in setting
:class:`~ost.mol.ChainType` of chain
s
* ``entity_poly``: Involved in setting
:class:`~ost.mol.ChainType` of chain
s
* ``citation``: Goes into :class:`MMCifInfoCitation`
* ``citation_author``: Goes into :class:`MMCifInfoCitation`
* ``exptl``: Goes into :class:`MMCifInfo` as :attr:`~MMCifInfo.method`.
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@@ -39,7 +44,7 @@ The following categories of a mmCIF file are considered by the reader:
* ``pdbx_database_PDB_obs_spr``: Verbose information on obsoleted/ superseded
entries, stored in :class:`MMCifInfoObsolete`
* ``struct_ref`` stored in :class:`MMCifInfoStructRef`
* ``struct_ref_seq`` stored in :class:`MMCifInfoStructRefSeq`
* ``struct_ref_seq`` stored in :class:`MMCifInfoStructRefSeq
Dif
`
* ``struct_ref_seq_dif`` stored in :class:`MMCifInfoStructRefDif`
* ``database_pdb_rev`` (mmCIF dictionary version < 5) stored in
:class:`MMCifInfoRevisions`
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modules/io/doc/structure_formats.rst
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cdc42d20
Supported Structure File Formats
================================================================================
The following file formats are supported by :func:`~ost.io.LoadEntity`:
.. currentmodule:: ost.io
The following file formats are supported by :func:`LoadEntity`:
CRD - CARD format file used by CHARMM
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@@ -14,9 +15,9 @@ This trajectory file format is used by the CHARMM program suite (Molecular Model
PDB - Brookhaven PDB File
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Fine grained control over PDB file import is available via the
:func:`~ost.io.LoadPDB`
function. The PDB importer supports loading gzipped PDB
files, which are auto-
detected by the .gz file extension.
Fine grained control over PDB file import is available via the
:func:`LoadPDB`
function. The PDB importer supports loading gzipped PDB
files, which are auto-
detected by the .gz file extension.
*Recognized File Extensions*
.ent, .pdb, .ent.gz, .pdb.gz
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@@ -26,10 +27,10 @@ files, which are auto-detected by the .gz file extension.
mmCIF - macromolecular Crystallographic Information File
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Fine grained control over mmCIFile import is available via the
:func:`~ost.io.LoadMMCIF`
function. Most notably, this gives you access to the
:class:`MMCifInfo` class.
The mmCIF importer supports loading gzipped files,
which are auto-detected by
the .gz file extension.
Fine grained control over mmCIFile import is available via the
:func:`LoadMMCIF`
function. Most notably, this gives you access to the
:class:`MMCifInfo` class.
The mmCIF importer supports loading gzipped files,
which are auto-detected by
the .gz file extension.
*Recognized File Extensions*
.cif, .cif.gz
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