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Commit cdc42d20 authored by Gerardo Tauriello's avatar Gerardo Tauriello
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Doc update - properly link mmCIF parts.

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