mmCIF File Format
================================================================================

.. currentmodule:: ost.io

The mmCIF file format is a container for structural entities provided by the
PDB. Saving/loading happens through dedicated convenient functions
(:func:`ost.io.LoadMMCIF`/:func:`ost.io.SaveMMCIF`). Here provide more in-depth
information on mmCIF IO and describe how to deal with information provided above
the legacy PDB format (:class:`MMCifInfo`,
:class:`MMCifInfoCitation`, :class:`MMCifInfoTransOp`,
:class:`MMCifInfoBioUnit`, :class:`MMCifInfoStructDetails`,
:class:`MMCifInfoObsolete`, :class:`MMCifInfoStructRef`,
:class:`MMCifInfoStructRefSeq`, :class:`MMCifInfoStructRefSeqDif`,
:class:`MMCifInfoRevisions`, :class:`MMCifInfoEntityBranchLink`).

Reading mmCIF files
--------------------------------------------------------------------------------


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 :class:`~ost.mol.ChainType` of chains
* ``entity_poly``: Involved in setting :class:`~ost.mol.ChainType` of chains
* ``citation``: Goes into :class:`MMCifInfoCitation`
* ``citation_author``: Goes into :class:`MMCifInfoCitation`
* ``exptl``: Goes into :class:`MMCifInfo` as :attr:`~MMCifInfo.method`.
* ``refine``: Goes into :class:`MMCifInfo` as :attr:`~MMCifInfo.resolution`,
  :attr:`~MMCifInfo.r_free` and :attr:`~MMCifInfo.r_work`.
* ``em_3d_reconstruction``: Goes into :class:`MMCifInfo` as
  :attr:`~MMCifInfo.em_resolution`.
* ``pdbx_struct_assembly``: Used for :class:`MMCifInfoBioUnit`.
* ``pdbx_struct_assembly_gen``: Used for :class:`MMCifInfoBioUnit`.
* ``pdbx_struct_oper_list``: Used for :class:`MMCifInfoBioUnit`.
* ``struct``: Details about a structure, stored in
  :class:`MMCifInfoStructDetails`.
* ``struct_conf``: Stores secondary structure information (practically helices)
  in the :class:`~ost.mol.EntityHandle`
* ``struct_sheet_range``: Stores secondary structure information for sheets in
  the :class:`~ost.mol.EntityHandle`
* ``pdbx_database_PDB_obs_spr``: Verbose information on obsoleted/ superseded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_dif`` stored in :class:`MMCifInfoStructRefSeqDif`
* ``database_pdb_rev`` (mmCIF dictionary version < 5) stored in
  :class:`MMCifInfoRevisions`
* ``pdbx_audit_revision_history`` and ``pdbx_audit_revision_details``
  (mmCIF dictionary version >= 5) used to fill :class:`MMCifInfoRevisions`
* ``pdbx_entity_branch`` and ``pdbx_entity_branch_link`` used for
  :class:`MMCifInfoEntityBranchLink`, a list of links is available by
  :meth:`~MMCifInfo.GetEntityBranchLinks` and
  :meth:`~MMCifInfo.GetEntityBranchByChain`

Notes:

* Structures in mmCIF format can have two chain names. The "new" chain name
  extracted from ``atom_site.label_asym_id`` is used to name the chains in the
  :class:`~ost.mol.EntityHandle`. The "old" (author provided) chain name is
  extracted from |atom_site.auth_asym_id|_ for the first atom of the chain.
  It is added as string property named "pdb_auth_chain_name" to the
  :class:`~ost.mol.ChainHandle`. The mapping is also stored in
  :class:`MMCifInfo` as :meth:`~MMCifInfo.GetMMCifPDBChainTr` and
  :meth:`~MMCifInfo.GetPDBMMCifChainTr` (the latter only for polymer chains).
* Molecular entities in mmCIF are identified by an ``entity.id``, which is
  extracted from ``atom_site.label_entity_id`` for the first atom of the chain.
  It is added as string property named "entity_id" to the
  :class:`~ost.mol.ChainHandle`. Each chain is mapped to an ID in
  :class:`MMCifInfo` as :meth:`~MMCifInfo.GetMMCifEntityIdTr`.
* For more complex mappings, such as ligands which may be in a same "old" chain
  as the protein chain but are represented in a separate "new" chain in mmCIF,
  we also store :class:`string properties<ost.GenericPropContainer>` on a
  per-residue level.
  For mmCIF files from the PDB, there is a unique mapping between
  (``label_asym_id``, ``label_seq_id``) and (``auth_asym_id``, ``auth_seq_id``,
  ``pdbx_PDB_ins_code``).
  The following data items are available:

    * ``atom_site.label_asym_id``: ``residue.chain.name``
    * |atom_site.label_seq_id|_: ``residue.GetStringProp("resnum")``
      (this is the same as ``residue.number`` for residues in polymer chains.
      However, for ligands ``residue.number`` is unset in mmCIF, but it
      is set to 1 by openstructure.)
    * ``atom_site.label_entity_id``: ``residue.GetStringProp("entity_id")``
    * |atom_site.auth_asym_id|_: ``residue.GetStringProp("pdb_auth_chain_name")``
    * ``atom_site.auth_seq_id``: ``residue.GetStringProp("pdb_auth_resnum")``
    * ``atom_site.pdbx_PDB_ins_code``: ``residue.GetStringProp("pdb_auth_ins_code")``

  The last two items might be missing (not empty) if the ``atom_site.auth_seq_id``
  or ``atom_site.pdbx_PDB_ins_code`` are not present in the mmCIF file.
* Missing values in the aforementioned data items will be denoted as ``.`` or
  ``?``.
* Author residue numbers (``atom_site.auth_seq_id``) and insertion codes 
  (``atom_site.pdbx_PDB_ins_code``) are optional according to the mmCIF 
  dictionary. The data items (whole columns) can be omitted in structures where
  the "new" residue numbers (|atom_site.label_seq_id|_) are defined (to valid
  values). This is usually the case for polymer chains. However non-polymer and
  water chains do not have valid "new" residue numbers. In structures 
  containing such missing data, OST requires the presence of both "old" residue
  numbers and insertion codes in order to identify and build residues properly.
  It is a known limitation of the mmCIF format to allow ambiguous identifiers
  for waters (and ligands to some extent) and so we have to require these
  additional identifiers.
* An mmCIF file can contain several models (``atom_site.pdbx_PDB_model_num``).
  Only the first model occurring in the mmCIF file is read (regardless of the
  actual model number). If extra models are ignored, a warning is logged.


Info Classes
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Information from mmCIF files that goes beyond structural data, is kept in a
special container, the :class:`MMCifInfo` class. Here is a detailed description
of the annotation available.

.. class:: MMCifInfo

  This is the container for all bits of non-molecular data pulled from a mmCIF
  file.

  .. attribute:: citations

    Stores a list of citations (:class:`MMCifInfoCitation`).

    Also available as :meth:`GetCitations`.

  .. attribute:: biounits

    Stores a list of biounits (:class:`MMCifInfoBioUnit`).

    Also available as :meth:`GetBioUnits`.

  .. attribute:: method

    Stores the experimental method used to create the structure
    (|exptl.method|_).

    Also available as :meth:`GetMethod`. May also be modified by
    :meth:`SetMethod`.

    Some PDB entries have multiple experimental methods. This function
    returns only a single one of them.

  .. attribute:: resolution

    Stores the resolution of the crystal structure, obtained from the
    ``refine.ls_d_res_high`` data item. Set to 0 if no value in
    loaded mmCIF file.

    Also available as :meth:`GetResolution`. May also be modified by
    :meth:`SetResolution`.

  .. attribute:: em_resolution

    Stores the resolution of the EM reconstruction, obtained from the
    ``em_3d_reconstruction.resolution`` data item. Set to 0 if no value
    in loaded mmCIF file.

    Also available as :meth:`GetEMResolution`. May also be modified by
    :meth:`SetEMResolution`.

  .. attribute:: r_free

    Stores the R-free value of the crystal structure. Set to 0 if no value in
    loaded mmCIF file.

    Also available as :meth:`GetRFree`. May also be modified by
    :meth:`SetRFree`.

  .. attribute:: r_work

    Stores the R-work value of the crystal structure. Set to 0 if no value in
    loaded mmCIF file.

    Also available as :meth:`GetRWork`. May also be modified by
    :meth:`SetRWork`.

  .. attribute:: data_block_name

    Name of data block - the string after the data\_ directive

  .. attribute:: operations

    Stores the operations needed to transform a crystal structure into a
    bio unit.

    Also available as :meth:`GetOperations`. May also be modified by
    :meth:`AddOperation`.

  .. attribute:: struct_details

    Stores details about the structure in a :class:`MMCifInfoStructDetails`
    object.

    Also available as :meth:`GetStructDetails`. May also be modified by
    :meth:`SetStructDetails`.

  .. attribute:: struct_refs

    Lists all links to external databases in the mmCIF file as a
    list of :class:`MMCifInfoStructRef`.

    Also available as :meth:`GetStructRefs`. May also be modified by
    :meth:`SetStructRefs`.

  .. attribute:: revisions

    Stores a simple history of a PDB entry.

    Also available as :meth:`GetRevisions`. May be extended by
    :meth:`AddRevision`.

    :type: :class:`MMCifInfoRevisions`

  .. attribute:: obsolete

    Stores information about obsoleted / superseded entries.

    Also available as :meth:`GetObsoleteInfo`. May also be modified by
    :meth:`SetObsoleteInfo`.

    :type: :class:`MMCifInfoObsolete`

  .. method:: AddCitation(citation)

    Add a citation to the citation list of an info object.

    :param citation: Citation to be added.
    :type citation: :class:`MMCifInfoCitation`


  .. method:: AddAuthorsToCitation(id, authors, fault_tolerant=False)

    Adds a list of authors to a specific citation.

    :param id: Identifier of the citation.
    :type id: :class:`str`
    :param authors: List of authors.
    :type authors: :class:`~ost.StringList`
    :param fault_tolerant: Logs a warning if *id* is not found and proceeds
                           without setting anything if set to True. Raises
                           otherwise.
    :type fault_tolerant: :class:`bool`

  .. method:: GetCitations()

    See :attr:`citations`

  .. method:: AddBioUnit(biounit)

    Add a bio unit to the bio unit list of an info object. If the
    :attr:`id <MMCifInfoBioUnit.id>` of ``biounit`` already exists in the set
    of assemblies, both will be merged. This means that
    :attr:`chain <MMCifInfoBioUnit.chains>` and
    :attr:`operations <MMCifInfoBioUnit.operations>` lists will be concatenated
    and the interval lists
    (:attr:`operationsintervalls <MMCifInfoBioUnit.operationsintervalls>`,
    :attr:`chainintervalls <MMCifInfoBioUnit.chainintervalls>`) will be updated.

    :param biounit: Bio unit to be added.
    :type biounit: :class:`MMCifInfoBioUnit`

  .. method:: GetBioUnits()

    See :attr:`biounits`

  .. method:: SetMethod(method)

    See :attr:`method`

  .. method:: GetMethod()

    See :attr:`method`

  .. method:: SetResolution(resolution)

    See :attr:`resolution`

  .. method:: GetResolution()

    See :attr:`resolution`

  .. method:: AddOperation(operation)

    See :attr:`operations`

  .. method:: GetOperations()

    See :attr:`operations`

  .. method:: SetStructDetails(details)

    See :attr:`struct_details`

  .. method:: GetStructDetails()

    See :attr:`struct_details`

  .. method:: SetStructRef(refs)

    See :attr:`struct_refs`

  .. method:: GetStructRef()

    See :attr:`struct_refs`

  .. method:: AddMMCifPDBChainTr(cif_chain_id, pdb_chain_id)

    Set up a translation for a certain mmCIF chain name to the traditional PDB
    chain name.

    :param cif_chain_id: atom_site.label_asym_id
    :type cif_chain_id: :class:`str`
    :param pdb_chain_id: |atom_site.auth_asym_id|_
    :type pdb_chain_id: :class:`str`

  .. method:: GetMMCifPDBChainTr(cif_chain_id)

    Get the translation of a certain mmCIF chain name to the traditional PDB
    chain name.

    :param cif_chain_id: atom_site.label_asym_id
    :type cif_chain_id: :class:`str`
    :returns: |atom_site.auth_asym_id|_ as :class:`str` (empty if no mapping)

  .. method:: AddPDBMMCifChainTr(pdb_chain_id, cif_chain_id)

    Set up a translation for a certain PDB chain name to the mmCIF chain name.

    :param pdb_chain_id: |atom_site.auth_asym_id|_
    :type pdb_chain_id: :class:`str`
    :param cif_chain_id: atom_site.label_asym_id
    :type cif_chain_id: :class:`str`

  .. method:: GetPDBMMCifChainTr(pdb_chain_id)

    Get the translation of a certain PDB chain name to the mmCIF chain name.

    :param pdb_chain_id: |atom_site.auth_asym_id|_
    :type pdb_chain_id: :class:`str`
    :returns: atom_site.label_asym_id as :class:`str` (empty if no mapping)

  .. method:: AddMMCifEntityIdTr(cif_chain_id, entity_id)

    Set up a translation for a certain mmCIF chain name to the mmCIF entity ID.

    :param cif_chain_id: atom_site.label_asym_id
    :type cif_chain_id: :class:`str`
    :param entity_id: atom_site.label_entity_id
    :type entity_id: :class:`str`

  .. method:: GetMMCifEntityIdTr(cif_chain_id)

    Get the translation of a certain mmCIF chain name to the mmCIF entity ID.

    :param cif_chain_id: atom_site.label_asym_id
    :type cif_chain_id: :class:`str`
    :returns: atom_site.label_entity_id as :class:`str` (empty if no mapping)

  .. method:: GetEntityIdsOfType(type)

    Get list of entity ids for which :attr:`MMCifEntityDesc.entity_type` equals
    *type*

    :param type: Selection criteria of returned entity ids
    :type type: :class:`str`
    :returns: :class:`list` of :class:`str` representing selected entity ids

  .. method:: AddRevision(num, date, status, major=-1, minor=-1)

    Add a new iteration to the revision history.
    See :meth:`MMCifInfoRevisions.AddRevision`.

  .. method:: GetRevisions()

    See :attr:`revisions`

  .. method:: SetRevisionsDateOriginal(date)

    Set the date, when this entry first entered the PDB. Ignored if it was set
    in the past. See :meth:`MMCifInfoRevisions.SetDateOriginal`.

  .. method:: GetObsoleteInfo()

    See :attr:`obsolete`

  .. method:: SetObsoleteInfo()

    See :attr:`obsolete`

  .. method:: GetEntityBranchLinks()

    Get bond information for branched entities. Returns all
    :class:`MMCifInfoEntityBranchLink` objects in one list. Chain and residue
    information is available by the stored
    :class:`AtomHandles <ost.mol.AtomHandle>` of each entry.

    :returns: :class:`list` of :class:`MMCifInfoEntityBranchLink`

  .. method:: GetEntityBranchByChain(chain_name)

    Get bond information for chains with branched entities. Returns all
    :class:`MMCifInfoEntityBranchLink` objects in one list if chain is a
    branched entity, an empty list otherwise.

    :param chain_name: Chain name to check for branch links
    :type chain_name: :class:`str`
    :returns: :class:`list` of :class:`MMCifInfoEntityBranchLink`

  .. method:: AddEntityBranchLink(chain_name, atom1, atom2, bond_order)

    Add bond information for a branched entity.

    :param chain_name: Chain the bond belongs to
    :type chain_name: :class:`str`
    :param atom1: First atom of the bond
    :type atom1: :class:`~ost.mol.AtomHandle`
    :param atom2: Second atom of the bond
    :type atom2: :class:`~ost.mol.AtomHandle`
    :param bond_order: Bond order (e.g. 1=single, 2=double, 3=triple)
    :type bond_order: :class:`int`
    :returns: Nothing

  .. method:: GetEntityBranchChainNames

    Get a list of chain names which contain branched entities.

    :returns: :class:`list` of :class:`str`

  .. method:: GetEntityBranchChains

    Get a list of chains which contain branched entities.

    :returns: :class:`list` of :class:`~ost.mol.ChainHandle`

  .. method:: ConnectBranchLinks

    Establish all bonds stored for branched entities.

  .. method:: GetEntityDesc(entity_id)

    Get info of type :class:`MMCifEntityDesc` for specified *entity_id*.
    The entity id for a chain can be fetched with :func:`GetMMCifEntityIdTr`.

    :param entity_id: ID of entity
    :type entity_id: :class:`str`

.. class:: MMCifInfoCitation

  This stores citation information from an input file.

  .. attribute:: id

    Stores an internal identifier for a citation. If not provided, resembles an
    empty string.

    Also available as :meth:`GetID`. May also be modified by :meth:`SetID`.

  .. attribute:: cas

    Stores a Chemical Abstract Service identifier if available. If not
    provided, resembles an empty string.

    Also available as :meth:`GetCAS`. May also be modified by :meth:`SetCas`.

  .. attribute:: isbn

    Stores the ISBN code, presumably for cited books.  If not
    provided, resembles an empty string.

    Also available as :meth:`GetISBN`. May also be modified by :meth:`SetISBN`.

  .. attribute:: published_in

    Stores the book or journal title of a publication. Should take the full
    title, no abbreviations. If not provided, resembles an empty string.

    Also available as :meth:`GetPublishedIn`. May also be modified by
    :meth:`SetPublishedIn`.

  .. attribute:: volume

    Supposed to store volume information for journals. Since the volume number
    is not always a simple integer, it is stored as a string. If not provided,
    resembles an empty string.

    Also available as :meth:`GetVolume`. May also be modified by
    :meth:`SetVolume`.

  .. attribute:: page_first

    Stores the first page of a publication. Since the page numbers are not
    always a simple integers, they are stored as strings. If not provided,
    resembles empty strings.

    Also available as :meth:`GetPageFirst`. May also be modified by
    :meth:`SetPageFirst`.

  .. attribute:: page_last

    Stores the last page of a publication. Since the page numbers are not
    always a simple integers, they are stored as strings. If not provided,
    resembles empty strings.

    Also available as :meth:`GetPageLast`. May also be modified by
    :meth:`SetPageLast`.

  .. attribute:: doi

    Stores the Document Object Identifier as used by doi.org for a cited
    document. If not provided, resembles an empty string.

    Also available as :meth:`GetDOI`. May also be modified by :meth:`SetDOI`.

  .. attribute:: pubmed

    Stores the PubMed accession number. If not provided, is set to 0.

    Also available as :meth:`GetPubMed`. May also be modified by
    :meth:`SetPubmed`.

  .. attribute:: year

    Stores the publication year. If not provided, is set to 0.

    Also available as :meth:`GetYear`. May also be modified by :meth:`SetYear`.

  .. attribute:: title

    Stores a title. If not provided, is set to an empty string.

    Also available as :meth:`GetTitle`. May also be modified by
    :meth:`SetTitle`.

  .. attribute:: book_publisher

    Name of publisher of the citation, relevant for books and book chapters.

    Also available as :meth:`GetBookPublisher` and :meth:`SetBookPublisher`.

  .. attribute:: book_publisher_city

    City of the publisher of the citation, relevant for books and book
    chapters.

    Also available as :meth:`GetBookPublisherCity` and
    :meth:`SetBookPublisherCity`.

 
  .. attribute:: citation_type

     Defines where a citation was published. Either journal, book or unknown.

     Also available as :meth:`GetCitationType`. May also be modified by
     :meth:`SetCitationType` with values from :class:`MMCifInfoCType`. For
     conveinience setters :meth:`SetCitationTypeJournal`,
     :meth:`SetCitationTypeBook` and :meth:`SetCitationTypeUnknown` exist.

     For checking the type of a citation, :meth:`IsCitationTypeJournal`,
     :meth:`IsCitationTypeBook` and :meth:`IsCitationTypeUnknown` can be used.

  .. attribute:: authors

    Stores a :class:`~ost.StringList` of authors.

    Also available as :meth:`GetAuthorList`. May also be modified by
    :meth:`SetAuthorList`.

  .. method:: GetCAS()
    
    See :attr:`cas`

  .. method:: SetCAS(cas)

    See :attr:`cas`

  .. method:: GetISBN()
    
    See :attr:`isbn`

  .. method:: SetISBN(isbn)

    See :attr:`isbn`

  .. method:: GetPublishedIn()
    
    See :attr:`published_in`

  .. method:: SetPublishedIn(title)

    See :attr:`published_in`

  .. method:: GetVolume()
    
    See :attr:`volume`

  .. method:: SetVolume(volume)

    See :attr:`volume`

  .. method:: GetPageFirst()
    
    See :attr:`page_first`

  .. method:: SetPageFirst(first)

    See :attr:`page_first`

  .. method:: GetPageLast()
    
    See :attr:`page_last`

  .. method:: SetPageLast(last)

    See :attr:`page_last`

  .. method:: GetDOI()
    
    See :attr:`doi`

  .. method:: SetDOI(doi)

    See :attr:`doi`

  .. method:: GetPubMed()
    
    See :attr:`pubmed`

  .. method:: SetPubMed(no)

    See :attr:`pubmed`

  .. method:: GetYear()
    
    See :attr:`year`

  .. method:: SetYear(year)

    See :attr:`year`

  .. method:: GetTitle()
    
    See :attr:`title`

  .. method:: SetTitle(title)

    See :attr:`title`

  .. method:: GetBookPublisher

    See :attr:`book_publisher`

  .. method:: SetBookPublisher

    See :attr:`book_publisher`

  .. method:: GetBookPublisherCity

    See :attr:`book_publisher_city`

  .. method:: SetBookPublisherCity

    See :attr:`book_publisher_city`

  .. method:: GetCitationType()

    See :attr:`citation_type`

  .. method:: SetCitationType(publication_type)

    See :attr:`citation_type`

  .. method:: SetCitationTypeJournal()

    See :attr:`citation_type`

  .. method:: SetCitationTypeBook()

    See :attr:`citation_type`

  .. method:: SetCitationTypeUnknown()

    See :attr:`citation_type`

  .. method:: IsCitationTypeJournal()

    See :attr:`citation_type`

  .. method:: IsCitationTypeBook()

    See :attr:`citation_type`

  .. method:: IsCitationTypeUnknown()

    See :attr:`citation_type`
 
  .. method:: GetAuthorList()

    See :attr:`authors`

  .. method:: SetAuthorList(list)

    See :attr:`authors`


.. class:: MMCifInfoTransOp

  This stores operations needed to transform an :class:`~ost.mol.EntityHandle`
  into a bio unit.

  .. attribute:: id

    A unique identifier. If not provided, resembles an empty string.

    Also available as :meth:`GetID`. May also be modified by
    :meth:`SetID`.

  .. attribute:: type

    Describes the operation. If not provided, resembles an empty string.

    Also available as :meth:`GetType`. May also be modified by
    :meth:`SetType`.

  .. attribute:: translation

    The translational vector. Also available as :meth:`GetVector`. May also be

    modified by :meth:`SetVector`.

  .. attribute:: rotation

    The rotational matrix. Also available as :meth:`GetMatrix`. May also be

    modified by :meth:`SetMatrix`.

  .. method:: GetID()

    See :attr:`id`

  .. method:: SetID(id)

    See :attr:`id`

  .. method:: GetType()

    See :attr:`type`

  .. method:: SetType(type)

    See :attr:`type`

  .. method:: GetVector()

    See :attr:`translation`

  .. method:: SetVector(x, y, z)

    See :attr:`translation`

  .. method:: GetMatrix()

    See :attr:`rotation`

  .. method:: SetMatrix(i00,i01, i02, i10,i11, i12, i20,i21, i22)

    See :attr:`rotation`

.. class:: MMCifInfoBioUnit

  This stores information how a structure is to be assembled to form the
  bio unit.

  .. attribute:: id

    The id of a bio unit as given by the original mmCIF file.

    Also available as :meth:`GetID`. May also be modified by :meth:`SetID`.

    :type: :class:`str`

  .. attribute:: details

    Special aspects of the biological assembly. If not provided, resembles an
    empty string.

    Also available as :meth:`GetDetails`. May also be modified by
    :meth:`SetDetails`.

  .. attribute:: method_details

    Details about the method used to determine this biological assembly.

    Also available as :meth:`GetMethodDetails`. May also be modified by
    :meth:`SetMethodDetails`.

  .. attribute:: chains

    Chains involved in this bio unit. If not provided, resembles an empty list.

    Also available as :meth:`GetChainList`. May also be modified by
    :meth:`AddChain` or :meth:`SetChainList`.

  .. attribute:: chainintervals

    List of intervals on the chain list. Needed if there a several sets of
    chains and transformations to create the bio unit. Comes as a list of
    tuples. First component is the start, second is the right border of the
    interval.

    Also available as :meth:`GetChainIntervalList`. Is automatically modified by
    :meth:`AddChain`, :meth:`SetChainList` and :meth:`MMCifInfo.AddBioUnit`.

  .. attribute:: operations

    Translations and rotations needed to create the bio unit. Filled with
    objects of class :class:`MMCifInfoTransOp`.

    Also available as :meth:`GetOperations`. May be modified by
    :meth:`AddOperations`

  .. attribute:: operationsintervalls

    List of intervals on the operations list. Needed if there a several sets of
    chains and transformations to create the bio unit. Comes as a list of
    tuples. First component is the start, second is the right border of the
    interval.

    Also available as :meth:`GetOperationsIntervalList`. Is automatically
    modified by :meth:`AddOperations` and :meth:`MMCifInfo.AddBioUnit`.

  .. method:: GetID()

    See :attr:`id`

  .. method:: SetID(id)

    See :attr:`id`

  .. method:: GetDetails()

    See :attr:`details`

  .. method:: SetDetails(details)

    See :attr:`details`

  .. method:: GetMethodDetails()

    See :attr:`method_details`

  .. method:: SetMethodDetails(details)

    See :attr:`method_details`

  .. method:: GetChainList()

    See :attr:`chains`

  .. method:: SetChainList(chains)

    See :attr:`chains`, also resets :attr:`chainintervalls` to contain only one
    interval enclosing the whole chain list.

    :param chains: List of chain names.
    :type chains: :class:`~ost.StringList`

  .. method:: AddChain(chain name)

    See :attr:`chains`, also extends the right border of the last entry in
    :attr:`chainintervalls`.

  .. method:: GetChainIntervalList()

    See :attr:`chainintervals`

  .. method:: GetOperations()

    See :attr:`operations`

  .. method:: AddOperations(list of operations)

    See :attr:`operations`, also extends the right border of the last entry in
    :attr:`operationsintervalls`.

  .. method:: GetOperationsIntervalList()

    See :attr:`operationsintervalls`

  .. function:: PDBize(asu, seqres=None, min_polymer_size=None, transformation=False, peptide_min_size=10, nucleicacid_min_size=10, saccharide_min_size=10)

    Returns the biological assembly (bio unit) for an entity. The new entity
    created is well suited to be saved as a PDB file. Therefore the function
    tries to meet the requirements of single-character chain names. The
    following measures are taken.
  
      - All ligands are put into one chain (_)
      - Water is put into one chain (-)
      - Each polymer gets its own chain, named A-Z 0-9 a-z.
      - The description of non-polymer chains will be put into a generic string
        property called description on the residue level.
      - Ligands that resemble a polymer but have less than *min_polymer_size* /
        *peptide_min_size* / *nucleicacid_min_size* / *saccharide_min_size*
        residues are assigned the same numeric residue number. The residues are
        distinguished by insertion code.
      - Sometimes bio units exceed the coordinate system storable in a PDB file.
        In that case, the box around the entity will be aligned to the lower
        left corner of the coordinate system.

    Since this function is at the moment mainly used to create biounits from
    mmCIF files to be saved as PDBs, the function assumes that the
    :class:`~ost.mol.ChainType` properties are set correctly. For a more
    mmCIF-style of doing things read this: :ref:`Biounits <Biounits>`

    :param asu:  Asymmetric unit to work on. Should be created from a mmCIF
                 file.
    :type asu: :class:`~ost.mol.EntityHandle`
    :param seqres: If set to a valid sequence list, the length of the seqres 
      records will be used to determine if a certain chain has the minimally 
      required length.
    :type seqres: :class:`~ost.seq.SequenceList`
    :param min_polymer_size:  The minimal number of residues a polymer needs to 
      get its own chain. Everything below that number will be sorted into the 
      ligand chain. Overrides *peptide_min_size*, *nucleicacid_min_size* and
      *saccharide_min_size* if set to a value different than None.
    :type min_polymer_size: int
    :param transformation:  If set, return the transformation matrix used to
      move the bounding box of the bio unit to the lower left corner.
    :type transformation: :class:`bool`
    :param peptide_min_size: Minimal size to get an individual chain for a
      polypeptide. Is overridden by *min_polymer_size*.
    :type peptide_min_size: :class:`int`
    :param nucleicacid_min_size: Minimal size to get an individual chain for a
      polynucleotide. Is overridden by *min_polymer_size*.
    :type nucleicacid_min_size: :class:`int`
    :param saccharide_min_size: Minimal size to get an individual chain for an
      oligosaccharide or polysaccharide. Is overridden by *min_polymer_size*.
    :type saccharide_min_size: :class:`int`

.. class:: MMCifInfoStructDetails

  Holds details about the structure.

  .. attribute:: entry_id

    Identifier for a curtain data block. If not provided, resembles an empty
    string.

    Also available as :meth:`GetEntryID`. May also be modified by
    :meth:`SetEntryID`.

  .. attribute:: title

    Set a title for the structure.

    Also available as :meth:`GetTitle`. May also be modified by
    :meth:`SetTitle`.

  .. attribute:: casp_flag

    Tells whether this structure was a target in some competition.

    Also available as :meth:`GetCASPFlag`. May also be modified by
    :meth:`SetCASPFlag`.

  .. attribute:: descriptor

    Descriptor for an NDB structure or the unstructured content of a PDB COMPND
    record.

    Also available as :meth:`GetDescriptor`. May also be modified by
    :meth:`SetDescriptor`.

  .. attribute:: mass

    Molecular mass of a molecule.

    Also available as :meth:`GetMass`. May also be modified by
    :meth:`SetMass`.

  .. attribute:: mass_method

    Method used to determine the molecular weight.

    Also available as :meth:`GetMassMethod`. May also be modified by
    :meth:`SetMassMethod`.

  .. attribute:: model_details

    Details about how the structure was determined.

    Also available as :meth:`GetModelDetails`. May also be modified by
    :meth:`SetModelDetails`.

  .. attribute:: model_type_details

    Details about how the type of the structure was determined.

    Also available as :meth:`GetModelTypeDetails`. May also be modified by
    :meth:`SetModelTypeDetails`.

  .. method:: GetEntryID()

    See :attr:`entry_id`

  .. method:: SetEntryID(id)

    See :attr:`entry_id`

  .. method:: GetTitle()

    See :attr:`title`

  .. method:: SetTitle(title)

    See :attr:`title`

  .. method:: GetCASPFlag()

    See :attr:`casp_flag`

  .. method:: SetCASPFlag(flag)

    See :attr:`casp_flag`

  .. method:: GetDescriptor()

    See :attr:`descriptor`

  .. method:: SetDescriptor(descriptor)

    See :attr:`descriptor`

  .. method:: GetMass()

    See :attr:`mass`

  .. method:: SetMass(mass)

    See :attr:`mass`

  .. method:: GetMassMethod()

    See :attr:`mass_method`

  .. method:: SetMassMethod(method)

    See :attr:`mass_method`

  .. method:: GetModelDetails()

    See :attr:`model_details`

  .. method:: SetModelDetails(details)

    See :attr:`model_details`

  .. method:: GetModelTypeDetails()

    See :attr:`model_type_details`

  .. method:: SetModelTypeDetails(details)

    See :attr:`model_type_details`

.. class:: MMCifInfoObsolete

  Holds details on obsolete / superseded structures. The data is
   available both in the obsolete and in the replacement entries.

  .. attribute:: date

    When was the entry replaced?

    Also available as :meth:`GetDate`. May also be modified by
    :meth:`SetDate`.

  .. attribute:: id

    Type of change. Either *Obsolete* or *Supersede*. Returns a string starting
    upper case. Has to be set via ``OBSLTE`` or ``SPRSDE``.

    Also available as :meth:`GetID`. May also be modified by
    :meth:`SetID`.

  .. attribute:: pdb_id

    ID of the replacing entry.

    Also available as :meth:`GetPDBID`. May also be modified by
    :meth:`SetPDBID`.

  .. attribute:: replace_pdb_id

    ID of the replaced entry.

    Also available as :meth:`GetReplacedPDBID`. May also be modified by
    :meth:`SetReplacedPDBID`.

  .. method:: GetDate()

    See :attr:`date`

  .. method:: SetDate(date)

    See :attr:`date`

  .. method:: GetID()

    See :attr:`id`

  .. method:: SetID(id)

    See :attr:`id`

  .. method:: GetPDBID()

    See :attr:`pdb_id`

  .. method:: SetPDBID(flag)

    See :attr:`pdb_id`

  .. method:: GetReplacedPDBID()

    See :attr:`replace_pdb_id`

  .. method:: SetReplacedPDBID(descriptor)

    See :attr:`replace_pdb_id`

.. class:: MMCifInfoStructRef

  Holds the information of the struct_ref category. The category describes the 
  link of polymers in the mmCIF file to sequences stored in external databases 
  such as UniProt. The related categories ``struct_ref_seq`` and 
  ``struct_ref_seq_dif`` also list differences between the sequences of the 
  deposited structure and the sequences in the database. Two prominent examples 
  of such differences are point mutations and/or expression tags.

  .. attribute:: db_name

    
    Name of the external database, for example UNP for UniProt.

    :type: :class:`str`


  .. attribute:: db_id
    
    Name of the reference sequence in the database pointed to by :attr:`db_name`.

    :type: :class:`str`
  
  .. attribute:: db_access
    
    Alternative accession code for the sequence in the database pointed to by 
    :attr:`db_name`.

    :type: :class:`str`
  
  .. attribute:: aligned_seqs

    List of aligned sequences (all entries of the struct_ref_seq category 
    mapping to this struct_ref) as :class:`MMCifInfoStructRefSeq`.

    Also available as :meth:`GetAlignedSeqs`.

  .. method:: GetAlignedSeq(name)

    Returns the aligned sequence for the given name, None if the sequence does
    not exist.

  .. method:: GetAlignedSeqs()

    See :attr:`aligned_seqs`

.. class:: MMCifInfoStructRefSeq

  An aligned range of residues between a sequence in a reference database and the 
  deposited sequence.

  .. attribute:: align_id
    
    Uniquely identifies every struct_ref_seq item in the mmCIF file.

    :type: :class:`str`

  .. attribute:: seq_begin
                 seq_end

    The starting point (1-based) and end point of the aligned range in the 
    deposited sequence, respectively.

    :type: :class:`int`
   
  .. attribute:: db_begin
                 db_end

    The starting point (1-based) and end point of the aligned range in the 
    database sequence, respectively.

    :type: :class:`int`

  .. attribute:: difs

    List of differences (:class:`MMCifInfoStructRefSeqDif`) between the
    deposited sequence and the sequence in the database.

  .. attribute:: chain_name

    Chain name of the polymer in the mmCIF file.

.. class:: MMCifInfoStructRefSeqDif

  A particular difference between the deposited sequence and the sequence in 
  the database.

  .. attribute:: seq_rnum

    The residue number (1-based) of the residue in the deposited sequence

    :type: :class:`int`

  .. attribute:: db_rnum

    The number of the residue in the database sequence or '?' if
    'struct_ref_seq_dif.pdbx_seq_db_seq_num' was missing.

    :type: :class:`str`

  .. attribute:: details

    A textual description of the difference, e.g. point mutation, 
    expression tag, purification artifact.

    :type: :class:`str`

.. class:: MMCifInfoRevisions

  Revision history of a PDB entry. If you find a '?' somewhere, this means
  'not set'.

  .. attribute:: date_original

    The date when this entry was seen in PDB for the very first time. This is
    not necessarily the release date. Expected format 'yyyy-mm-dd'.

    :type: :class:`str`

  .. attribute:: first_release

    Index + 1 of the revision releasing this entry. If the value is 0, was not
    set yet. Set first time we encounter a :meth:`GetStatus` value of
    "full release" (mmCIF versions < 5) or "Initial release" (current mmCIF).

    :type: :class:`int`

  .. method:: AddRevision(num, date, status, major=-1, minor=-1)

    Add a new iteration to the history.

    :param num: See :meth:`GetNum`
    :type num:  :class:`int`
    :param date: See :meth:`GetDate`
    :type date:  :class:`str`
    :param status: See :meth:`GetStatus`
    :type status:  :class:`str`
    :param major: See :meth:`GetMajor`
    :type major:  :class:`int`
    :param minor: See :meth:`GetMinor`
    :type minor:  :class:`int`

    :raises: Exception if *num* is <= the last added iteration.

  .. method:: GetSize()

    :return: Number of revisions (valid revision indices are in [0, number-1]).
    :rtype:  :class:`int`

  .. method:: GetDate(i)

    :param i: Index of revision
    :type i:  :class:`int`
    :return: Date the PDB revision took place. Expected format 'yyyy-mm-dd'.
    :rtype:  :class:`str`
    :raises: Exception if *i* out of bounds.

  .. method:: GetNum(i)

    :param i: Index of revision
    :type i:  :class:`int`
    :return: Unique identifier of revision (assigned in increasing order)
    :rtype:  :class:`int`
    :raises: Exception if *i* out of bounds.

  .. method:: GetStatus(i)

    :param i: Index of revision
    :type i: :class:`int`
    :return: The status of this revision.
    :rtype:  :class:`str`
    :raises: Exception if *i* out of bounds.

  .. method:: GetMajor(i)

    :param i: Index of revision
    :type i: :class:`int`
    :return: The major version of this revision (-1 if not set).
    :rtype:  :class:`int`
    :raises: Exception if *i* out of bounds.

  .. method:: GetMinor(i)

    :param i: Index of revision
    :type i: :class:`int`
    :return: The minor version of this revision (-1 if not set).
    :rtype:  :class:`int`
    :raises: Exception if *i* out of bounds.

  .. method:: GetLastDate()

    :return: Date of the latest revision ('?' if no revision set).
    :rtype:  :class:`str`

  .. method:: GetLastMajor()

    :return: Major version of the latest revision (-1 if not set).
    :rtype:  :class:`int`

  .. method:: GetLastMinor()

    :return: Minor version of the latest revision (-1 if not set).
    :rtype:  :class:`int`

  .. method:: SetDateOriginal(date)
              GetDateOriginal()

    See :attr:`date_original`

  .. method:: GetFirstRelease()

    See :attr:`first_release`

.. class:: MMCifInfoEntityBranchLink

  Data from ``pdbx_entity_branch``, most specifically
  ``pdbx_entity_branch_link``. That is connectivity information for branched
  entities, e.g. carbohydrates/ oligosaccharides.
  :class:`Conop Processors <ost.conop.Processor>` can not easily connect them so
  we use this information in :meth:`LoadMMCIF` to do that.

  .. attribute:: atom1

    The first atom of the bond. Corresponds to ``entity_branch_link.atom_id_1``,
    ``entity_branch_link.comp_id_1`` and
    ``entity_branch_link.entity_branch_list_num_1``. Also available via
    :meth:`GetAtom1` and :meth:`SetAtom1`.

    :type: :class:`~ost.mol.AtomHandle`

  .. attribute:: atom2

    The second atom of the bond. Corresponds to ``entity_branch_link.atom_id_2``,
    ``entity_branch_link.comp_id_2`` and
    ``entity_branch_link.entity_branch_list_num_2``. Also available via
    :meth:`GetAtom2` and :meth:`SetAtom2`.

    :type: :class:`~ost.mol.AtomHandle`

  .. attribute:: bond_order

    Order of a bond (e.g. 1=single, 2=double, 3=triple). Corresponds to
    ``entity_branch_link.value_order``. Also available via :meth:`GetBondOrder`
    and :meth:`SetBondOrder`.

    :type: :class:`int`

  .. method:: ConnectBranchLink(editor)

    Establish a bond between :attr:`atom1` and :attr:`atom2` of a
    :class:`MMCifInfoEntityBranchLink`.

    :param editor: The editor instance to call for connecting the atoms.
    :type editor: :class:`~ost.mol.XCSEditor`
    :returns: Nothing

  .. method:: GetAtom1

    See :attr:`atom1`

  .. method:: GetAtom2

    See :attr:`atom2`

  .. method:: GetBondOrder

    See :attr:`bond_order`

  .. method:: SetAtom1

    See :attr:`atom1`

  .. method:: SetAtom2

    See :attr:`atom2`

  .. method:: SetBondOrder

    See :attr:`bond_order`


.. class:: MMCifEntityDesc

  Data collected for certain mmCIF entity

  .. attribute:: type

    The ost chain type which can be assigned to :class:`ost.mol.ChainHandle`

    :type: :class:`ost.mol.ChainType`

  .. attribute:: entity_type

    value of |entity.type|_ token

    :class:`str`

  .. attribute:: entity_poly_type

    value of ``_entity_poly.type`` token - empty string if entity is not of type
    "polymer"

    :class:`str`

  .. attribute:: branched_type

    value of ``_pdbx_entity_branch.type`` token - empty string if entity is not of
    type "branched"

    :type: :class:`str`

  .. attribute:: details

    value of ``_entity.pdbx_description`` token

    :class:`str`

  .. attribute:: seqres_canonical

    Canonical SEQRES - empty string if entity is not of type "polymer".
    This contains the canonical sequence extracted from the
    ``_entity_poly.pdbx_seq_one_letter_code_can`` data item.

    :type: :class:`str`

  .. attribute:: seqres_pdbx

    PDBx SEQRES - empty string if entity is not of type "polymer".
    This contains the sequence extracted from the
    ``_entity_poly.pdbx_seq_one_letter_code`` data item.
    Modifications and non-standard amino acids are represented by
    their three letter code in brackets, e.g. "(MSE)"

    :type: :class:`str`

  .. attribute:: mon_ids

    Monomer ids of all residues in a polymer - empty if entity is not of
    type "polymer". Read from ``_entity_poly_seq`` category. If a residue is
    heterogeneous, this list contains the monomer id that comes first in
    the CIF file. The other variants end up in
    :attr:`hetero_num` / :attr:`hetero_ids`.

    :type: :class:`ost.base.StringList`

  .. attribute:: hetero_num

    Residue numbers of heterogeneous compounds - empty if entity is not
    of type "polymer". Read from ``_entity_poly_seq`` category. If a residue is
    heterogeneous, the monomer id that comes first in the CIF file ends up
    in :attr:`mon_ids`. The remnant is listed here.
    This list specifies the residue numbers for the respective monomer ids
    in :attr:`hetero_ids`.

  .. attribute:: hetero_ids

    Monomer ids of heterogeneous compounds - empty if entity is not
    of type "polymer". Read from ``_entity_poly_seq`` category. If a residue is
    heterogeneous, the monomer id that comes first in the CIF file ends up
    in :attr:`mon_ids`. The remnant is listed here.
    This list specifies the monomer ids for the respective locations in
    :attr:`hetero_num`.


Writing mmCIF files
--------------------------------------------------------------------------------


Star Writer
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

The syntax of `mmCIF <https://mmcif.wwpdb.org/pdbx-mmcif-home-page.html>`_ is a
subset of the
`CIF file syntax <https://www.iucr.org/resources/cif/spec/version1.1>`_, that by
itself is a subset of STAR file syntax. OpenStructure
implements a simple :class:`StarWriter` that is able to write data in two ways:

* **key-value**: A category name and an attribute name that is linked to a value. Example:

  .. code-block:: bash

    _citation.year 2024

  ``_citation.year`` is called a mmCIF token. It consists of a data category
  (``_citation``) and a data item (``year``), delimited by a "``.``".

* **tabular**: Represents several values for a mmCIF token. The tokens are written in a header which is followed by the respective values. Example:

  .. code-block:: bash
    
    loop_
    _atom_site.group_PDB
    _atom_site.type_symbol
    _atom_site.label_atom_id
    _atom_site.label_comp_id
    _atom_site.label_asym_id
    _atom_site.label_entity_id
    _atom_site.label_seq_id
    _atom_site.label_alt_id
    _atom_site.Cartn_x
    _atom_site.Cartn_y
    _atom_site.Cartn_z
    _atom_site.occupancy
    _atom_site.B_iso_or_equiv
    _atom_site.auth_seq_id
    _atom_site.auth_asym_id
    _atom_site.id
    _atom_site.pdbx_PDB_ins_code
    ATOM N N  SER A 0 1 . -47.333 0.941 8.834 1.00 52.56 71 P 0 ?
    ATOM C CA SER A 0 1 . -45.849 0.731 8.796 1.00 53.56 71 P 1 ?
    ATOM C C  SER A 0 1 . -45.191 1.608 7.714 1.00 51.61 71 P 2 ?
    ...

What follows is an example of how to use the :class:`StarWriter` and its
associated objects. In principle thats enough to write a full mmCIF file
but you definitely want to check out the :class:`MMCifWriter` which extends
:class:`StarWriter` and extracts the relevant data from an OpenStructure
:class:`ost.mol.EntityHandle`.

.. code-block:: python

  from ost import io
  import math

  writer = io.StarWriter()

  # Add key value pair
  value = io.StarWriterValue.FromInt(42)
  data_item = io.StarWriterDataItem("_the", "answer", value)
  writer.Push(data_item)

  # Add tabular data
  loop_desc = io.StarWriterLoopDesc("_math_oper")
  loop_desc.Add("num")
  loop_desc.Add("sqrt")
  loop_desc.Add("square")
  loop = io.StarWriterLoop(loop_desc)
  for i in range(10):
    data = list()
    data.append(io.StarWriterValue.FromInt(i))
    data.append(io.StarWriterValue.FromFloat(math.sqrt(i), 3))
    data.append(io.StarWriterValue.FromInt(i*i))
    loop.AddData(data)
  writer.Push(loop)
  
  # Write this groundbreaking data into a file with name numbers.gz
  # and yes, its directly gzipped
  writer.Write("numbers", "numbers.gz")


The content of the file written:

.. code-block:: bash

  data_numbers
  _the.answer 42
  #
  loop_
  _math_oper.num
  _math_oper.sqrt
  _math_oper.square
  0 0.000 0
  1 1.000 1
  2 1.414 4
  3 1.732 9
  4 2.000 16
  5 2.236 25
  6 2.449 36
  7 2.646 49
  8 2.828 64
  9 3.000 81
  #

.. class:: StarWriterValue

  A value which is stored as string - must be constructed from static
  constructor functions

  .. method:: FromInt(int_val)

    Static constructor from an integer value

    :param int_val: The value
    :type int_val: :class:`int`
    :returns: :class:`StarWriterValue`

  .. method:: FromFloat(float_val, decimals)
    
    Static constructor from a float value

    :param float_val: The value
    :type float_val: :class:`float`
    :param decimals: Number decimals that get stored as internal value
    :returns: :class:`StarWriterValue`

  .. method:: FromString(string_val)
    
    Static constructor from a string value, stores input as is
    with the exception of the following processing:

    * set to "?" if *string_val* is an empty string (in mmCIF, "?" marks
      "unknown" values)
    * encapsulate string in quotes if *string_val* contains space character
    * encapsulate string in quotes if *string_val* starts with any of the
      following special characters: _, #, $, ', ", [, ], ;
    * encapsulate string in quotes if *string_val* starts with any of the
      following special strings:  "data\_" (case insensitive),
      "save\_" (case insensitive)
    * encapsulate string in quotes if *string_val* is equal to any of the
      following reserved words (case insensitive): "loop\_", "stop\_", "global\_"

    :param string_val: The value
    :type string_val: :class:`str`
    :returns: :class:`StarWriterValue`


  .. method:: GetValue

    Returns the internal string representation


.. class:: StarWriterDataItem(category, attribute, value)

  key-value data representation

  :param category: The category name of the data item
  :type category: :class:`str`
  :param attribute: The attribute name of the data item
  :type attribute: :class:`str`
  :param value: The value of the data item 
  :type value: :class:`StarWriterValue`

  .. method:: GetCategory

    Returns *category*

  .. method:: GetAttribute

    Returns *attribute*

  .. method:: GetValue

    Returns *value*


.. class:: StarWriterLoopDesc(category)

  Defines header for tabular data representation for the specified *category*

  :param category: The category
  :type category: :class:`str`

  .. method:: GetCategory

    Returns *category*

  .. method:: GetSize

    Returns number of added attributes

  .. method:: Add(attribute)

    Adds an attribute

    :param attribute: The attribute
    :type attribute: :class:`str`

  .. method:: GetIndex(attribute)

    Returns index for specified *attribute*, -1 if not found

    :param attribute: The attribute for which the index should be returned 
    :type attribute: :class:`str`


.. class:: StarWriterLoop(desc)

  Allows to populate :class:`StarWriterLoopDesc` with data to get a full tabular
  data representation

  :param desc: The header
  :type desc: :class:`StarWriterLoopDesc`

  .. method:: GetDesc

    Returns *desc*

  .. method:: GetN

    Returns number of added data lists

  .. method:: AddData(data_list)

    Add data for each attribute in *desc*.

    :param data_list: Data to be added, length must match attributes in *desc*
    :type data_list: :class:`list` of :class:`StarWriterValue`


.. class:: StarWriter

  Can be populated with data which can then be written to a file.

  .. method:: Push(star_writer_object)

    Push data to be written

    :param star_writer_object: Data
    :type star_writer_object: :class:`StarWriterDataItem`/:class:`StarWriterLoop`

  .. method:: Write(data_name, filename)

    Writes pushed data in specified file.

    :param data_name: Name of data block, i.e. the written file starts with
                      data\_<data_name>.
    :type data_name: :class:`str`
    :param filename: Name of generated file - applies gzip compression in case
                     of .gz suffix.
    :type filename: :class:`str`


.. _MMCif writing:

mmCIF Writer
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

Data categories considered by the OpenStructure mmCIF writer are described in
the following. The listed attributes are written to fulfill all dependencies in
a mmCIF file according to `mmcif_pdbx_v50 <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Index/>`_.

* `_atom_site <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/atom_site.html>`_

  * group_PDB
  * type_symbol
  * label_atom_id
  * label_asym_id
  * label_entity_id
  * label_seq_id
  * label_alt_id
  * Cartn_x
  * Cartn_y
  * Cartn_z
  * occupancy
  * B_iso_or_equiv
  * auth_seq_id
  * auth_asym_id
  * id
  * pdbx_PDB_ins_code


* `_entity <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity.html>`_

  * id
  * type

* `_struct_asym <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/struct_asym.html>`_

  * id
  * entity_id

* `_entity_poly <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly.html>`_

  * entity_id
  * type
  * pdbx_seq_one_letter_code
  * pdbx_seq_one_letter_code_can

* `_entity_poly_seq <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly_seq.html>`_

  * entity_id
  * mon_id
  * num
  * hetero

* `_pdbx_poly_seq_scheme <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_poly_seq_scheme.html>`_

  * asym_id
  * entity_id
  * mon_id
  * seq_id
  * pdb_strand_id
  * pdb_seq_num
  * pdb_ins_code

* `_chem_comp <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/chem_comp.html>`_

  * id
  * type
  * name

* `_atom_type <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/atom_type.html>`_

  * symbol

* `_pdbx_entity_branch <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/pdbx_entity_branch.html>`_

  * entity_id
  * type

The writer is designed to only require an OpenStructure
:class:`ost.mol.EntityHandle`/ :class:`ost.mol.EntityView` as input but
optionally performs preprocessing in order to separate residues of chains into
valid mmCIF entities. This is controlled by the *mmcif_conform* flag which has
significant impact on how chains are assigned to mmCIF entities, chain names and
residue numbers. Ideally, the input is *mmcif_conform* which is the case
when loading a structure from a valid mmCIF file with :func:`ost.io.LoadMMCIF`.

Behaviour when *mmcif_conform* is True
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

Expected properties when *mmcif_conform* is enabled:

* The residues in a chain all belong to the same mmCIF molecular entity. That
  is for example a polypeptide chain with all residues being peptide linking.
  In mmCIF lingo: An entity of type "polymer" which is of |entity_poly|_ type
  "polypeptide(L)" and all residues being "L-PEPTIDE LINKING". Well, some
  glycines might be "PEPTIDE LINKING".
  Another example might be a ligand where the chain refers to an entity of 
  type "non-polymer" and only contains that particular ligand.
* Each chain must have a chain type assigned (available as 
  :func:`ost.mol.ChainHandle.GetType`) which refers to the entity type.
  For entity type "polymer" and "branched", the chain type also encodes
  the subtypes. If you for example have a polymer chain, not the general
  CHAINTYPE_POLY is expected but the more finegrained polymer specific type.
  That could be CHAINTYPE_POLY_PEPTIDE_D. This is also true for entities of
  type "branched". There, a subtype such as CHAINTYPE_OLIGOSACCHARIDE is
  expected.
* The residue numbers in "polymer" chains must match the SEQRES of the
  underlying entity with 1-based indexing. Insertion codes are not allowed
  and raise an error.
* Each residue must be named according to the entries in the
  :class:`ost.conop.CompoundLib` which is provided when calling
  :func:`MMCifWriter.SetStructure`. This is relevant for the _chem_comp
  category. If the respective compound cannot be found, the type for that
  compound is set to "OTHER"


There is one quirk remaining: The assignment of
underlying mmCIF entities. This is a challenge primarily for polymers. The
current logic starts with an empty internal entity list and successively
processes chains. If no match is found, a new entity gets generated and the
SEQRES is set to what we observe in the chain residues given their residue
numbers (i.e. the ATOMSEQ). If the first residue has residue number 10, the
SEQRES gets prefixed by 9 elements using a default value (e.g. UNK for a 
chain of type CHAINTYPE_POLY_PEPTIDE_D). The same is done for gaps.
A chain is considered matching an mmCIF entity, if all of its residue names
are an exact match at the respective location in the SEQRES. Location is 
determined with residue numbers which follow a 1-based indexing scheme.
However, there might be the case that one chain resolves
more residues than another. So you may have residues at locations that are
undefined in the current SEQRES. If the fraction of matches with undefined
locations does not exceed 5%, we still assume an overall match and fill
in the previsouly undefined locations in the SEQRES with the newly gained
information. This is a heuristic that works in most cases but potentially
introduces errors in entity assignment. If you want to avoid that, you
must set your entities manually and pass a :class:`MMCifWriterEntityList`
when calling :func:`MMCifWriter.SetStructure`. There is a dedicated
section on that below.

if *mmcif_conform* is enabled, there is pretty much everything in place
and the previously listed mmCIF categories/attributes are written with
a few special cases:

* |atom_site.auth_asym_id|_: Honours the residue string property
  "pdb_auth_chain_name" if set, uses the actual chain name otherwise. The string
  property is set in the mmCIF reader.
* _pdbx_poly_seq_scheme.pdb_strand_id: Same behaviour as
  |atom_site.auth_asym_id|_
* _atom_site.auth_seq_id: Honours the residue string property
  "pdb_auth_resnum" if set, uses the actual residue number otherwise. The string
  property is set in the mmCIF reader.
* _pdbx_poly_seq_scheme.pdb_seq_num: Same behaviour as _atom_site.auth_seq_id
* _atom_site.pdbx_PDB_ins_code: Honours the residue string property
  "pdb_auth_ins_code" if set, uses the actual residue insertion code otherwise.
  The string property is set in the mmCIF reader. If *mmcif_conform* is enabled,
  the actual residue insertion code can expected to be empty though.
* _pdbx_poly_seq_scheme.pdb_ins_code: Same behaviour as
  _atom_site.pdbx_PDB_ins_code


Behaviour when *mmcif_conform* is False
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

If *mmcif_conform* is not enabled, the only expectation is that residues are
named according to the :class:`ost.conop.CompoundLib` which is provided when
calling :func:`MMCifWriter.SetStructure`. The :class:`ost.conop.CompoundLib` is
used to extract the respective chem classes (see :class:`ost.mol.ChemClass`).
Residues with no entry in the :class:`ost.conop.CompoundLib` are set to
:class:`UNKNOWN`. There will be significant preprocessing involving the split of
chains which is purely based on these chem classes. Each chain gets split with
the following rules:

* separate chain of |entity.type|_ "non-polymer" for each residue with chem
  class :class:`NON_POLYMER`/ :class:`UNKNOWN`
* if any residue has chem class :class:`WATER`, all of them are collected
  into one separate chain with |entity.type|_ "water"
* if any residue is a saccharide, i.e. has chem class
  :class:`SACCHARIDE`/ :class:`L_SACCHARIDE`/ :class:`D_SACCHARIDE`, all of them
  are gathered into a single separated chain of |entity.type|_ "branched" and
  _pdbx_entity_branch.type "oligosaccharide".
* if any residue has chem class :class:`RNA_LINKING`, all of them are collected
  into one separate chain of |entity.type|_ "polymer" and
  _entity_poly.type "polyribonucleotide".
* if any residue has chem class :class:`DNA_LINKING`, all of them are collected
  into one separate chain of |entity.type|_ "polymer" and
  _entity_poly.type "polydeoxyribonucleotide".
* if any residue is peptide linking, all of them are collected into one separate
  chain of |entity.type|_ "polymer" and _entity_poly.type
  "polypeptide(L)"/"polypeptide(D)". We only allow the following
  combinations of chem classes. Either
  :class:`L_PEPTIDE_LINKING`/ :class:`PEPTIDE_LINKING` or
  :class:`D_PEPTIDE_LINKING`/ :class:`PEPTIDE_LINKING`. Mixing
  :class:`L_PEPTIDE_LINKING` and :class:`D_PEPTIDE_LINKING` raises an error.

Chain names are generated by iterating over
"ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789abcdefghijklmnopqrstuvwxyz", starting with
AA, AB, AC etc. once the first cycle is through. There can therefore be as many 
chains as needed. The mmCIF entities are built the same way as for
*mmcif_conform* with two differences: 1) the extracted SEQRES of a chain is the
ATOMSEQ, i.e. the exact sequence of its residues 2) entity matching happens
through exact matches of SEQRES and is independent from residue numbers. As a
consequence, the residue numbers written as |atom_site.label_seq_id|_ do not
correspond anymore to the actual residue numbers but refer to the location in
ATOMSEQ.

Once split and new chain names are assigned, the rest is straightforward.
The special cases listed above (|atom_site.auth_asym_id|_,
_pdbx_poly_seq_scheme.pdb_strand_id, _atom_site.auth_seq_id etc.) are
treated the same as if *mmcif_conform* was true.

To see it all in action:

.. code-block:: python

  from ost import io
  from ost import conop

  ent = io.LoadMMCIF("1a0s", remote=True)

  writer = io.MMCifWriter()

  # The MMCifWriter is still object of type StarWriter
  # I can decorate my mmCIF file with any data I want
  val = io.StarWriterValue.FromInt(42)
  data_item = io.StarWriterDataItem("_the", "answer", val)
  writer.Push(data_item)

  # The actual relevant part... mmcif_conform can be set to
  # True, as we loaded from mmCIF file
  lib = conop.GetDefaultLib()
  writer.SetStructure(ent, lib, mmcif_conform = True)

  # And write...
  writer.Write("1a0s", "1a0s.cif.gz")


Define mmCIF entities
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""

The writer provides a way to pre-define mmCIF entities. This only works if
*mmcif_conform* is enabled and for polymer entities. The problem is that we have
no guarantee to ever see the full SEQRES (written in entity_poly_seq category)
only with a structure as input. As an example: gaps, i.e. missing
residues based on residue numbers, are filled with UNK in case of a
:class:`L_PEPTIDE_LINKING` chain. In order to retain the full SEQRES
information, we provide a way to define these polymer entities in form of
:class:`MMCifWriterEntity`. The provided entities must fulfill:

* They must be of _entity.type "polymer"
* All chains in input structure that are of _entity.type "polymer" must be
  assigned to exactly one of these :class:`MMCifWriterEntity` objects and
  must match the SEQRES (:attr:`MMCifWriterEntity.mon_ids`)
* All chain names that are assigned to any of the :class:`MMCifWriterEntity`
  objects must be present in input structure

Here is an example with pre-defined mmCIF entities:

.. code-block:: python

  from ost import io
  from ost import conop

  # Read the structure and also seqres and meta information
  ent, seqres, info = io.LoadMMCIF("1a0s", remote=True,
                                   seqres=True, info=True)
                                 
  # we need the compound library at several places
  lib = conop.GetDefaultLib()

  # pre-define mmCIF entities
  entity_info = ost.io.MMCifWriterEntityList()
  for entity_id in info.GetEntityIdsOfType("polymer"):

    # Get entity description from info object
    entity_desc = info.GetEntityDesc(entity_id)
  
    # interface of entity_desc is similar to MMCifWriterEntity
    entity_poly_type = entity_desc.entity_poly_type
    mon_ids = entity_desc.mon_ids
    e = ost.io.MMCifWriterEntity.FromPolymer(entity_poly_type,
                                             mon_ids, lib) 
    entity_info.append(e)
  
    # search all chains assigned to the entity we just added
    for ch in ent.chains:
      if info.GetMMCifEntityIdTr(ch.name) == entity_id:
        entity_info[-1].asym_ids.append(ch.name)

    # deal with heterogeneities
    for a,b in zip(entity_desc.hetero_num, entity_desc.hetero_ids):
      entity_info[-1].AddHet(a,b)

  # write mmcif file with pre-defined mmCIF entities
  writer = io.MMCifWriter()
  writer.SetStructure(ent, conop.GetDefaultLib(),
                      entity_info=entity_info)
  writer.Write("1a0s", "1a0s.cif.gz")


.. class:: MMCifWriterEntity

  Defines mmCIF entity which will be written in :class:`MMCifWriter`.
  Must be created from static constructor function.

  .. method:: FromPolymer(entity_poly_type, mon_ids, compound_lib)

    Static constructor function for entities of type "polymer"

    :param entity_poly_type: Entity poly type from restricted vocabulary for
                             `_entity_poly.type <https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity_poly.type.html>`_
    :type entity_poly_type: :class:`str`
    :param mon_ids: Full names of all compounds defining the SEQRES of that
                    entity
    :type mon_ids: :class:`list` of :class:`str`
    :param compound_lib: Components dictionary from which chem classes are
                         fetched
    :type compound_lib: :class:`ost.conop.CompoundLib`
  
  .. attribute:: type

    (:class:`str`) The |entity.type|_
   
  .. attribute:: poly_type

    (:class:`str`) The _entity_poly.type - empty string if type is not "polymer"

  .. attribute:: branch_type

    (:class:`str`) The _pdbx_entity_branch.type - empty string if type is not
                   "branched"
  
  .. attribute:: mon_ids

    (:class:`ost.StringList`) The compound names making up this entity

  .. attribute:: seq_olcs

    (:class:`ost.StringList`) The one letter codes for :attr:`mon_ids` which
    will be written to ``_pdbx_seq_one_letter_code`` - invalid if type is not
    "polymer"

  .. attribute:: seq_can_olcs

    (:class:`ost.StringList`) The one letter codes for :attr:`mon_ids` which
    will be written to ``_pdbx_seq_one_letter_code_can`` - invalid if type is
    not "polymer"

  .. attribute:: asym_ids

    (:class:`ost.StringList`) Asym chain names that are assigned to this entity

.. class:: MMCifWriterEntityList

  A list for :class:`MMCifWriterEntity`

.. class:: MMCifWriter

  Inherits all functionality from :class:`StarWriter` and provides functionality
  to extract relevant mmCIF information from
  :class:`ost.mol.EntityHandle`/ :class:`ost.mol.EntityView`

  .. method:: SetStructure(ent, compound_lib, mmcif_conform=True,
                           entity_info=list())

    Extracts mmCIF categories/attributes based on the description above.
    An object of type :class:`MMCifWriter` can only be associated with one
    Structure. Calling this function more than once raises an error.

    :param ent: The stucture to write
    :type ent: :class:`ost.mol.EntityHandle`/ :class:`ost.mol.EntityView`/ :class:`ost.io.OMF`
    :param compound_lib: The compound library
    :type compound_lib: :class:`ost.conop.CompoundLib`
    :param mmcif_conform: Determines data extraction strategy as described above
    :type mmcif_conform: :class:`bool`
    :param entity_info: Predefine mmCIF entities - useful to define complete
                        SEQRES. If given, the provided list serves as a
                        starting point, i.e. chains in *ent* are matched to
                        entities in *entity_info*. In case of no match, this
                        list gets extended. Starts from empty list if not given.
    :type entity_info: :class:`MMCifWriterEntityList`
  
  .. method:: GetEntities()

    Returns :class:`MMCifWriterEntityList`. Useful to check after
    :func:`SetStructure` has been called. Order in this list defines entity
    ids in written mmCIF file with zero based indexing.


Biounits
--------------------------------------------------------------------------------

.. _Biounits:

Biological assemblies, i.e. biounits, are an integral part of mmCIF files and
their construction is fully defined in :class:`MMCifInfoBioUnit`.
:func:`MMCifInfoBioUnit.PDBize` provides one possibility to construct such biounits
with compatibility with the PDB format in mind. That is single character chain
names, dumping all ligands in one chain etc. For a more mmCIF-style way of
constructing biounits, check out :func:`ost.mol.alg.CreateBU` in the
*ost.mol.alg* module.


.. |atom_site.label_seq_id| replace:: ``_atom_site.label_seq_id``
.. _atom_site.label_seq_id: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.label_seq_id.html
.. |atom_site.auth_asym_id| replace:: ``_atom_site.auth_asym_id``
.. _atom_site.auth_asym_id: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_atom_site.auth_asym_id.html
.. |exptl.method| replace:: ``_exptl.method``
.. _exptl.method: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_exptl.method.html
.. |entity_poly| replace:: ``_entity_poly``
.. _entity_poly: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Categories/entity_poly.html
.. |entity.type| replace:: ``_entity.type``
.. _entity.type: https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_entity.type.html

..  LocalWords:  cas isbn pubmed asu seqres conop ConnectAll casp COMPND OBSLTE
..  LocalWords:  SPRSDE pdb func autofunction exptl attr pdbx oper conf spr dif
..  LocalWords:  biounits biounit uniprot UNP seqs AddMMCifPDBChainTr cif asym
..  LocalWords:  auth GetMMCifPDBChainTr AddPDBCMMCifhainTr GetPDBMMCifChainTr
..  LocalWords:  GetRevisions AddRevision SetRevisionsDateOriginal GetSize str
..  LocalWords:  GetNum num GetStatus GetLastDate GetFirstRelease storable
..  LocalWords:  cas isbn pubmed asu seqres conop casp COMPND OBSLTE LoadMMCIF
..  LocalWords:  SetChainList MMCifInfoTransOp ChainTypes MMCifInfoStructRef
..  LocalWords:  MMCifInfoRevisions bool difs MMCifInfoStructRefSeqDif rnum
..  LocalWords:  SetDateOriginal GetDateOriginal yyyy operationsintervalls
..  LocalWords:  chainintervalls GetChainIntervalList GetMethodDetails GetAtom
..  LocalWords:  GetOperationsIntervalList SetMethodDetails oligosaccharides
..  LocalWords:  SetAtom GetBondOrder SetBondOrder MMCifInfoEntityBranchLink
..  LocalWords:  GetEntityBranchByChain param
