B ‰°b2<ã@s€dZddlZddlmZddlmZddlmZmZdddd d d d d ddddddddddddddgiZ eƒZ Gdd„deƒZ dS)zcWrite an mmCIF file. See https://www.iucr.org/resources/cif/spec/version1.1/cifsyntax for syntax. éN)Ú defaultdict)ÚStructureBuilder)ÚSelectÚ StructureIOZ _atom_siteZ group_PDBÚidZ type_symbolZ label_atom_idZ label_alt_idZ label_comp_idÚ label_asym_idZlabel_entity_idÚ label_seq_idZpdbx_PDB_ins_codeZCartn_xZCartn_yZCartn_zZ occupancyZB_iso_or_equivZpdbx_formal_chargeZ auth_seq_idZ auth_comp_idZ auth_asym_idZ auth_atom_idZpdbx_PDB_model_numc@s^eZdZdZdd„Zdd„Zedfdd„Zd d „Zd d „Z d d„Z dd„Z dd„Z dd„Z dS)ÚMMCIFIOaçWrite a Structure object or a mmCIF dictionary as a mmCIF file. Examples -------- >>> from Bio.PDB import MMCIFParser >>> from Bio.PDB.mmcifio import MMCIFIO >>> parser = MMCIFParser() >>> structure = parser.get_structure("1a8o", "PDB/1A8O.cif") >>> io=MMCIFIO() >>> io.set_structure(structure) >>> io.save("bio-pdb-mmcifio-out.cif") >>> import os >>> os.remove("bio-pdb-mmcifio-out.cif") # tidy up cCsdS)z Initialise.N©)Úselfr r ú.lib/python3.7/site-packages/Bio/PDB/mmcifio.pyÚ__init__DszMMCIFIO.__init__cCs||_t|dƒrt|dƒdS)z+Set the mmCIF dictionary to be written out.Ú structureN)ÚdicÚhasattrÚdelattr)r rr r r Úset_dictHs zMMCIFIO.set_dictFcCsjt|tƒrt|dƒ}d}n|}d}t|dƒr<| |||¡nt|dƒrR| |¡ntdƒ‚|rf| ¡dS)aSave the structure to a file. :param filepath: output file :type filepath: string or filehandle :param select: selects which entities will be written. :type select: object Typically select is a subclass of L{Select}, it should have the following methods: - accept_model(model) - accept_chain(chain) - accept_residue(residue) - accept_atom(atom) These methods should return 1 if the entity is to be written out, 0 otherwise. 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