diff --git a/README.md b/README.md index bea25cde6c5ecf65b2286159027280754b09413c..65283ff68e1950ae87e67b9ff390c364f71d5e1f 100644 --- a/README.md +++ b/README.md @@ -85,7 +85,7 @@ and navigate to `build/viewer` Install CIFTools `npm install ciftools -g` cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/mmcif.ts -p mmCIF - cifschema -mip ../../../../mol-data-o src/mol-io/reader/cif/schema/ccd.ts -p CCD + cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/ccd.ts -p CCD cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/bird.ts -p BIRD **GraphQL schemas** diff --git a/src/mol-io/reader/cif/schema/bird.ts b/src/mol-io/reader/cif/schema/bird.ts index 29e5b0e4373c7ef39e11f0226b39a84777f83f42..ff10cb3d5755f42f4ba25548c4efd11203292a7c 100644 --- a/src/mol-io/reader/cif/schema/bird.ts +++ b/src/mol-io/reader/cif/schema/bird.ts @@ -1,7 +1,7 @@ /** * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * - * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.311, IHM 1.0, CARB draft. + * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.312, IHM 1.0, CARB draft. * * @author molstar/ciftools package */ diff --git a/src/mol-io/reader/cif/schema/ccd.ts b/src/mol-io/reader/cif/schema/ccd.ts index a4ee2576f384cc0816832e8b3d8d0f9134d0eda0..4c8314a2db3de3cb0508b41cca991c9c19b35646 100644 --- a/src/mol-io/reader/cif/schema/ccd.ts +++ b/src/mol-io/reader/cif/schema/ccd.ts @@ -1,7 +1,7 @@ /** * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * - * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.311, IHM 1.0, CARB draft. + * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.312, IHM 1.0, CARB draft. * * @author molstar/ciftools package */ diff --git a/src/mol-io/reader/cif/schema/mmcif.ts b/src/mol-io/reader/cif/schema/mmcif.ts index 10a092bb9de104cc6f6c8e2513fb7a8d344e3aa7..7fa520eee83bca9a2a66172f73a97d715e72a297 100644 --- a/src/mol-io/reader/cif/schema/mmcif.ts +++ b/src/mol-io/reader/cif/schema/mmcif.ts @@ -1,7 +1,7 @@ /** * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info. * - * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.311, IHM 1.0, CARB draft. + * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.312, IHM 1.0, CARB draft. * * @author molstar/ciftools package */ @@ -1549,6 +1549,85 @@ export const mmCIF_Schema = { */ program_version: str, }, + /** + * Data items in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES category list the + * residues within the entry that are not observed or have zero occupancy. + */ + pdbx_unobs_or_zero_occ_residues: { + /** + * The value of _pdbx_unobs_or_zero_occ_residues.id must uniquely identify + * each item in the PDBX_UNOBS_OR_ZERO_OCC_RESIDUES list. + * + * This is an integer serial number. + */ + id: int, + /** + * The value of polymer flag indicates whether the unobserved or + * zero occupancy residue is part of a polymer chain or not + */ + polymer_flag: Aliased<'Y' | 'N'>(str), + /** + * The value of occupancy flag indicates whether the residue + * is unobserved (= 1) or the coordinates have an occupancy of zero (=0) + */ + occupancy_flag: Aliased<'1' | '0'>(int), + /** + * Part of the identifier for the unobserved or zero occupancy residue. + * + * This data item is a pointer to _atom_site.pdbx_PDB_model_num in the + * ATOM_SITE category. + */ + PDB_model_num: int, + /** + * Part of the identifier for the unobserved or zero occupancy residue. + * + * This data item is a pointer to _atom_site.auth_asym_id in the + * ATOM_SITE category. + */ + auth_asym_id: str, + /** + * Part of the identifier for the unobserved or zero occupancy residue. + * + * This data item is a pointer to _atom_site.auth_comp_id in the + * ATOM_SITE category. + */ + auth_comp_id: str, + /** + * Part of the identifier for the unobserved or zero occupancy residue. + * + * This data item is a pointer to _atom_site.auth_seq_id in the + * ATOM_SITE category. + */ + auth_seq_id: str, + /** + * Part of the identifier for the unobserved or zero occupancy residue. + * + * This data item is a pointer to _atom_site.pdbx_PDB_ins_code in the + * ATOM_SITE category. + */ + PDB_ins_code: str, + /** + * Part of the identifier for the unobserved or zero occupancy residue. + * + * This data item is a pointer to _atom_site.label_asym_id in the + * ATOM_SITE category. + */ + label_asym_id: str, + /** + * Part of the identifier for the unobserved or zero occupancy residue. + * + * This data item is a pointer to _atom_site.label_comp_id in the + * ATOM_SITE category. + */ + label_comp_id: str, + /** + * Part of the identifier for the unobserved or zero occupancy residue. + * + * This data item is a pointer to _atom_site.label_seq_id in the + * ATOM_SITE category. + */ + label_seq_id: int, + }, /** * Data items in the PDBX_STRUCT_MOD_RESIDUE category list the * modified polymer components in the entry and provide some @@ -2079,10 +2158,10 @@ export const mmCIF_Schema = { pdbx_end_seq_num: int, }, /** - * Data items in the PDBX_ENTITY_DESCRIPTOR category provide + * Data items in the PDBX_ENTITY_BRANCH_DESCRIPTOR category provide * string descriptors of entity chemical structure. */ - pdbx_entity_descriptor: { + pdbx_entity_branch_descriptor: { /** * This data item is a pointer to _entity_poly.entity_id in the ENTITY * category.