diff --git a/src/mol-io/reader/cif/schema/bird.ts b/src/mol-io/reader/cif/schema/bird.ts index ed259793046073c328c886be6c57a1b327c7563b..b0b53922ab11e604b54019230d43d6137e2337eb 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 5.313, IHM 1.01, CARB draft. + * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.314, IHM 1.01, 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 dc3b3f5acf3ffe589eb162a8a09baa3ede6d2599..019914cf9eef6f073d1333208a647b1ef5285a52 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 5.313, IHM 1.01, CARB draft. + * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.314, IHM 1.01, 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 9f3e6626305d4305b0f94504be3160689de37f4f..e80fef22bb97cfb72d6aae02d8a30f81e8e1a576 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 5.313, IHM 1.01, CARB draft. + * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.314, IHM 1.01, CARB draft. * * @author molstar/ciftools package */ @@ -213,6 +213,89 @@ export const mmCIF_Schema = { */ ihm_model_id: int, }, + /** + * Data items in the ATOM_SITE_ANISOTROP category record details + * about anisotropic displacement parameters. + * If the ATOM_SITE_ANISOTROP category is used for storing these + * data, the corresponding ATOM_SITE data items are not used. + */ + atom_site_anisotrop: { + /** + * This data item is a pointer to _atom_site.id in the ATOM_SITE + * category. + */ + id: int, + /** + * This data item is a pointer to _atom_type.symbol in the + * ATOM_TYPE category. + */ + type_symbol: str, + /** + * The elements of the standard anisotropic atomic + * displacement matrix U, which appears in the structure-factor + * term as: + * + * T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} + * + * h = the Miller indices + * a* = the reciprocal space cell lengths + * + * These matrix elements may appear with atomic coordinates + * in the ATOM_SITE category, or they may appear in the separate + * ATOM_SITE_ANISOTROP category, but they may not appear in both + * places. Similarly, anisotropic displacements may appear as + * either B's or U's, but not as both. + * + * The unique elements of the real symmetric matrix are + * entered by row. + */ + U: Matrix(3, 3), + /** + * The standard uncertainty (estimated standard deviation) + * of _atom_site_anisotrop.U. + */ + U_esd: Matrix(3, 3), + /** + * Pointer to _atom_site.auth_seq_id + */ + pdbx_auth_seq_id: str, + /** + * Pointer to _atom_site.auth_asym_id + */ + pdbx_auth_asym_id: str, + /** + * Pointer to _atom_site.auth_atom_id + */ + pdbx_auth_atom_id: str, + /** + * Pointer to _atom_site.auth_comp_id + */ + pdbx_auth_comp_id: str, + /** + * Pointer to _atom_site.label_seq_id + */ + pdbx_label_seq_id: int, + /** + * Pointer to _atom_site.label_alt_id. + */ + pdbx_label_alt_id: str, + /** + * Pointer to _atom_site.label_asym_id + */ + pdbx_label_asym_id: str, + /** + * Pointer to _atom_site.label_atom_id + */ + pdbx_label_atom_id: str, + /** + * Pointer to _atom_site.label_comp_id + */ + pdbx_label_comp_id: str, + /** + * Pointer to _atom_site.pdbx_PDB_ins_code + */ + pdbx_PDB_ins_code: str, + }, /** * Data items in the ATOM_SITES category record details about * the crystallographic cell and cell transformations, which are