From 3400c8e94ad6363071f52d17100546e3d06f3353 Mon Sep 17 00:00:00 2001
From: Alexander Rose <alexander.rose@weirdbyte.de>
Date: Sun, 12 Sep 2021 16:19:23 -0700
Subject: [PATCH] update coreCif dictionary
---
data/cif-field-names/cif-core-field-names.csv | 39 ++--
src/cli/cifschema/util/cif-dic.ts | 35 ++--
src/cli/cifschema/util/helper.ts | 4 +-
src/mol-io/reader/cif/schema/cif-core.ts | 188 +++++++-----------
.../structure/_spec/cif-core.spec.ts | 13 +-
src/mol-model-formats/structure/cif-core.ts | 25 ++-
6 files changed, 123 insertions(+), 181 deletions(-)
diff --git a/data/cif-field-names/cif-core-field-names.csv b/data/cif-field-names/cif-core-field-names.csv
index f935944d7..9425fc19f 100644
--- a/data/cif-field-names/cif-core-field-names.csv
+++ b/data/cif-field-names/cif-core-field-names.csv
@@ -2,11 +2,11 @@ audit.block_doi
database_code.depnum_ccdc_archive
database_code.depnum_ccdc_fiz
-database_code.ICSD
-database_code.MDF
-database_code.NBS
-database_code.CSD
-database_code.COD
+database_code.icsd
+database_code.mdf
+database_code.nbs
+database_code.csd
+database_code.cod
chemical.name_systematic
chemical.name_common
@@ -24,8 +24,8 @@ atom_type_scat.dispersion_imag
atom_type_scat.source
space_group.crystal_system
-space_group.name_H-M_full
-space_group.IT_number
+space_group.name_h-m_full
+space_group.it_number
space_group_symop.operation_xyz
cell.length_a
@@ -35,14 +35,14 @@ cell.angle_alpha
cell.angle_beta
cell.angle_gamma
cell.volume
-cell.formula_units_Z
+cell.formula_units_z
atom_site.label
atom_site.type_symbol
atom_site.fract_x
atom_site.fract_y
atom_site.fract_z
-atom_site.U_iso_or_equiv
+atom_site.u_iso_or_equiv
atom_site.adp_type
atom_site.occupancy
atom_site.calc_flag
@@ -52,20 +52,13 @@ atom_site.disorder_group
atom_site.site_symmetry_multiplicity
atom_site_aniso.label
-atom_site_aniso.U
-atom_site_aniso.U_11
-atom_site_aniso.U_22
-atom_site_aniso.U_33
-atom_site_aniso.U_23
-atom_site_aniso.U_13
-atom_site_aniso.U_12
-atom_site_aniso.U_su
-atom_site_aniso.U_11_su
-atom_site_aniso.U_22_su
-atom_site_aniso.U_33_su
-atom_site_aniso.U_23_su
-atom_site_aniso.U_13_su
-atom_site_aniso.U_12_su
+atom_site_aniso.u
+atom_site_aniso.u_11
+atom_site_aniso.u_22
+atom_site_aniso.u_33
+atom_site_aniso.u_23
+atom_site_aniso.u_13
+atom_site_aniso.u_12
geom_bond.atom_site_label_1
geom_bond.atom_site_label_2
diff --git a/src/cli/cifschema/util/cif-dic.ts b/src/cli/cifschema/util/cif-dic.ts
index 0498f47c1..8e1eadc14 100644
--- a/src/cli/cifschema/util/cif-dic.ts
+++ b/src/cli/cifschema/util/cif-dic.ts
@@ -81,7 +81,7 @@ export function getFieldType(type: string, description: string, values?: string[
case 'List(Real,Real)':
case 'List(Real,Real,Real,Real)':
case 'Date':
- case 'Datetime':
+ case 'DateTime':
case 'Tag':
case 'Implied':
return wrapContainer('str', ',', description, container);
@@ -234,29 +234,26 @@ const FORCE_INT_FIELDS = [
'_struct_sheet_range.end_auth_seq_id',
];
+/**
+ * Note that name and mapped name must share a prefix. This is not always the case in
+ * the cifCore dictionary, but for downstream code to work a container field with the
+ * same prefix as the member fields must be given here and in the field names filter
+ * list.
+ */
const FORCE_MATRIX_FIELDS_MAP: { [k: string]: string } = {
- 'atom_site_aniso.U_11': 'U',
- 'atom_site_aniso.U_22': 'U',
- 'atom_site_aniso.U_33': 'U',
- 'atom_site_aniso.U_23': 'U',
- 'atom_site_aniso.U_13': 'U',
- 'atom_site_aniso.U_12': 'U',
- 'atom_site_aniso.U_11_su': 'U_su',
- 'atom_site_aniso.U_22_su': 'U_su',
- 'atom_site_aniso.U_33_su': 'U_su',
- 'atom_site_aniso.U_23_su': 'U_su',
- 'atom_site_aniso.U_13_su': 'U_su',
- 'atom_site_aniso.U_12_su': 'U_su',
+ 'atom_site_aniso.u_11': 'u', // is matrix_u in the the dic
+ 'atom_site_aniso.u_22': 'u',
+ 'atom_site_aniso.u_33': 'u',
+ 'atom_site_aniso.u_23': 'u',
+ 'atom_site_aniso.u_13': 'u',
+ 'atom_site_aniso.u_12': 'u',
};
const FORCE_MATRIX_FIELDS = Object.keys(FORCE_MATRIX_FIELDS_MAP);
const EXTRA_ALIASES: Database['aliases'] = {
- 'atom_site_aniso.U': [
- 'atom_site_anisotrop_U'
- ],
- 'atom_site_aniso.U_su': [
- 'atom_site_aniso_U_esd',
- 'atom_site_anisotrop_U_esd',
+ 'atom_site_aniso.matrix_u': [
+ 'atom_site_anisotrop_U',
+ 'atom_site_aniso.U'
],
};
diff --git a/src/cli/cifschema/util/helper.ts b/src/cli/cifschema/util/helper.ts
index d7e9ab4d8..5da37cc68 100644
--- a/src/cli/cifschema/util/helper.ts
+++ b/src/cli/cifschema/util/helper.ts
@@ -10,8 +10,8 @@ export function parseImportGet(s: string): Import[] {
// [{'save':hi_ang_Fox_coeffs 'file':templ_attr.cif} {'save':hi_ang_Fox_c0 'file':templ_enum.cif}]
// [{"file":'templ_enum.cif' "save":'H_M_ref'}]
return s.trim().substring(2, s.length - 2).split(/}[ \n\t]*{/g).map(s => {
- const save = s.match(/('save'|"save"):([^ \t\n]+)/);
- const file = s.match(/('file'|"file"):([^ \t\n]+)/);
+ const save = s.match(/('save'|"save"):([^ \t\n{}]+)/);
+ const file = s.match(/('file'|"file"):([^ \t\n{}]+)/);
return {
save: save ? save[0].substr(7).replace(/['"]/g, '') : undefined,
file: file ? file[0].substr(7).replace(/['"]/g, '') : undefined
diff --git a/src/mol-io/reader/cif/schema/cif-core.ts b/src/mol-io/reader/cif/schema/cif-core.ts
index 711bcd0fd..63ec3b3fc 100644
--- a/src/mol-io/reader/cif/schema/cif-core.ts
+++ b/src/mol-io/reader/cif/schema/cif-core.ts
@@ -1,7 +1,7 @@
/**
* Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
- * Code-generated 'CifCore' schema file. Dictionary versions: CifCore 3.0.14.
+ * Code-generated 'CifCore' schema file. Dictionary versions: CifCore 3.1.0.
*
* @author molstar/ciftools package
*/
@@ -10,8 +10,8 @@ import { Database, Column } from '../../../../mol-data/db';
import Schema = Column.Schema;
-const int = Schema.int;
const float = Schema.float;
+const int = Schema.int;
const str = Schema.str;
const Matrix = Schema.Matrix;
@@ -21,16 +21,6 @@ export const CifCore_Schema = {
* the crystal unit cell and their measurement.
*/
cell: {
- /**
- * The number of the formula units in the unit cell as specified
- * by _chemical_formula.structural, _chemical_formula.moiety or
- * _chemical_formula.sum.
- */
- formula_units_Z: int,
- /**
- * Volume of the crystal unit cell.
- */
- volume: float,
/**
* The angle between the bounding cell axes.
*/
@@ -43,6 +33,12 @@ export const CifCore_Schema = {
* The angle between the bounding cell axes.
*/
angle_gamma: float,
+ /**
+ * The number of the formula units in the unit cell as specified
+ * by _chemical_formula.structural, _chemical_formula.moiety or
+ * _chemical_formula.sum.
+ */
+ formula_units_z: int,
/**
* The length of each cell axis.
*/
@@ -55,6 +51,10 @@ export const CifCore_Schema = {
* The length of each cell axis.
*/
length_c: float,
+ /**
+ * Volume of the crystal unit cell.
+ */
+ volume: float,
},
/**
* The CATEGORY of data items which describe the composition and
@@ -184,12 +184,12 @@ export const CifCore_Schema = {
crystal_system: str,
/**
* The number as assigned in International Tables for Crystallography
- * Vol A, specifying the proper affine class (i.e. the orientation
+ * Vol. A, specifying the proper affine class (i.e. the orientation
* preserving affine class) of space groups (crystallographic space
* group type) to which the space group belongs. This number defines
* the space group type but not the coordinate system expressed.
*/
- IT_number: int,
+ it_number: int,
/**
* The full international Hermann-Mauguin space-group symbol as
* defined in Section 2.2.3 and given as the second item of the
@@ -220,7 +220,7 @@ export const CifCore_Schema = {
* Space-group symmetry, edited by Th. Hahn, 5th ed.
* Dordrecht: Kluwer Academic Publishers.
*/
- 'name_H-M_full': str,
+ 'name_h-m_full': str,
},
/**
* The CATEGORY of data items used to describe symmetry equivalent sites
@@ -340,8 +340,8 @@ export const CifCore_Schema = {
/**
* The digital object identifier (DOI) registered to identify
* the data set publication represented by the current
- * datablock. This can be used as a unique identifier for
- * the datablock so long as the code used is a valid DOI
+ * data block. This can be used as a unique identifier for
+ * the data block so long as the code used is a valid DOI
* (i.e. begins with a valid publisher prefix assigned by a
* Registration Agency and a suffix guaranteed to be unique
* by the publisher) and has had its metadata deposited
@@ -354,8 +354,8 @@ export const CifCore_Schema = {
* structured extensible way. A DOI is an implementation
* of the Internet concepts of Uniform Resource Name and
* Universal Resource Locator managed according to the
- * specifications of the International DOI Foundation (see
- * http://www.doi.org).
+ * specifications of the International DOI Foundation
+ * (see http://www.doi.org).
*/
block_doi: str,
},
@@ -366,13 +366,13 @@ export const CifCore_Schema = {
*/
database_code: {
/**
- * Code assigned by Crystallography Open Database (COD).
+ * Code assigned by the Crystallography Open Database (COD).
*/
- COD: str,
+ cod: str,
/**
* Code assigned by the Cambridge Structural Database.
*/
- CSD: str,
+ csd: str,
/**
* Deposition numbers assigned by the Cambridge Crystallographic
* Data Centre (CCDC) to files containing structural information
@@ -388,15 +388,15 @@ export const CifCore_Schema = {
/**
* Code assigned by the Inorganic Crystal Structure Database.
*/
- ICSD: str,
+ icsd: str,
/**
* Code assigned in the Metals Data File.
*/
- MDF: str,
+ mdf: str,
/**
* Code assigned by the NBS (NIST) Crystal Data Database.
*/
- NBS: str,
+ nbs: str,
},
/**
* The CATEGORY of data items used to describe atom site information
@@ -511,7 +511,7 @@ export const CifCore_Schema = {
* a* = the reciprocal-space cell lengths
* Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
*/
- U_iso_or_equiv: float,
+ u_iso_or_equiv: float,
},
/**
* The CATEGORY of data items used to describe the anisotropic
@@ -537,7 +537,7 @@ export const CifCore_Schema = {
*
* The unique elements of the real symmetric matrix are entered by row.
*/
- U_11: float,
+ u_11: float,
/**
* These are the standard anisotropic atomic displacement
* components in angstroms squared which appear in the
@@ -550,21 +550,7 @@ export const CifCore_Schema = {
*
* The unique elements of the real symmetric matrix are entered by row.
*/
- U: Matrix(3, 3),
- /**
- * These are the standard uncertainty values (SU) for the standard
- * form of the Uij anisotropic atomic displacement components (see
- * _aniso_UIJ. Because these values are TYPE measurand, the su values
- * may in practice be auto generated as part of the Uij calculation.
- */
- U_11_su: float,
- /**
- * These are the standard uncertainty values (SU) for the standard
- * form of the Uij anisotropic atomic displacement components (see
- * _aniso_UIJ. Because these values are TYPE measurand, the su values
- * may in practice be auto generated as part of the Uij calculation.
- */
- U_su: Matrix(3, 3),
+ u: Matrix(3, 3),
/**
* These are the standard anisotropic atomic displacement
* components in angstroms squared which appear in the
@@ -577,14 +563,7 @@ export const CifCore_Schema = {
*
* The unique elements of the real symmetric matrix are entered by row.
*/
- U_12: float,
- /**
- * These are the standard uncertainty values (SU) for the standard
- * form of the Uij anisotropic atomic displacement components (see
- * _aniso_UIJ. Because these values are TYPE measurand, the su values
- * may in practice be auto generated as part of the Uij calculation.
- */
- U_12_su: float,
+ u_12: float,
/**
* These are the standard anisotropic atomic displacement
* components in angstroms squared which appear in the
@@ -597,14 +576,7 @@ export const CifCore_Schema = {
*
* The unique elements of the real symmetric matrix are entered by row.
*/
- U_13: float,
- /**
- * These are the standard uncertainty values (SU) for the standard
- * form of the Uij anisotropic atomic displacement components (see
- * _aniso_UIJ. Because these values are TYPE measurand, the su values
- * may in practice be auto generated as part of the Uij calculation.
- */
- U_13_su: float,
+ u_13: float,
/**
* These are the standard anisotropic atomic displacement
* components in angstroms squared which appear in the
@@ -617,14 +589,7 @@ export const CifCore_Schema = {
*
* The unique elements of the real symmetric matrix are entered by row.
*/
- U_22: float,
- /**
- * These are the standard uncertainty values (SU) for the standard
- * form of the Uij anisotropic atomic displacement components (see
- * _aniso_UIJ. Because these values are TYPE measurand, the su values
- * may in practice be auto generated as part of the Uij calculation.
- */
- U_22_su: float,
+ u_22: float,
/**
* These are the standard anisotropic atomic displacement
* components in angstroms squared which appear in the
@@ -637,14 +602,7 @@ export const CifCore_Schema = {
*
* The unique elements of the real symmetric matrix are entered by row.
*/
- U_23: float,
- /**
- * These are the standard uncertainty values (SU) for the standard
- * form of the Uij anisotropic atomic displacement components (see
- * _aniso_UIJ. Because these values are TYPE measurand, the su values
- * may in practice be auto generated as part of the Uij calculation.
- */
- U_23_su: float,
+ u_23: float,
/**
* These are the standard anisotropic atomic displacement
* components in angstroms squared which appear in the
@@ -657,14 +615,7 @@ export const CifCore_Schema = {
*
* The unique elements of the real symmetric matrix are entered by row.
*/
- U_33: float,
- /**
- * These are the standard uncertainty values (SU) for the standard
- * form of the Uij anisotropic atomic displacement components (see
- * _aniso_UIJ. Because these values are TYPE measurand, the su values
- * may in practice be auto generated as part of the Uij calculation.
- */
- U_33_su: float,
+ u_33: float,
},
/**
* The CATEGORY of data items used to describe atomic type information
@@ -710,17 +661,14 @@ export const CifCore_Schema = {
};
export const CifCore_Aliases = {
- 'atom_site_aniso.U': [
- 'atom_site_anisotrop_U',
- ],
- 'atom_site_aniso.U_su': [
- 'atom_site_aniso_U_esd',
- 'atom_site_anisotrop_U_esd',
+ 'cell.formula_units_z': [
+ 'cell_formula_units_Z',
],
- 'space_group.IT_number': [
+ 'space_group.it_number': [
+ 'space_group_IT_number',
'symmetry_Int_Tables_number',
],
- 'space_group.name_H-M_full': [
+ 'space_group.name_h-m_full': [
'symmetry_space_group_name_H-M',
],
'space_group_symop.operation_xyz': [
@@ -735,6 +683,21 @@ export const CifCore_Aliases = {
'geom_bond.distance': [
'geom_bond_dist',
],
+ 'database_code.cod': [
+ 'database_code_COD',
+ ],
+ 'database_code.csd': [
+ 'database_code_CSD',
+ ],
+ 'database_code.icsd': [
+ 'database_code_ICSD',
+ ],
+ 'database_code.mdf': [
+ 'database_code_MDF',
+ ],
+ 'database_code.nbs': [
+ 'database_code_NBS',
+ ],
'atom_site.adp_type': [
'atom_site_thermal_displace_type',
],
@@ -744,51 +707,36 @@ export const CifCore_Aliases = {
'atom_site.site_symmetry_multiplicity': [
'atom_site_symmetry_multiplicity',
],
+ 'atom_site.u_iso_or_equiv': [
+ 'atom_site_U_iso_or_equiv',
+ ],
'atom_site_aniso.label': [
'atom_site_anisotrop_id',
],
- 'atom_site_aniso.U_11': [
+ 'atom_site_aniso.u_11': [
+ 'atom_site_aniso_U_11',
'atom_site_anisotrop_U_11',
],
- 'atom_site_aniso.U_11_su': [
- 'atom_site_aniso_U_11_esd',
- 'atom_site_anisotrop_U_11_esd',
- ],
- 'atom_site_aniso.U_12': [
+ 'atom_site_aniso.u_12': [
+ 'atom_site_aniso_U_12',
'atom_site_anisotrop_U_12',
],
- 'atom_site_aniso.U_12_su': [
- 'atom_site_aniso_U_12_esd',
- 'atom_site_anisotrop_U_12_esd',
- ],
- 'atom_site_aniso.U_13': [
+ 'atom_site_aniso.u_13': [
+ 'atom_site_aniso_U_13',
'atom_site_anisotrop_U_13',
],
- 'atom_site_aniso.U_13_su': [
- 'atom_site_aniso_U_13_esd',
- 'atom_site_anisotrop_U_13_esd',
- ],
- 'atom_site_aniso.U_22': [
+ 'atom_site_aniso.u_22': [
+ 'atom_site_aniso_U_22',
'atom_site_anisotrop_U_22',
],
- 'atom_site_aniso.U_22_su': [
- 'atom_site_aniso_U_22_esd',
- 'atom_site_anisotrop_U_22_esd',
- ],
- 'atom_site_aniso.U_23': [
+ 'atom_site_aniso.u_23': [
+ 'atom_site_aniso_U_23',
'atom_site_anisotrop_U_23',
],
- 'atom_site_aniso.U_23_su': [
- 'atom_site_aniso_U_23_esd',
- 'atom_site_anisotrop_U_23_esd',
- ],
- 'atom_site_aniso.U_33': [
+ 'atom_site_aniso.u_33': [
+ 'atom_site_aniso_U_33',
'atom_site_anisotrop_U_33',
],
- 'atom_site_aniso.U_33_su': [
- 'atom_site_aniso_U_33_esd',
- 'atom_site_anisotrop_U_33_esd',
- ],
};
export type CifCore_Schema = typeof CifCore_Schema;
diff --git a/src/mol-model-formats/structure/_spec/cif-core.spec.ts b/src/mol-model-formats/structure/_spec/cif-core.spec.ts
index 559faac64..373ed08d3 100644
--- a/src/mol-model-formats/structure/_spec/cif-core.spec.ts
+++ b/src/mol-model-formats/structure/_spec/cif-core.spec.ts
@@ -1,5 +1,5 @@
/**
- * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2021 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
@@ -32,6 +32,9 @@ N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
+_symmetry_cell_setting Triclinic
+_symmetry_space_group_name_H-M P-1
+
_cell_length_a 11.0829(8)
_cell_length_b 14.6829(10)
_cell_length_c 16.8532(17)
@@ -82,7 +85,8 @@ describe('cif-core read', () => {
const block = cifFile.blocks[0];
expect(block.getField('cell_length_a')!.float(0)).toBe(11.0829);
- expect.assertions(1);
+ expect(block.getField('symmetry_space_group_name_H-M')!.str(0)).toBe('P-1');
+ expect.assertions(2);
});
it('schema', async () => {
@@ -93,7 +97,8 @@ describe('cif-core read', () => {
const cifCore = CIF.schema.cifCore(block);
expect(cifCore.cell.length_a.value(0)).toBe(11.0829);
- expect(cifCore.atom_site_aniso.U.value(0)).toEqual(new Float64Array([ 0.0425, 0, 0, 0.00089, 0.0423, 0, 0.01515, 0.00066, 0.0375 ]));
- expect.assertions(2);
+ expect(cifCore.space_group['name_h-m_full'].value(0)).toBe('P-1');
+ expect(cifCore.atom_site_aniso.u.value(0)).toEqual(new Float64Array([ 0.0425, 0, 0, 0.00089, 0.0423, 0, 0.01515, 0.00066, 0.0375 ]));
+ expect.assertions(3);
});
});
\ No newline at end of file
diff --git a/src/mol-model-formats/structure/cif-core.ts b/src/mol-model-formats/structure/cif-core.ts
index 75af4d45f..5afdb6d9e 100644
--- a/src/mol-model-formats/structure/cif-core.ts
+++ b/src/mol-model-formats/structure/cif-core.ts
@@ -25,10 +25,10 @@ import { Trajectory } from '../../mol-model/structure';
import { cantorPairing } from '../../mol-data/util';
function getSpacegroupNameOrNumber(space_group: CifCore_Database['space_group']) {
- const groupNumber = space_group.IT_number.value(0);
- const groupName = space_group['name_H-M_full'].value(0);
- if (!space_group.IT_number.isDefined) return groupName;
- if (!space_group['name_H-M_full'].isDefined) return groupNumber;
+ const groupNumber = space_group.it_number.value(0);
+ const groupName = space_group['name_h-m_full'].value(0).replace('-', ' ');
+ if (!space_group.it_number.isDefined) return groupName;
+ if (!space_group['name_h-m_full'].isDefined) return groupNumber;
return groupNumber;
}
@@ -129,7 +129,7 @@ async function getModels(db: CifCore_Database, format: CifCoreFormat, ctx: Runti
pdbx_formal_charge: formalCharge,
pdbx_PDB_model_num: Column.ofConst(1, atomCount, Column.Schema.int),
- B_iso_or_equiv: db.atom_site.U_iso_or_equiv,
+ B_iso_or_equiv: db.atom_site.u_iso_or_equiv,
}, atomCount);
const name = (
@@ -231,15 +231,14 @@ function atomSiteAnisotropFromCifCore(model: Model) {
if (!CifCoreFormat.is(model.sourceData)) return;
const { atom_site, atom_site_aniso } = model.sourceData.data.db;
const data = Table.ofPartialColumns(AtomSiteAnisotrop.Schema, {
- U: atom_site_aniso.U,
- U_esd: atom_site_aniso.U_su
+ U: atom_site_aniso.u,
}, atom_site_aniso._rowCount);
const elementToAnsiotrop = AtomSiteAnisotrop.getElementToAnsiotropFromLabel(atom_site.label, atom_site_aniso.label);
return { data, elementToAnsiotrop };
}
function atomSiteAnisotropApplicableCifCore(model: Model) {
if (!CifCoreFormat.is(model.sourceData)) return false;
- return model.sourceData.data.db.atom_site_aniso.U.isDefined;
+ return model.sourceData.data.db.atom_site_aniso.u.isDefined;
}
AtomSiteAnisotrop.Provider.formatRegistry.add('cifCore', atomSiteAnisotropFromCifCore, atomSiteAnisotropApplicableCifCore);
@@ -261,11 +260,11 @@ namespace CifCoreFormat {
const name = (
db.database_code.depnum_ccdc_archive.value(0) ||
db.database_code.depnum_ccdc_fiz.value(0) ||
- db.database_code.ICSD.value(0) ||
- db.database_code.MDF.value(0) ||
- db.database_code.NBS.value(0) ||
- db.database_code.CSD.value(0) ||
- db.database_code.COD.value(0) ||
+ db.database_code.icsd.value(0) ||
+ db.database_code.mdf.value(0) ||
+ db.database_code.nbs.value(0) ||
+ db.database_code.csd.value(0) ||
+ db.database_code.cod.value(0) ||
db._name
);
--
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