molstar
Version:
A comprehensive macromolecular library.
56 lines (55 loc) • 2.55 kB
JavaScript
/**
* Copyright (c) 2017-2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
*/
import { Column } from '../../../../mol-data/db';
import { CifWriter } from '../../../../mol-io/writer/cif';
import { getModelMmCifCategory, getUniqueResidueNamesFromStructures } from './utils';
var CifCategory = CifWriter.Category;
export const _chem_comp = {
name: 'chem_comp',
instance({ firstModel, structures, cache }) {
const chem_comp = getModelMmCifCategory(structures[0].model, 'chem_comp');
if (!chem_comp)
return CifCategory.Empty;
const { id } = chem_comp;
const names = cache.uniqueResidueNames || (cache.uniqueResidueNames = getUniqueResidueNamesFromStructures(structures));
const indices = Column.indicesOf(id, id => names.has(id));
return CifCategory.ofTable(chem_comp, indices);
}
};
export const _chem_comp_bond = {
name: 'chem_comp_bond',
instance({ firstModel, structures, cache }) {
const chem_comp_bond = getModelMmCifCategory(structures[0].model, 'chem_comp_bond');
if (!chem_comp_bond)
return CifCategory.Empty;
const { comp_id } = chem_comp_bond;
const names = cache.uniqueResidueNames || (cache.uniqueResidueNames = getUniqueResidueNamesFromStructures(structures));
const indices = Column.indicesOf(comp_id, id => names.has(id));
return CifCategory.ofTable(chem_comp_bond, indices);
}
};
export const _pdbx_chem_comp_identifier = {
name: 'pdbx_chem_comp_identifier',
instance({ firstModel, structures, cache }) {
const pdbx_chem_comp_identifier = getModelMmCifCategory(firstModel, 'pdbx_chem_comp_identifier');
if (!pdbx_chem_comp_identifier)
return CifCategory.Empty;
const { comp_id } = pdbx_chem_comp_identifier;
const names = cache.uniqueResidueNames || (cache.uniqueResidueNames = getUniqueResidueNamesFromStructures(structures));
const indices = Column.indicesOf(comp_id, id => names.has(id));
return CifCategory.ofTable(pdbx_chem_comp_identifier, indices);
}
};
export const _pdbx_nonpoly_scheme = {
name: 'pdbx_nonpoly_scheme',
instance({ firstModel, structures, cache }) {
const pdbx_nonpoly_scheme = getModelMmCifCategory(firstModel, 'pdbx_nonpoly_scheme');
if (!pdbx_nonpoly_scheme)
return CifCategory.Empty;
// TODO: filter?
return CifCategory.ofTable(pdbx_nonpoly_scheme);
}
};