/** * Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info. * * @author Alexander Rose */ import { Table } from '../../../mol-data/db'; import { Model, CustomPropertyDescriptor } from '../../../mol-model/structure'; import { mmCIF_Schema } from '../../../mol-io/reader/cif/schema/mmcif'; import { CifWriter } from '../../../mol-io/writer/cif'; import { FormatPropertyProvider } from '../common/property'; export { AtomSiteAnisotrop } type Anisotrop = Table interface AtomSiteAnisotrop { data: Anisotrop /** maps atom_site-index to atom_site_anisotrop-index */ elementToAnsiotrop: Int32Array } namespace AtomSiteAnisotrop { export const Descriptor: CustomPropertyDescriptor = { name: 'atom_site_anisotrop', cifExport: { prefix: '', categories: [{ name: 'atom_site_anisotrop', instance(ctx) { const p = Provider.get(ctx.firstModel); if (!p) return CifWriter.Category.Empty; // TODO filter to write only data for elements that exist in model return CifWriter.Category.ofTable(p.data); } }] } }; export const Provider = FormatPropertyProvider.create(Descriptor) export function getElementToAnsiotrop(model: Model, data: Anisotrop) { const { atomId } = model.atomicConformation const atomIdToElement = new Int32Array(atomId.rowCount) atomIdToElement.fill(-1) for (let i = 0, il = atomId.rowCount; i < il; i++) { atomIdToElement[atomId.value(i)] = i } const { id } = data const elementToAnsiotrop = new Int32Array(atomId.rowCount) elementToAnsiotrop.fill(-1) for (let i = 0, il = id.rowCount; i < il; ++i) { const ei = atomIdToElement[id.value(i)] if (ei !== -1) elementToAnsiotrop[ei] = i } return elementToAnsiotrop } }