molstar
Version:
A comprehensive macromolecular library.
71 lines (70 loc) • 3.11 kB
JavaScript
;
/**
* Copyright (c) 2019-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
Object.defineProperty(exports, "__esModule", { value: true });
exports.AtomSiteAnisotrop = void 0;
const mmcif_1 = require("../../../mol-io/reader/cif/schema/mmcif");
const cif_1 = require("../../../mol-io/writer/cif");
const property_1 = require("../common/property");
const mmcif_2 = require("../mmcif");
const Anisotrop = {
U: mmcif_1.mmCIF_Schema.atom_site_anisotrop.U,
U_esd: mmcif_1.mmCIF_Schema.atom_site_anisotrop.U_esd
};
var AtomSiteAnisotrop;
(function (AtomSiteAnisotrop) {
AtomSiteAnisotrop.Schema = Anisotrop;
AtomSiteAnisotrop.Descriptor = {
name: 'atom_site_anisotrop',
cifExport: {
prefix: '',
categories: [{
name: 'atom_site_anisotrop',
instance(ctx) {
const p = AtomSiteAnisotrop.Provider.get(ctx.firstModel);
if (!p)
return cif_1.CifWriter.Category.Empty;
if (!mmcif_2.MmcifFormat.is(ctx.firstModel.sourceData))
return cif_1.CifWriter.Category.Empty;
// TODO filter to write only data for elements that exist in model
return cif_1.CifWriter.Category.ofTable(ctx.firstModel.sourceData.data.db.atom_site_anisotrop);
}
}]
}
};
AtomSiteAnisotrop.Provider = property_1.FormatPropertyProvider.create(AtomSiteAnisotrop.Descriptor);
function getElementToAnsiotrop(atomId, ansioId) {
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 elementToAnsiotrop = new Int32Array(atomId.rowCount);
elementToAnsiotrop.fill(-1);
for (let i = 0, il = ansioId.rowCount; i < il; ++i) {
const ei = atomIdToElement[ansioId.value(i)];
if (ei !== -1)
elementToAnsiotrop[ei] = i;
}
return elementToAnsiotrop;
}
AtomSiteAnisotrop.getElementToAnsiotrop = getElementToAnsiotrop;
function getElementToAnsiotropFromLabel(atomLabel, ansioLabel) {
const atomLabelToElement = {};
for (let i = 0, il = atomLabel.rowCount; i < il; i++) {
atomLabelToElement[atomLabel.value(i)] = i;
}
const elementToAnsiotrop = new Int32Array(atomLabel.rowCount);
elementToAnsiotrop.fill(-1);
for (let i = 0, il = ansioLabel.rowCount; i < il; ++i) {
const ei = atomLabelToElement[ansioLabel.value(i)];
if (ei !== undefined)
elementToAnsiotrop[ei] = i;
}
return elementToAnsiotrop;
}
AtomSiteAnisotrop.getElementToAnsiotropFromLabel = getElementToAnsiotropFromLabel;
})(AtomSiteAnisotrop || (exports.AtomSiteAnisotrop = AtomSiteAnisotrop = {}));