molstar
Version:
A comprehensive macromolecular library.
62 lines (61 loc) • 2.53 kB
JavaScript
;
/**
* Copyright (c) 2017-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
*/
Object.defineProperty(exports, "__esModule", { value: true });
exports.Symmetry = exports.Assembly = void 0;
const util_1 = require("../../../../mol-data/util");
const geometry_1 = require("../../../../mol-math/geometry");
const symmetry_1 = require("../../../../mol-model-formats/structure/property/symmetry");
const misc_1 = require("../../../../mol-math/misc");
class Assembly {
get operatorGroups() {
if (this._operators)
return this._operators;
this._operators = this.operatorsProvider();
return this._operators;
}
constructor(id, details, operatorsProvider) {
this.operatorsProvider = operatorsProvider;
this.id = id;
this.details = details;
}
}
exports.Assembly = Assembly;
(function (Assembly) {
function create(id, details, operatorsProvider) {
return new Assembly(id, details, operatorsProvider);
}
Assembly.create = create;
})(Assembly || (exports.Assembly = Assembly = {}));
var Symmetry;
(function (Symmetry) {
Symmetry.Default = { assemblies: [], spacegroup: geometry_1.Spacegroup.ZeroP1, isNonStandardCrystalFrame: false };
function findAssembly(model, id) {
const _id = id.toLocaleLowerCase();
const symmetry = symmetry_1.ModelSymmetry.Provider.get(model);
return symmetry ? (0, util_1.arrayFind)(symmetry.assemblies, a => a.id.toLowerCase() === _id) : undefined;
}
Symmetry.findAssembly = findAssembly;
function getUnitcellLabel(symmetry) {
const { cell, name, num } = symmetry.spacegroup;
const { size, anglesInRadians } = cell;
const a = size[0].toFixed(2);
const b = size[1].toFixed(2);
const c = size[2].toFixed(2);
const alpha = (0, misc_1.radToDeg)(anglesInRadians[0]).toFixed(2);
const beta = (0, misc_1.radToDeg)(anglesInRadians[1]).toFixed(2);
const gamma = (0, misc_1.radToDeg)(anglesInRadians[2]).toFixed(2);
const label = [];
// name
label.push(`Unit Cell <b>${name}</b> #${num}`);
// sizes
label.push(`${a}\u00D7${b}\u00D7${c} \u212B`);
// angles
label.push(`\u03b1=${alpha}\u00B0 \u03b2=${beta}\u00B0 \u03b3=${gamma}\u00B0`);
return label.join(' | ');
}
Symmetry.getUnitcellLabel = getUnitcellLabel;
})(Symmetry || (exports.Symmetry = Symmetry = {}));