molstar
Version:
A comprehensive macromolecular library.
74 lines (73 loc) • 3.75 kB
JavaScript
;
/**
* Copyright (c) 2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Adam Midlik <midlik@gmail.com>
*/
Object.defineProperty(exports, "__esModule", { value: true });
exports.textPropsForSelection = textPropsForSelection;
const boundary_helper_1 = require("../../../mol-math/geometry/boundary-helper");
const linear_algebra_1 = require("../../../mol-math/linear-algebra");
const structure_1 = require("../../../mol-model/structure");
const array_1 = require("../../../mol-util/array");
const atom_ranges_1 = require("./atom-ranges");
const indexing_1 = require("./indexing");
const selections_1 = require("./selections");
const tmpVec = (0, linear_algebra_1.Vec3)();
const tmpArray = [];
const boundaryHelper = new boundary_helper_1.BoundaryHelper('98');
const outAtoms = [];
const outFirstAtomIndex = {};
/** Return `TextProps` (position, size, etc.) for a text that is to be bound to a substructure of `structure` defined by union of `rows`.
* Derives `center` and `depth` from the boundary sphere of the substructure, `scale` from the number of heavy atoms in the substructure. */
function textPropsForSelection(structure, sizeFunction, rows, onlyInModel) {
var _a;
var _b;
const loc = structure_1.StructureElement.Location.create(structure);
const { units } = structure;
const { type_symbol } = structure_1.StructureProperties.atom;
tmpArray.length = 0;
let includedAtoms = 0;
let includedHeavyAtoms = 0;
let group = undefined;
let atomSize = undefined;
const rangesByModel = {};
for (let iUnit = 0, nUnits = units.length; iUnit < nUnits; iUnit++) {
const unit = units[iUnit];
if (onlyInModel && unit.model.id !== onlyInModel.id)
continue;
const ranges = (_a = rangesByModel[_b = unit.model.id]) !== null && _a !== void 0 ? _a : (rangesByModel[_b] = (0, selections_1.getAtomRangesForRows)(unit.model, rows, indexing_1.IndicesAndSortings.get(unit.model)));
loc.unit = unit;
atom_ranges_1.AtomRanges.selectAtomsInRanges(unit.elements, ranges, outAtoms, outFirstAtomIndex);
for (const atom of outAtoms) {
loc.element = atom;
unit.conformation.position(atom, tmpVec);
(0, array_1.arrayExtend)(tmpArray, tmpVec);
group !== null && group !== void 0 ? group : (group = structure.serialMapping.cumulativeUnitElementCount[iUnit] + outFirstAtomIndex.value);
atomSize !== null && atomSize !== void 0 ? atomSize : (atomSize = sizeFunction(loc));
includedAtoms++;
if (type_symbol(loc) !== 'H')
includedHeavyAtoms++;
}
}
if (includedAtoms > 0) {
const { center, radius } = (includedAtoms > 1) ? boundarySphere(tmpArray) : { center: linear_algebra_1.Vec3.fromArray((0, linear_algebra_1.Vec3)(), tmpArray, 0), radius: 1.1 * atomSize };
const scale = (includedHeavyAtoms || includedAtoms) ** (1 / 3);
return { center, depth: radius, scale, group: group };
}
}
/** Calculate the boundary sphere for a set of points given by their flattened coordinates (`flatCoords.slice(0,3)` is the first point etc.) */
function boundarySphere(flatCoords) {
const length = flatCoords.length;
boundaryHelper.reset();
for (let offset = 0; offset < length; offset += 3) {
linear_algebra_1.Vec3.fromArray(tmpVec, flatCoords, offset);
boundaryHelper.includePosition(tmpVec);
}
boundaryHelper.finishedIncludeStep();
for (let offset = 0; offset < length; offset += 3) {
linear_algebra_1.Vec3.fromArray(tmpVec, flatCoords, offset);
boundaryHelper.radiusPosition(tmpVec);
}
return boundaryHelper.getSphere();
}