molstar
Version:
A comprehensive macromolecular library.
81 lines (80 loc) • 3.22 kB
JavaScript
;
/**
* Copyright (c) 2023 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.mergeUnits = mergeUnits;
exports.partitionUnits = partitionUnits;
const int_1 = require("../../../mol-data/int");
const geometry_1 = require("../../../mol-math/geometry");
const linear_algebra_1 = require("../../../mol-math/linear-algebra");
const structure_1 = require("../../../mol-model/structure");
function mergeUnits(units, id) {
const u = units[0];
let start = -1, end = -1;
let elements = int_1.SortedArray.Empty;
for (let i = 0, il = units.length; i < il; ++i) {
const e = units[i].elements;
if (int_1.SortedArray.isRange(e)) {
if (end !== -1 && e[0] === end + 1) {
// extend range
end = e[e.length - 1];
}
else {
if (end !== -1) {
// pending range
elements = int_1.SortedArray.union(elements, int_1.SortedArray.ofRange(start, end));
}
// new range
start = e[0];
end = e[e.length - 1];
}
}
else {
if (end !== -1) {
// pending range
elements = int_1.SortedArray.union(elements, int_1.SortedArray.ofRange(start, end));
start = -1, end = -1;
}
elements = int_1.SortedArray.union(elements, e);
}
}
if (end !== -1) {
// pending range
elements = int_1.SortedArray.union(elements, int_1.SortedArray.ofRange(start, end));
}
return structure_1.Unit.create(id, id, 0, u.traits | structure_1.Unit.Trait.MultiChain, u.kind, u.model, u.conformation.operator, elements);
}
function partitionUnits(units, cellSize) {
const unitCount = units.length;
const mergedUnits = [];
const box = geometry_1.Box3D.setEmpty((0, geometry_1.Box3D)());
const x = new Float32Array(unitCount);
const y = new Float32Array(unitCount);
const z = new Float32Array(unitCount);
const indices = int_1.OrderedSet.ofBounds(0, unitCount);
for (let i = 0, il = unitCount; i < il; ++i) {
const v = units[i].boundary.sphere.center;
x[i] = v[0];
y[i] = v[1];
z[i] = v[2];
geometry_1.Box3D.add(box, v);
}
geometry_1.Box3D.expand(box, box, linear_algebra_1.Vec3.create(1, 1, 1));
const positionData = { x, y, z, indices };
const boundary = { box, sphere: geometry_1.Sphere3D.fromBox3D((0, geometry_1.Sphere3D)(), box) };
const lookup = (0, geometry_1.GridLookup3D)(positionData, boundary, linear_algebra_1.Vec3.create(cellSize, cellSize, cellSize));
const { array, offset, count } = lookup.buckets;
for (let i = 0, il = offset.length; i < il; ++i) {
const start = offset[i];
const size = count[i];
const cellUnits = [];
for (let j = start, jl = start + size; j < jl; ++j) {
cellUnits.push(units[array[j]]);
}
mergedUnits.push(mergeUnits(cellUnits, i));
}
return mergedUnits;
}