molstar
Version:
A comprehensive macromolecular library.
53 lines (52 loc) • 2.58 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.computeUnitMolecularSurface = void 0;
var tslib_1 = require("tslib");
var mol_task_1 = require("../../../../mol-task");
var common_1 = require("./common");
var molecular_surface_1 = require("../../../../mol-math/geometry/molecular-surface");
var int_1 = require("../../../../mol-data/int");
function getPositionDataAndMaxRadius(structure, unit, sizeTheme, props) {
var probeRadius = props.probeRadius;
var _a = (0, common_1.getUnitConformationAndRadius)(structure, unit, sizeTheme, props), position = _a.position, boundary = _a.boundary, radius = _a.radius;
var indices = position.indices;
var n = int_1.OrderedSet.size(indices);
var radii = new Float32Array(int_1.OrderedSet.end(indices));
var maxRadius = 0;
for (var i = 0; i < n; ++i) {
var j = int_1.OrderedSet.getAt(indices, i);
var r = radius(j);
if (maxRadius < r)
maxRadius = r;
radii[j] = r + probeRadius;
}
return { position: tslib_1.__assign(tslib_1.__assign({}, position), { radius: radii }), boundary: boundary, maxRadius: maxRadius };
}
function computeUnitMolecularSurface(structure, unit, sizeTheme, props) {
var _this = this;
var box = unit.lookup3d.boundary.box;
var p = (0, common_1.ensureReasonableResolution)(box, props);
var _a = getPositionDataAndMaxRadius(structure, unit, sizeTheme, p), position = _a.position, boundary = _a.boundary, maxRadius = _a.maxRadius;
return mol_task_1.Task.create('Molecular Surface', function (ctx) { return tslib_1.__awaiter(_this, void 0, void 0, function () {
return tslib_1.__generator(this, function (_a) {
switch (_a.label) {
case 0: return [4 /*yield*/, MolecularSurface(ctx, position, boundary, maxRadius, box, p)];
case 1: return [2 /*return*/, _a.sent()];
}
});
}); });
}
exports.computeUnitMolecularSurface = computeUnitMolecularSurface;
//
function MolecularSurface(ctx, position, boundary, maxRadius, box, props) {
return tslib_1.__awaiter(this, void 0, void 0, function () {
return tslib_1.__generator(this, function (_a) {
return [2 /*return*/, (0, molecular_surface_1.calcMolecularSurface)(ctx, position, boundary, maxRadius, box, props)];
});
});
}