molstar
Version:
A comprehensive macromolecular library.
71 lines • 2.7 kB
JavaScript
;
/**
* Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
*/
Object.defineProperty(exports, "__esModule", { value: true });
var tslib_1 = require("tslib");
var parser_1 = require("../dcd/parser");
function createDcdData() {
var data = new Uint8Array(4 * 128);
var dv = new DataView(data.buffer);
// set little endian
dv.setInt32(0, 84);
// set format string
dv.setUint8(4, 'D'.charCodeAt(0));
dv.setUint8(5, 'R'.charCodeAt(0));
dv.setUint8(6, 'O'.charCodeAt(0));
dv.setUint8(7, 'C'.charCodeAt(0));
dv.setInt32(8, 1); // NSET
// header end
dv.setInt32(22 * 4, 84);
// title
var titleEnd = 164;
var titleStart = 23 * 4 + 1;
dv.setInt32(23 * 4, titleEnd);
dv.setInt32(titleStart + titleEnd + 4 - 1, titleEnd);
// atoms
var atomStart = 23 * 4 + titleEnd + 8;
dv.setInt32(atomStart, 4);
dv.setInt32(atomStart + 4, 1); // one atom
dv.setInt32(atomStart + 8, 4);
// coords
var coordsStart = atomStart + 12;
dv.setInt32(coordsStart, 4);
dv.setFloat32(coordsStart + 4, 0.1);
dv.setInt32(coordsStart + 8, 4);
dv.setInt32(coordsStart + 12, 4);
dv.setFloat32(coordsStart + 16, 0.2);
dv.setInt32(coordsStart + 20, 4);
dv.setInt32(coordsStart + 24, 4);
dv.setFloat32(coordsStart + 28, 0.3);
dv.setInt32(coordsStart + 32, 4);
return data;
}
describe('dcd reader', function () {
it('basic', function () { return (0, tslib_1.__awaiter)(void 0, void 0, void 0, function () {
var data, parsed, dcdFile, header, frames;
return (0, tslib_1.__generator)(this, function (_a) {
switch (_a.label) {
case 0:
data = createDcdData();
return [4 /*yield*/, (0, parser_1.parseDcd)(data).run()];
case 1:
parsed = _a.sent();
if (parsed.isError) {
throw new Error(parsed.message);
}
dcdFile = parsed.result;
header = dcdFile.header, frames = dcdFile.frames;
expect(header.NSET).toBe(1);
expect(header.NATOM).toBe(1);
expect(frames[0].x[0]).toBeCloseTo(0.1, 0.0001);
expect(frames[0].y[0]).toBeCloseTo(0.2, 0.0001);
expect(frames[0].z[0]).toBeCloseTo(0.3, 0.0001);
return [2 /*return*/];
}
});
}); });
});
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