molstar
Version:
A comprehensive macromolecular library.
52 lines • 7.74 kB
JavaScript
"use strict";
/**
* 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("../psf/parser");
var psfString = "PSF CMAP CHEQ\n\n 2 !NTITLE\n* BETA HARPIN IN IMPLICIT SOLVENT\n* DATE: 11/22/10 16:54: 9 CREATED BY USER: aokur\n\n 42 !NATOM\n 1 ALA3 1 ALA CAY 24 -0.270000 12.0110 0 0.00000 -0.301140E-02\n 2 ALA3 1 ALA HY1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 3 ALA3 1 ALA HY2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 4 ALA3 1 ALA HY3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 5 ALA3 1 ALA CY 20 0.510000 12.0110 0 0.00000 -0.301140E-02\n 6 ALA3 1 ALA OY 70 -0.510000 15.9990 0 0.00000 -0.301140E-02\n 7 ALA3 1 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02\n 8 ALA3 1 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02\n 9 ALA3 1 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02\n 10 ALA3 1 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 11 ALA3 1 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02\n 12 ALA3 1 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 13 ALA3 1 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 14 ALA3 1 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 15 ALA3 1 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02\n 16 ALA3 1 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02\n 17 ALA3 2 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02\n 18 ALA3 2 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02\n 19 ALA3 2 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02\n 20 ALA3 2 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 21 ALA3 2 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02\n 22 ALA3 2 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 23 ALA3 2 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 24 ALA3 2 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 25 ALA3 2 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02\n 26 ALA3 2 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02\n 27 ALA3 3 ALA N 54 -0.470000 14.0070 0 0.00000 -0.301140E-02\n 28 ALA3 3 ALA HN 1 0.310000 1.00800 0 0.00000 -0.301140E-02\n 29 ALA3 3 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02\n 30 ALA3 3 ALA HA 6 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 31 ALA3 3 ALA CB 24 -0.270000 12.0110 0 0.00000 -0.301140E-02\n 32 ALA3 3 ALA HB1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 33 ALA3 3 ALA HB2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 34 ALA3 3 ALA HB3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 35 ALA3 3 ALA C 20 0.510000 12.0110 0 0.00000 -0.301140E-02\n 36 ALA3 3 ALA O 70 -0.510000 15.9990 0 0.00000 -0.301140E-02\n 37 ALA3 3 ALA NT 54 -0.470000 14.0070 0 0.00000 -0.301140E-02\n 38 ALA3 3 ALA HNT 1 0.310000 1.00800 0 0.00000 -0.301140E-02\n 39 ALA3 3 ALA CAT 24 -0.110000 12.0110 0 0.00000 -0.301140E-02\n 40 ALA3 3 ALA HT1 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 41 ALA3 3 ALA HT2 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n 42 ALA3 3 ALA HT3 3 0.900000E-01 1.00800 0 0.00000 -0.301140E-02\n\n 41 !NBOND: bonds\n 5 1 5 7 1 2 1 3\n 1 4 6 5 11 9 7 8\n 7 9 15 9 15 17 9 10\n 11 12 11 13 11 14 16 15\n 21 19 17 18 17 19 25 19\n 25 27 19 20 21 22 21 23\n 21 24 26 25 31 29 27 28\n 27 29 35 29 29 30 31 32\n 31 33 31 34 36 35 35 37\n 37 38 37 39 39 40 39 41\n 39 42\n";
describe('psf reader', function () {
it('basic', function () { return (0, tslib_1.__awaiter)(void 0, void 0, void 0, function () {
var parsed, psfFile, id, title, atoms, bonds;
return (0, tslib_1.__generator)(this, function (_a) {
switch (_a.label) {
case 0: return [4 /*yield*/, (0, parser_1.parsePsf)(psfString).run()];
case 1:
parsed = _a.sent();
if (parsed.isError) {
throw new Error(parsed.message);
}
psfFile = parsed.result;
id = psfFile.id, title = psfFile.title, atoms = psfFile.atoms, bonds = psfFile.bonds;
expect(id).toBe('PSF CMAP CHEQ');
expect(title).toEqual([
'BETA HARPIN IN IMPLICIT SOLVENT',
'DATE: 11/22/10 16:54: 9 CREATED BY USER: aokur'
]);
expect(atoms.atomId.value(0)).toBe(1);
expect(atoms.atomId.value(41)).toBe(42);
expect(atoms.segmentName.value(0)).toBe('ALA3');
expect(atoms.residueId.value(0)).toBe(1);
expect(atoms.residueId.value(41)).toBe(3);
expect(atoms.residueName.value(0)).toBe('ALA');
expect(atoms.atomName.value(0)).toBe('CAY');
expect(atoms.atomName.value(41)).toBe('HT3');
expect(atoms.atomType.value(0)).toBe('24');
expect(atoms.atomType.value(41)).toBe('3');
expect(atoms.charge.value(0)).toBeCloseTo(-0.270000, 0.00001);
expect(atoms.charge.value(41)).toBeCloseTo(0.090000, 0.00001);
expect(atoms.mass.value(0)).toBeCloseTo(12.0110, 0.00001);
expect(atoms.mass.value(41)).toBeCloseTo(1.00800, 0.00001);
expect(bonds.atomIdA.value(0)).toBe(5);
expect(bonds.atomIdB.value(0)).toBe(1);
expect(bonds.atomIdA.value(40)).toBe(39);
expect(bonds.atomIdB.value(40)).toBe(42);
return [2 /*return*/];
}
});
}); });
});
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