molstar
Version:
A comprehensive macromolecular library.
217 lines • 8.66 kB
JavaScript
/**
* Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
*/
import { __awaiter, __generator } from "tslib";
import { Box3D } from '../../../mol-math/geometry';
import { Vec3 } from '../../../mol-math/linear-algebra';
import { RuntimeContext } from '../../../mol-task';
import { sphericalCollocation } from '../collocation';
describe('alpha-orbitals-cubes', function () {
it('water', function () { return __awaiter(void 0, void 0, void 0, function () {
var grid, matrix, expected, i;
return __generator(this, function (_a) {
switch (_a.label) {
case 0:
grid = {
params: {
basis: _testBasis,
cutoffThreshold: 0,
sphericalOrder: 'cca-reverse',
boxExpand: 0,
gridSpacing: []
},
box: Box3D.create(Vec3.create(-1, -1, -1), Vec3.create(1, 1, 1)),
delta: Vec3.create(2, 2, 2),
dimensions: Vec3.create(2, 2, 2),
npoints: 8,
size: Vec3.create(2, 2, 2)
};
return [4 /*yield*/, sphericalCollocation(grid, {
energy: 0,
occupancy: 0,
alpha: [-2.2623991420609075e-16, 0.6360205395000592, 0.6672122399886391, -0.3876927909355508, -1.6780131293332933e-16, 2.844782862661151e-16, 4.977960694176068e-19, -2.3945919908996803e-16]
}, RuntimeContext.Synchronous)];
case 1:
matrix = _a.sent();
expected = [-0.1451730622877498, 0.06479453956039086, -0.2777738736440713, -0.057116584776260436, 0.05929916178822645, 0.2742903371231049, -0.07221698722165386, 0.15389180241391376];
expect(matrix.length).toBe(expected.length);
for (i = 0; i < matrix.length; i++) {
expect(Math.abs(matrix[i] - expected[i]) < 1e-6).toBe(true);
}
return [2 /*return*/];
}
});
}); });
});
var _testBasis = {
'atoms': [
{
'center': [
0.025886090588624934,
0.019164790004065606,
-0.013539970104105408
],
'shells': [
{
'angularMomentum': [0],
'coefficients': [
[
-0.004151277818987536,
-0.02067024147993795,
-0.05150303336984537,
0.33462711739899537,
0.5621061300983125,
0.17129946969948573
]
],
'exponents': [
152.28769660788095,
27.928015215973073,
7.848374792384515,
1.1223350202705642,
0.5093846587907856,
0.24292266532510307
]
},
{
'angularMomentum': [1],
'coefficients': [
[
0.007924233646294425,
0.051441048251911314,
0.18984000600705359,
0.4049863191150474,
0.40123628611490797,
0.1051855189039082
]
],
'exponents': [
27.203421487167727,
7.09409912597673,
2.5383362605345954,
1.0610730767843852,
0.4851948916410433,
0.22938302550642545
]
}
]
},
{
'center': [
0.5082729578468134,
1.6880351220025265,
0.4963443067810461
],
'shells': [
{
'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
0.04936149294292479,
0.16853830490998634,
0.37056279972195677,
0.4164915298246781,
0.13033408410772263
]
],
'exponents': [
33.710073211949485,
6.180705022740464,
1.7291385346152253,
0.5940057549921978,
0.2306698170449518,
0.09500256906284119
]
},
{
'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
3.209629817295221,
2.4672629224617935,
-0.048487066612842224,
-0.2611850111200143,
-0.8917817597810863,
-1.9607480081275706,
-2.203769342520311,
-0.6896328935259993
]
],
'exponents': [
10.256286070314905,
0.6227965325875392,
0.2391007667853915,
33.710073211949485,
6.180705022740464,
1.7291385346152253,
0.5940057549921978,
0.2306698170449518,
0.09500256906284119
]
}
]
},
{
'center': [
1.1367367844436005,
-0.47018519422670163,
-1.356802622574504
],
'shells': [
{
'angularMomentum': [0],
'coefficients': [
[
0.009163596280542963,
0.04936149294292479,
0.16853830490998634,
0.37056279972195677,
0.4164915298246781,
0.13033408410772263
]
],
'exponents': [
33.710073211949485,
6.180705022740464,
1.7291385346152253,
0.5940057549921978,
0.2306698170449518,
0.09500256906284119
]
},
{
'angularMomentum': [0],
'coefficients': [
[
-0.32279868167000036,
3.209629817295221,
2.4672629224617935,
-0.048487066612842224,
-0.2611850111200143,
-0.8917817597810863,
-1.9607480081275706,
-2.203769342520311,
-0.6896328935259993
]
],
'exponents': [
10.256286070314905,
0.6227965325875392,
0.2391007667853915,
33.710073211949485,
6.180705022740464,
1.7291385346152253,
0.5940057549921978,
0.2306698170449518,
0.09500256906284119
]
}
]
}
]
};
//# sourceMappingURL=collocation.spec.js.map