text: /**
   * 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