molstar 3.0.0-dev.0 → 3.0.0-dev.2

package/lib/commonjs/examples/alpha-orbitals/index.js.map

@@ -1 +0,0 @@
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package/lib/commonjs/examples/basic-wrapper/coloring.js.map

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package/lib/commonjs/examples/basic-wrapper/controls.js.map

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package/lib/commonjs/examples/basic-wrapper/custom-theme.js.map

@@ -1 +0,0 @@
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package/lib/commonjs/examples/basic-wrapper/index.js.map

@@ -1 +0,0 @@
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package/lib/commonjs/examples/basic-wrapper/superposition.js.map

@@ -1 +0,0 @@
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package/lib/commonjs/examples/domain-annotation-server/mapping.js.map

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package/lib/commonjs/examples/domain-annotation-server/schemas.js.map

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package/lib/commonjs/examples/domain-annotation-server/server.js.map

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package/lib/commonjs/examples/domain-annotation-server/test.js.map

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package/lib/commonjs/examples/lighting/index.js.map

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package/lib/commonjs/examples/proteopedia-wrapper/annotation.js.map

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package/lib/commonjs/examples/proteopedia-wrapper/coloring.js.map

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package/lib/commonjs/examples/proteopedia-wrapper/helpers.js.map

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package/lib/commonjs/examples/proteopedia-wrapper/index.js.map

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package/lib/commonjs/examples/proteopedia-wrapper/ui/controls.js.map

@@ -1 +0,0 @@
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package/lib/commonjs/examples/task.js.map

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package/lib/commonjs/extensions/alpha-orbitals/_spec/collocation.spec.d.ts

@@ -1,6 +0,0 @@
-/**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author David Sehnal <david.sehnal@gmail.com>
- */
-export {};

package/lib/commonjs/extensions/alpha-orbitals/_spec/collocation.spec.js

@@ -1,219 +0,0 @@
-"use strict";
-/**
- * Copyright (c) 2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
- *
- * @author David Sehnal <david.sehnal@gmail.com>
- */
-Object.defineProperty(exports, "__esModule", { value: true });
-var tslib_1 = require("tslib");
-var geometry_1 = require("../../../mol-math/geometry");
-var linear_algebra_1 = require("../../../mol-math/linear-algebra");
-var mol_task_1 = require("../../../mol-task");
-var collocation_1 = require("../collocation");
-describe('alpha-orbitals-cubes', function () {
-    it('water', function () { return (0, tslib_1.__awaiter)(void 0, void 0, void 0, function () {
-        var grid, matrix, expected, i;
-        return (0, tslib_1.__generator)(this, function (_a) {
-            switch (_a.label) {
-                case 0:
-                    grid = {
-                        params: {
-                            basis: _testBasis,
-                            cutoffThreshold: 0,
-                            sphericalOrder: 'cca-reverse',
-                            boxExpand: 0,
-                            gridSpacing: []
-                        },
-                        box: geometry_1.Box3D.create(linear_algebra_1.Vec3.create(-1, -1, -1), linear_algebra_1.Vec3.create(1, 1, 1)),
-                        delta: linear_algebra_1.Vec3.create(2, 2, 2),
-                        dimensions: linear_algebra_1.Vec3.create(2, 2, 2),
-                        npoints: 8,
-                        size: linear_algebra_1.Vec3.create(2, 2, 2)
-                    };
-                    return [4 /*yield*/, (0, collocation_1.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]
-                        }, mol_task_1.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,
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-                        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,
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-                        1.7291385346152253,
-                        0.5940057549921978,
-                        0.2306698170449518,
-                        0.09500256906284119
-                    ]
-                }
-            ]
-        }
-    ]
-};
-//# sourceMappingURL=collocation.spec.js.map

package/lib/commonjs/extensions/alpha-orbitals/_spec/collocation.spec.js.map

@@ -1 +0,0 @@
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package/lib/commonjs/extensions/alpha-orbitals/collocation.js.map

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package/lib/commonjs/extensions/alpha-orbitals/data-model.js.map

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package/lib/commonjs/extensions/alpha-orbitals/density.js.map

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package/lib/commonjs/extensions/alpha-orbitals/gpu/shader.frag.js.map

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package/lib/commonjs/extensions/alpha-orbitals/orbitals.js.map

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package/lib/commonjs/extensions/alpha-orbitals/spherical-functions.js.map

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