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@@ -0,0 +1,204 @@
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+import { Box3D } from '../../../mol-math/geometry';
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+import { Vec3 } from '../../../mol-math/linear-algebra';
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+import { RuntimeContext } from '../../../mol-task';
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+import { sphericalCollocation } from '../collocation';
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+import { Basis } from '../cubes';
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+
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+describe('alpha-orbitals-cubes', () => {
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+ it('water', async () => {
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+ const grid = {
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+ box: Box3D.create(Vec3.create(-1, -1, -1), Vec3.create(1, 1, 1)),
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+ delta: Vec3.create(2, 2, 2),
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+ dimensions: Vec3.create(2, 2, 2),
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+ npoints: 8,
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+ size: Vec3.create(2, 2, 2)
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+ };
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+
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+ const matrix = await sphericalCollocation({
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+ grid,
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+ alphaOrbitals: [-2.2623991420609075e-16, 0.6360205395000592, 0.6672122399886391, -0.3876927909355508, -1.6780131293332933e-16, 2.844782862661151e-16, 4.977960694176068e-19, -2.3945919908996803e-16],
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+ basis: _testBasis,
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+ cutoffThreshold: 0,
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+ sphericalOrder: 'cca-reverse'
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+ }, RuntimeContext.Synchronous);
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+
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+ const expected = [-0.1451730622877498, 0.06479453956039086, -0.2777738736440713, -0.057116584776260436, 0.05929916178822645, 0.2742903371231049, -0.07221698722165386, 0.15389180241391376];
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+
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+ expect(matrix.length).toBe(expected.length);
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+
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+ for (let i = 0; i < matrix.length; i++) {
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+ expect(Math.abs(matrix[i] - expected[i]) < 1e-6).toBe(true);
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+ }
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+ });
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+});
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+
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+const _testBasis: Basis = {
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+ 'atoms': [
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+ {
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+ 'center': [
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+ 0.025886090588624934,
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+ 0.019164790004065606,
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+ -0.013539970104105408
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+ ] as Vec3,
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+ 'shells': [
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+ {
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+ 'angularMomentum': [0],
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+ 'coefficients': [
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+ [
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+ -0.004151277818987536,
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+ -0.02067024147993795,
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+ -0.05150303336984537,
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+ 0.33462711739899537,
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+ 0.5621061300983125,
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+ 0.17129946969948573
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+ ]
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+ ],
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+ 'exponents': [
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+ 152.28769660788095,
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+ 27.928015215973073,
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+ 7.848374792384515,
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+ 1.1223350202705642,
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+ 0.5093846587907856,
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+ 0.24292266532510307
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+ ]
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+ },
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+ {
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+ 'angularMomentum': [1],
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+ 'coefficients': [
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+ [
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+ 0.007924233646294425,
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+ 0.051441048251911314,
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+ 0.18984000600705359,
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+ 0.4049863191150474,
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+ 0.40123628611490797,
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+ 0.1051855189039082
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+ ]
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+ ],
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+ 'exponents': [
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+ 27.203421487167727,
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+ 7.09409912597673,
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+ 2.5383362605345954,
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+ 1.0610730767843852,
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+ 0.4851948916410433,
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+ 0.22938302550642545
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+ ]
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+ }
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+ ]
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+ },
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+ {
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+ 'center': [
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+ 0.5082729578468134,
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+ 1.6880351220025265,
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+ 0.4963443067810461
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+ ] as Vec3,
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+ 'shells': [
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+ {
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+ 'angularMomentum': [0],
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+ 'coefficients': [
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+ [
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+ 0.009163596280542963,
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+ 0.04936149294292479,
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+ 0.16853830490998634,
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+ 0.37056279972195677,
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+ 0.4164915298246781,
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+ 0.13033408410772263
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+ ]
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+ ],
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+ 'exponents': [
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+ 33.710073211949485,
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+ 6.180705022740464,
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+ 1.7291385346152253,
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+ 0.5940057549921978,
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+ 0.2306698170449518,
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+ 0.09500256906284119
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+ ]
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+ },
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+ {
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+ 'angularMomentum': [0],
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+ 'coefficients': [
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+ [
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+ -0.32279868167000036,
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+ 3.209629817295221,
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+ 2.4672629224617935,
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+ -0.048487066612842224,
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+ -0.2611850111200143,
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+ -0.8917817597810863,
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+ -1.9607480081275706,
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+ -2.203769342520311,
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+ -0.6896328935259993
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+ ]
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+ ],
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+ 'exponents': [
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+ 10.256286070314905,
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+ 0.6227965325875392,
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+ 0.2391007667853915,
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+ 33.710073211949485,
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+ 6.180705022740464,
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+ 1.7291385346152253,
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+ 0.5940057549921978,
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+ 0.2306698170449518,
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+ 0.09500256906284119
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+ ]
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+ }
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+ ]
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+ },
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+ {
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+ 'center': [
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+ 1.1367367844436005,
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+ -0.47018519422670163,
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+ -1.356802622574504
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+ ] as Vec3,
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+ 'shells': [
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+ {
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+ 'angularMomentum': [0],
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+ 'coefficients': [
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+ [
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+ 0.009163596280542963,
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+ 0.04936149294292479,
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+ 0.16853830490998634,
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+ 0.37056279972195677,
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+ 0.4164915298246781,
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+ 0.13033408410772263
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+ ]
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+ ],
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+ 'exponents': [
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+ 33.710073211949485,
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+ 6.180705022740464,
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+ 1.7291385346152253,
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+ 0.5940057549921978,
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+ 0.2306698170449518,
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+ 0.09500256906284119
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+ ]
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+ },
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+ {
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+ 'angularMomentum': [0],
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+ 'coefficients': [
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+ [
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+ -0.32279868167000036,
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+ 3.209629817295221,
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+ 2.4672629224617935,
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+ -0.048487066612842224,
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+ -0.2611850111200143,
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+ -0.8917817597810863,
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+ -1.9607480081275706,
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+ -2.203769342520311,
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+ -0.6896328935259993
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+ ]
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+ ],
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+ 'exponents': [
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+ 10.256286070314905,
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+ 0.6227965325875392,
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+ 0.2391007667853915,
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+ 33.710073211949485,
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+ 6.180705022740464,
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+ 1.7291385346152253,
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+ 0.5940057549921978,
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+ 0.2306698170449518,
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+ 0.09500256906284119
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+ ]
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+ }
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+ ]
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+ }
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+ ]
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+};
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David Sehnal