Beispiel #1
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def test_attributes():
    coords = [np.random.rand(10, 3) for i in range(10)]
    t = np.arange(0, 10, 0.1)
    traj = Trajectory(coords, t)
    system = System.from_arrays(r_array=coords[0])
    
    system.update(traj.at(1))    
    npeq_(system.r_array, coords[1])
Beispiel #2
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def test_atomic_weight():
    feq_(atomic_weight('H'), 1.00794)
    npeq_(atomic_weight(['O', 'H', 'H']), [15.9994, 1.00794, 1.00794])
Beispiel #3
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def test_vdw_radius():
    feq_(vdw_radius('H'), 0.11)
    npeq_(vdw_radius(['O', 'H', 'H']), [0.152, 0.11, 0.11])
Beispiel #4
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def test_init():    
    coords = [np.random.rand(10, 3) for i in range(10)]
    t = np.arange(0, 10, 0.1)
    
    traj = Trajectory(coords, t)
    npeq_(traj.at(1)["coords"], coords[1]) 
Beispiel #5
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def test_vdw_radius():
    feq_(vdw_radius('H'), 0.11)
    npeq_(vdw_radius(['O', 'H', 'H']), [0.152, 0.11, 0.11])
Beispiel #6
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def test_atomic_weight():
    feq_(atomic_weight('H'), 1.00794)
    npeq_(atomic_weight(['O', 'H', 'H']), [15.9994, 1.00794, 1.00794])