Classes
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An enumeration. |
Functions
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Check the linearity of molecule. |
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Calculate the symmetry number of molecule. |
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Rotate atoms ase NPT module requires atoms to have following upper-triangular form for cell: [[X X X] [0 X X] [0 0 X]] this method rotates atoms to make its cell upper triangular. |
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Calculate the inertia tensor of molecule. |
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Calculate the moment of inertia of molecule. |