- matlantis_features.utils.atoms_util.check_linearity(atoms: Atoms, eigen_tolerance: float = 0.0001) MoleculeLinearity #
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Check the linearity of molecule. The linearity can be linear, nonlinear and monatomic.
- Parameters
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atoms (Atoms) – The input structure.
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eigen_tolerance (float, optional) – Tolerance of eigen value of inertia tensor when
counting the number of zero elements. Defaults to 0.0001.
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- Returns
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The linearity of the molecule.
- Return type
Resource Library
matlantis_features.utils.atoms_util.check_linearity