schrodinger.application.matsci.nano.util module¶
Utility functions for nanostructures.
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.application.matsci.nano.util.
get_atomic_element_symbols
()¶ Return a set of symbols of atomic elements in the periodic table.
Return type: set of strs Returns: symbols, set of atomic elements
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schrodinger.application.matsci.nano.util.
get_rotated_vector
(invector, angle, length=None, axis=None)¶ Return a rotated vector of a given length.
Parameters: - invector (numpy.array) – input vector
- angle (float) – rotation angle in radians
- length (float) – length of output vector
- axis (numpy.array) – rotation axis
Return type: numpy.array
Returns: outvector, output vector
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schrodinger.application.matsci.nano.util.
rotate_double_bonds
(structure)¶ For a six-membered ring rotate the three double bonds, i.e. the first double bond will be moved from the atom pair (1, 2) to the atom pair (2, 3).
Parameters: structure (schrodinger.structure.Structure) – structure
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schrodinger.application.matsci.nano.util.
get_inversion_index
(index)¶ Return the atom index obtained by applying an inversion operation to the given index in a given hexagon.
Parameters: index (int) – atom index of an atom in a honeycomb cell Return type: invindex, int Returns: invindex, atom index after inversion