schrodinger.application.matsci.nano.util module

Utility functions for nanostructures.

Copyright Schrodinger, LLC. All rights reserved.

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

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

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