schrodinger.application.matsci.nano.util module¶

Utility functions for nanostructures.

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