Module util

Functions

set of strs

get_atomic_element_symbols()
Return a set of symbols of atomic elements in the periodic table.

numpy.array

get_rotated_vector(invector, angle, length=None, axis=None)
Return a rotated vector of a given length.

rotate_double_bonds(structure)
For a six-membered ring rotate the three double bonds, i.e.

invindex, int

get_inversion_index(index)
Return the atom index obtained by applying an inversion operation to the given index in a given hexagon.

Variables

__doc__ = ...

_version = '$Revision 0.0 $'

Function Details

Return a set of symbols of atomic elements in the periodic table.

Return a rotated vector of a given length.

Parameters:

Returns: numpy.array

outvector, output vector

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:

Return the atom index obtained by applying an inversion operation to the given index in a given hexagon.

Parameters:

Returns: invindex, int

invindex, atom index after inversion

Variables Details

Value:

"""
Utility functions for nanostructures.

Copyright Schrodinger, LLC.  All rights reserved."""