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.
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