pymatgen.analysis.chemenv.utils.math_utils module

This module contains some math utils that are used in the chemenv package.

cosinus_step(xx, edges=None, inverse=False)[source]
Parameters:

  • xx –

  • edges –

  • inverse –

Returns:

divisors(n)[source]

From a given natural integer, returns the list of divisors in ascending order :param n: Natural integer :return: List of divisors of n in ascending order

get_center_of_arc(p1, p2, radius)[source]
Parameters:

  • p1 –

  • p2 –

  • radius –

Returns:

get_linearly_independent_vectors(vectors_list)[source]
Parameters:

vectors_list –

Returns:

normal_cdf_step(xx, mean, scale)[source]
Parameters:

  • xx –

  • mean –

  • scale –

Returns:

power2_decreasing_exp(xx, edges=None, alpha=1.0)[source]
Parameters:

  • xx –

  • edges –

  • alpha –

Returns:

power2_inverse_decreasing(xx, edges=None, prefactor=None)[source]
Parameters:

  • xx –

  • edges –

  • prefactor –

Returns:

power2_inverse_power2_decreasing(xx, edges=None, prefactor=None)[source]
Parameters:

  • xx –

  • edges –

  • prefactor –

Returns:

power2_inverse_powern_decreasing(xx, edges=None, prefactor=None, powern=2.0)[source]
Parameters:

  • xx –

  • edges –

  • prefactor –

  • powern –

Returns:

power2_tangent_decreasing(xx, edges=None, prefactor=None)[source]
Parameters:

  • xx –

  • edges –

  • prefactor –

Returns:

power3_step(xx, edges=None, inverse=False)[source]
Parameters:

  • xx –

  • edges –

  • inverse –

Returns:

powern_decreasing(xx, edges=None, nn=2)[source]
Parameters:

  • xx –

  • edges –

  • nn –

Returns:

powern_parts_step(xx, edges=None, inverse=False, nn=2)[source]
Parameters:

  • xx –

  • edges –

  • inverse –

  • nn –

Returns:

prime_factors(n: int) → list[int][source]

Lists prime factors of a given natural integer, from greatest to smallest :param n: Natural integer :rtype : list of all prime factors of the given natural n

scale_and_clamp(xx, edge0, edge1, clamp0, clamp1)[source]
Parameters:

  • xx –

  • edge0 –

  • edge1 –

  • clamp0 –

  • clamp1 –

Returns:

smootherstep(xx, edges=None, inverse=False)[source]
Parameters:

  • xx –

  • edges –

  • inverse –

Returns:

smoothstep(xx, edges=None, inverse=False)[source]
Parameters:

  • xx –

  • edges –

  • inverse –

Returns: