pymatgen.analysis.chemenv.utils.func_utils module

This module contains some utility functions and classes that are used in the chemenv package.

class AbstractRatioFunction(function, options_dict=None)

Bases: object

ALLOWED_FUNCTIONS: Dict[str, list] = {}

evaluate(value)

classmethod from_dict(dd)

setup_parameters(options_dict)

class CSMFiniteRatioFunction(function, options_dict=None)

Bases: pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction

ALLOWED_FUNCTIONS = {'power2_decreasing_exp': ['max_csm', 'alpha'], 'smootherstep': ['lower_csm', 'upper_csm'], 'smoothstep': ['lower_csm', 'upper_csm']}

fractions(data)

mean_estimator(data)

power2_decreasing_exp(vals)

ratios(data)

smootherstep(vals)

smoothstep(vals)

class CSMInfiniteRatioFunction(function, options_dict=None)

Bases: pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction

ALLOWED_FUNCTIONS = {'power2_inverse_decreasing': ['max_csm'], 'power2_inverse_power2_decreasing': ['max_csm']}

fractions(data)

mean_estimator(data)

power2_inverse_decreasing(vals)

power2_inverse_power2_decreasing(vals)

ratios(data)

class DeltaCSMRatioFunction(function, options_dict=None)

Bases: pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction

ALLOWED_FUNCTIONS = {'smootherstep': ['delta_csm_min', 'delta_csm_max']}

smootherstep(vals)

class RatioFunction(function, options_dict=None)

Bases: pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction

ALLOWED_FUNCTIONS = {'inverse_smootherstep': ['lower', 'upper'], 'inverse_smoothstep': ['lower', 'upper'], 'power2_decreasing_exp': ['max', 'alpha'], 'power2_inverse_decreasing': ['max'], 'power2_inverse_power2_decreasing': ['max'], 'smootherstep': ['lower', 'upper'], 'smoothstep': ['lower', 'upper']}

inverse_smootherstep(vals)

inverse_smoothstep(vals)

power2_decreasing_exp(vals)

power2_inverse_decreasing(vals)

power2_inverse_power2_decreasing(vals)

smootherstep(vals)

smoothstep(vals)