pymatgen.analysis.chemenv.utils.func_utils module

class CSMFiniteRatioFunction(function, options_dict=None)[source]

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

ALLOWED_FUNCTIONS = {'power2_decreasing_exp': ['max_csm', 'alpha'], 'smoothstep': ['lower_csm', 'upper_csm'], 'smootherstep': ['lower_csm', 'upper_csm']}
fractions(data)[source]
classmethod from_dict(dd)[source]
mean_estimator(data)[source]
power2_decreasing_exp(vals)[source]
ratios(data)
smootherstep(vals)[source]
smoothstep(vals)[source]
class CSMInfiniteRatioFunction(function, options_dict=None)[source]

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

ALLOWED_FUNCTIONS = {'power2_inverse_decreasing': ['max_csm'], 'power2_inverse_power2_decreasing': ['max_csm']}
fractions(data)[source]
classmethod from_dict(dd)[source]
mean_estimator(data)[source]
power2_inverse_decreasing(vals)[source]
power2_inverse_power2_decreasing(vals)[source]
ratios(data)
class DeltaCSMRatioFunction(function, options_dict=None)[source]

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

ALLOWED_FUNCTIONS = {'smootherstep': ['delta_csm_min', 'delta_csm_max']}
classmethod from_dict(dd)[source]
smootherstep(vals)[source]
class RatioFunction(function, options_dict=None)[source]

Bases: object

ALLOWED_FUNCTIONS = {}
evaluate(value)[source]
setup_parameters(options_dict)[source]