pymatgen.analysis.chemenv.utils.func_utils module

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

Bases: object

ALLOWED_FUNCTIONS = {}
evaluate(value)[source]
classmethod from_dict(dd)[source]
setup_parameters(options_dict)[source]
class CSMFiniteRatioFunction(function, options_dict=None)[source]

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

ALLOWED_FUNCTIONS = {u’smoothstep’: [u’lower_csm’, u’upper_csm’], u’power2_decreasing_exp’: [u’max_csm’, u’alpha’], u’smootherstep’: [u’lower_csm’, u’upper_csm’]}
fractions(data)[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.AbstractRatioFunction

ALLOWED_FUNCTIONS = {u’power2_inverse_decreasing’: [u’max_csm’], u’power2_inverse_power2_decreasing’: [u’max_csm’]}
fractions(data)[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.AbstractRatioFunction

ALLOWED_FUNCTIONS = {u’smootherstep’: [u’delta_csm_min’, u’delta_csm_max’]}
smootherstep(vals)[source]
class RatioFunction(function, options_dict=None)[source]

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

ALLOWED_FUNCTIONS = {u’power2_inverse_power2_decreasing’: [u’max’], u’inverse_smoothstep’: [u’lower’, u’upper’], u’smoothstep’: [u’lower’, u’upper’], u’power2_inverse_decreasing’: [u’max’], u’inverse_smootherstep’: [u’lower’, u’upper’], u’power2_decreasing_exp’: [u’max’, u’alpha’], u’smootherstep’: [u’lower’, u’upper’]}
inverse_smootherstep(vals)[source]
inverse_smoothstep(vals)[source]
power2_decreasing_exp(vals)[source]
power2_inverse_decreasing(vals)[source]
power2_inverse_power2_decreasing(vals)[source]
smootherstep(vals)[source]
smoothstep(vals)[source]