pymatgen.analysis.chemenv.utils.func_utils module

class AbstractRatioFunction(function, options_dict=None)

Bases: object

ALLOWED_FUNCTIONS = {}

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 = {u'power2_decreasing_exp': [u'max_csm', u'alpha'], u'smootherstep': [u'lower_csm', u'upper_csm'], u'smoothstep': [u'lower_csm', u'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 = {u'power2_inverse_decreasing': [u'max_csm'], u'power2_inverse_power2_decreasing': [u'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 = {u'smootherstep': [u'delta_csm_min', u'delta_csm_max']}

smootherstep(vals)

class RatioFunction(function, options_dict=None)

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

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

inverse_smootherstep(vals)

inverse_smoothstep(vals)

power2_decreasing_exp(vals)

power2_inverse_decreasing(vals)

power2_inverse_power2_decreasing(vals)

smootherstep(vals)

smoothstep(vals)