pymatgen.analysis.chemenv.utils.func_utils module¶
This module contains some utility functions and classes that are used in the chemenv package.
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class
AbstractRatioFunction(function, options_dict=None)[source]¶ Bases:
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ALLOWED_FUNCTIONS= {}¶
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class
CSMFiniteRatioFunction(function, options_dict=None)[source]¶ 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']}¶
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ratios(data)¶
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class
CSMInfiniteRatioFunction(function, options_dict=None)[source]¶ Bases:
pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction-
ALLOWED_FUNCTIONS= {'power2_inverse_decreasing': ['max_csm'], 'power2_inverse_power2_decreasing': ['max_csm']}¶
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ratios(data)¶
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class
DeltaCSMRatioFunction(function, options_dict=None)[source]¶ Bases:
pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction-
ALLOWED_FUNCTIONS= {'smootherstep': ['delta_csm_min', 'delta_csm_max']}¶
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class
RatioFunction(function, options_dict=None)[source]¶ 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']}¶
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