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atomref.radii

This is the main user-facing module for radii workflows.

It provides radii policies, packaged radii-set discovery, lookup helpers, and policy-assessment reports.

atomref.radii

Radii-specific public API built on the generic policy core.

DEFAULT_COVALENT_POLICY = RadiiPolicy(kind='covalent', base_set='cordero2008', transfers=(SubstitutionTransfer(source=(DatasetRef('covalent_radius', 'csd_legacy_cov'))),)) module-attribute

Default covalent-radii policy used by the convenience helpers.

DEFAULT_VDW_POLICY = RadiiPolicy(kind='van_der_waals', base_set='alvarez2013', transfers=(LinearTransfer(predictors=(DatasetRef('atomic_radius', 'rahm2016'),)),)) module-attribute

Default vdW-radii policy used by the convenience helpers.

RadiiElementAssessment dataclass

Per-element row in a radii policy assessment report.

RadiiPolicy dataclass

Policy wrapper specialized for radii lookup.

kind determines the target quantity, while the remaining fields mirror the generic :class:atomref.policy.ValuePolicy interface.

as_value_policy()

Convert the radii policy into the generic scalar-value policy.

RadiiPolicyAssessment dataclass

Summary of how a radii policy behaved over a set of elements.

assess_radii_policy(elements, *, policy, detail=False)

Assess how a radii policy resolves values over a set of elements.

get_covalent_radius(symbol, *, policy=None)

Return only the selected covalent-radius value, without provenance.

get_radii_set(kind, set_id)

Load one packaged radii set as an :class:ElementScalarSet.

get_radii_set_info(kind, set_id)

Return metadata for one packaged radii set.

get_vdw_radius(symbol, *, policy=None)

Return only the selected van der Waals-radius value, without provenance.

list_radii_set_infos(kind, *, usage_role=None)

Return packaged metadata objects for radii sets of one kind.

list_radii_sets(kind, *, usage_role=None)

List packaged radii-set ids for one radii kind.

lookup_covalent_radius(symbol, *, policy=None)

Resolve a covalent radius together with provenance information.

lookup_vdw_radius(symbol, *, policy=None)

Resolve a van der Waals radius together with provenance information.