VOLT
Plugins

Structure Identification

Classify local atomic environments and provide the structural labels many other plugins build on.

Parameters

ParameterTypeDefaultDescription
modestringCNAIdentification algorithm. Available options: CNA, PTM, DIAMOND.
rmsdfloat0.1RMSD threshold for PTM classification. Only applies in PTM mode.

Output

{outputBase}_structure_identification.msgpack

type Vec3 = [float, float, float];
type Quaternion = [float, float, float, float];

interface PerAtomProperties {
    id: int;
    structure_type: int;
    structure_name: string;
    pos: Vec3;
}

interface PTMPerAtomProperties {
    id: int;
    structure_type: int;
    pos: Vec3;
    correspondence: int;
    orientation: Quaternion;
}

interface StructureIdentificationOutput {
    main_listing: {
        total_atoms: int;
        analysis_method: string;
        [key: `${string}_count`]: int;
        [key: `${string}_percentage`]: float;
        total_identified: int;
        total_unidentified: int;
        identification_rate: float;
        unique_structure_types: int;
    };
    "per-atom-properties": PerAtomProperties[] | PTMPerAtomProperties[];
}

{outputBase}_atoms.msgpack

Atoms grouped by structure name for visualization and downstream use.

See Also

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