VOLT
Plugins

Structure Identification

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

Parameters

ParameterTypeDefaultDescription
modestringCNAIdentification algorithm. Options exposed in the product are CNA, PTM, and 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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