Coordination Analysis

Count neighbors within a cutoff and compute a radial distribution function for the frame.

Parameters

Parameter	Type	Default	Description
`cutoff`	`float`	`3.2`	Cutoff radius for neighbor search.
`rdfBins`	`int`	`500`	Number of bins for RDF calculation.

Output

`{outputBase}_coordination.parquet`

interface CoordinationOutput {
    main_listing: {
        cutoff: float;
        rdf_bins: int;
        total_atoms: int;
        min_coordination: int;
        max_coordination: int;
        mean_coordination: float;
    };
    sub_listings: {
        rdf: { r: float; g_r: float }[];
    };
}

`{outputBase}_atoms.parquet`

Per-atom data written by the AtomisticExporter. Atoms are bucketed by coordination number under group names Coordination_<n>. Each atom entry includes the standard atomistic fields plus:

interface CoordinationAtomFields {
    coordination: int;
    coordination_color: [float, float, float];
    color: [float, float, float];
}

Surfaced in VOLT as the Coordination Model exposure and exported as a .glb scene.

`{outputBase}_rdf_chart.parquet`

Chart payload for the RDF line chart exposure.

interface RdfChartOutput {
    export: {
        ChartExporter: {
            rdf: {
                r: float[];
                g_r: float[];
            };
        };
    };
}

Surfaced in VOLT as the RDF Chart exposure and exported as a chart-png image (x-axis: r, y-axis: g(r)).