Displacements Analysis

Overview

Displacements Analysis is one of the most direct plugins in the catalog. It compares a current configuration against a reference configuration and reports the displacement vector and magnitude for each atom.

That simplicity is useful. If you want to understand how far atoms moved between two states, this plugin gives you the raw comparison without trying to reinterpret it as strain, defect class, or grain structure.

Parameters

Parameter	Type	Default	Description
`reference`	`file`	—	Reference LAMMPS dump file. If omitted, the current frame is used, which usually produces near-zero displacement.
`mic`	`bool`	`true`	Use minimum image convention.
`affineMapping`	`string`	`noMapping`	Affine mapping mode. Options: `noMapping`, `toReferenceCell`, `toCurrentCell`.

Practical notes

The plugin matches atoms by ID when IDs are available.
The reference and current configuration must contain the same number of atoms.
This plugin reports vectors and magnitudes. It does not automatically classify "displaced atoms" into separate categories.

Output

`{outputBase}_displacements.msgpack`

type Vec3 = [float, float, float];

interface PerAtomProperties {
    id: int;
    displacement: Vec3;
    magnitude: float;
}

interface DisplacementsOutput {
    main_listing: {
        average_displacement_magnitude: float;
        max_displacement_magnitude: float;
        min_displacement_magnitude: float;
    };
    "per-atom-properties": PerAtomProperties[];
}