Plugins
Displacements Analysis
Calculate atomic displacement vectors between reference and deformed configurations.
Overview
Displacements Analysis calculates atomic displacement vectors between reference and deformed configurations. It tracks atom movements, identifies displaced atoms, and computes displacement field statistics.
Parameters
| Parameter | Type | Default | Description |
|---|---|---|---|
reference | file | — | Reference LAMMPS dump file. If omitted, the current frame is used (≈ zero displacement). |
mic | bool | true | Use minimum image convention. |
affineMapping | string | noMapping | Affine mapping mode. Options: noMapping, toReferenceCell, toCurrentCell. |
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[];
}