@atomistics/pairwise-potential

pairwise-potential

Takes a pairwise function and returns a function that can calculate the energy from a set of 3D positions.

Example

const LJ = require("@atomistics/lennard-jones-pairwise-js");
const PairwisePotential = require("@atomistics/pairwise-potential");

const ljp = PairwisePotential(LJ());

console.log(ljp([0,0,0, 1.01,0,0]));

> { energy: -0.9966412452432595,
>   force: Float32Array [ 0.6486654877662659, 0, 0, -0.6486654877662659, 0, 0 ] }

API

const PairwisePotential = require('@atomistics/pairwise-potential');

const potential = PairwisePotential(pairwise)

Parameter	Type	Description
pairwise	pairwise potential	A pairwise potential like @atomistics/lennard-jones-pairwise-js

Returns a function that calculates the potential energy of and force on from a set of positions:

const result = potential(positions);

Parameter	Type	Description
positions	array	A set of 3D positions in a flat array of floats, e.g., [0.0, 0.0, 0.0, 1.0, 0.0, 1.0]

Returns an object containing the energy and force:

Name	Type	Description
result.energy	float	The energy of the potential.
result.force	float	The force of the potential.