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. |