Struct lumol::energy::Gaussian

pub struct Gaussian { /* fields omitted */ }

Gaussian potential.

$$ V(x) = -a \exp(-b x^2) $$

where $a$ is the potential depth and $b$ is the potential width.

Restrictions

$b$ has to be positive

Examples

let potential = Gaussian::new(8.0, 0.5);
assert_eq!(potential.energy(0.0), -8.0);
assert_eq!(potential.force(0.0), 0.0);

Implementations

impl Gaussian

pub fn new(a: f64, b: f64) -> Gaussian

Create a new Gaussian potential with a depth of a and a width of b

Trait Implementations

impl Clone for Gaussian

pub fn clone(&self) -> Gaussian

Returns a copy of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Copy for Gaussian

impl FromToml for Gaussian

pub fn from_toml(table: &Map<String, Value>) -> Result<Gaussian, Error>

Do the conversion from table to Self.

impl PairPotential for Gaussian

pub fn tail_energy(&self, rc: f64) -> f64

Compute the tail correction to the energy for the given cutoff.

pub fn tail_virial(&self, rc: f64) -> f64

Compute the tail correction to the virial for the given cutoff.

fn virial(&self, r: &Vector3D) -> Matrix3

Compute the virial contribution corresponding to the distance r between the particles.

impl Potential for Gaussian

pub fn energy(&self, r: f64) -> f64

Get the energy corresponding to the variable x

pub fn force(&self, r: f64) -> f64

Get the force norm corresponding to the variable x