Trait gosh_model::ChemicalModel

pub trait ChemicalModel {
    fn compute(&mut self, mol: &Molecule) -> Result<Computed>;

    fn compute_bunch(&mut self, _mols: &[Molecule]) -> Result<Vec<Computed>> { ... }
}

Trait for chemical calculations

Required methods

fn compute(&mut self, mol: &Molecule) -> Result<Computed>

Define how to compute molecular properties, such as energy, forces, or structure …

Provided methods

fn compute_bunch(&mut self, _mols: &[Molecule]) -> Result<Vec<Computed>>

Define how to compute the properties of a bunch of molecules, mainly for reduce IO costs of small molecule calculations.

Implementors

impl ChemicalModel for BlackBoxModel

impl ChemicalModel for LennardJones