ChemicalModel

gosh_model

Trait ChemicalModel 

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

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

Trait for chemical calculations

Required Methods§

Source

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

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

Provided Methods§

Source

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§