Calculator

Trait Calculator 

Source
pub trait Calculator {
    // Required methods
    fn calculate_energy(
        &self,
        view: &StructureView<'_>,
    ) -> Result<f64, CalculatorError>;
    fn calculate_forces(
        &self,
        view: &StructureView<'_>,
    ) -> Result<Vec<[f64; 3]>, CalculatorError>;

    // Provided method
    fn calculate(
        &self,
        view: &StructureView<'_>,
    ) -> Result<CalculatorResult, CalculatorError> { ... }
}

Required Methods§

Provided Methods§

Implementors§