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ForceFieldContribution

sci_form::forcefield::traits

Trait ForceFieldContribution 

Source 
pub trait ForceFieldContribution: Send + Sync {
    // Required method
    fn evaluate_energy_and_inject_gradient(
        &self,
        coords: &[f64],
        grad: &mut [f64],
    ) -> f64;
}
Expand description

Core interface for a molecular force-field contribution.

Required Methods§

Source

fn evaluate_energy_and_inject_gradient( &self, coords: &[f64], grad: &mut [f64], ) -> f64

Evaluate the energy term and accumulate its Cartesian gradient contribution.

Implementors§