Struct ViolationMetrics 

pub struct ViolationMetrics {
    pub max_distance_violation: F,
    pub max_constraint_penalty: F,
    pub violating_pairs: usize,
    pub violating_atoms: usize,
}

Quantified violation metrics for one packed configuration.

Fields

max_distance_violation: F

Maximum inter-molecule distance violation in Angstrom (tolerance - distance).

max_constraint_penalty: F

Maximum geometric-constraint penalty value (Packmol restraint function value).

violating_pairs: usize

Number of violating inter-molecule atom pairs.

violating_atoms: usize

Number of atoms involved in any violation.

Trait Implementations

impl Clone for ViolationMetrics

fn clone(&self) -> ViolationMetrics

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Copy for ViolationMetrics

impl Debug for ViolationMetrics

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for ViolationMetrics

fn default() -> ViolationMetrics

Returns the “default value” for a type.