Struct AniConfig 

pub struct AniConfig {
    pub cutoff: f64,
    pub compute_forces: bool,
    pub output_aevs: bool,
}

Configuration for ANI computation.

Fields

cutoff: f64

Cutoff radius (Å). Default: 5.2.

compute_forces: bool

Whether to compute forces.

output_aevs: bool

Whether to return the computed AEVs for validation.

Trait Implementations

impl Clone for AniConfig

fn clone(&self) -> AniConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AniConfig

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

Formats the value using the given formatter.

impl Default for AniConfig

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for AniConfig

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for AniConfig

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.