Struct Mmff94GpuResult 

pub struct Mmff94GpuResult {
    pub total_energy: f64,
    pub vdw_energy: f64,
    pub electrostatic_energy: f64,
    pub n_pairs: usize,
    pub used_gpu: bool,
    pub backend: String,
}

Result of GPU MMFF94 evaluation.

Fields

total_energy: f64

Total energy (kcal/mol).

vdw_energy: f64

Van der Waals energy (kcal/mol).

electrostatic_energy: f64

Electrostatic energy (kcal/mol).

n_pairs: usize

Number of atom pairs evaluated.

used_gpu: bool

Whether GPU was actually used.

backend: String

Backend description.

Trait Implementations

impl Clone for Mmff94GpuResult

fn clone(&self) -> Mmff94GpuResult

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Mmff94GpuResult

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Mmff94GpuResult

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for Mmff94GpuResult

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

where __S: Serializer,

Serialize this value into the given Serde serializer.