Enum MdBackend 

pub enum MdBackend {
    Uff,
    Pm3,
    Xtb,
}

Force backend for molecular dynamics.

Variants

Uff

UFF force field (fast, approximate).

Pm3

PM3 semi-empirical (slower, more accurate).

Xtb

GFN-xTB tight-binding (moderate speed, good for metals).

Trait Implementations

impl Clone for MdBackend

fn clone(&self) -> MdBackend

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for MdBackend

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for MdBackend

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for MdBackend

fn eq(&self, other: &MdBackend) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Serialize for MdBackend

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

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl Copy for MdBackend

impl Eq for MdBackend

impl StructuralPartialEq for MdBackend