Struct AlpbConfig 

pub struct AlpbConfig {
    pub solvent_dielectric: f64,
    pub probe_radius: f64,
    pub surface_tension: f64,
}

Configuration for ALPB solvation.

Default: water (ε = 78.5), standard probe radius (1.4 Å), surface tension 0.005 kcal/(mol·Å²).

Fields

solvent_dielectric: f64

Solvent dielectric constant.

probe_radius: f64

Probe radius for SASA (Å).

surface_tension: f64

Surface tension for non-polar term (kcal/(mol·Å²)).

Trait Implementations

impl Clone for AlpbConfig

fn clone(&self) -> AlpbConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for AlpbConfig

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

Formats the value using the given formatter.

impl Default for AlpbConfig

fn default() -> Self

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for AlpbConfig

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for AlpbConfig

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

where __S: Serializer,

Serialize this value into the given Serde serializer.