Struct PackConfig 

pub struct PackConfig {
    pub electrostatics: Option<f32>,
    pub sample_polar_h: bool,
    pub include_input_conformation: bool,
    pub self_energy_threshold: f32,
    pub rotamer_prob_cutoff: f32,
}

Configuration for pack().

Fields

electrostatics: Option<f32>

Coulomb electrostatics with a distance-dependent dielectric model.

None disables electrostatics; Some(D) enables the ε(r) = D·r model using dielectric coefficient D, where D = 1.0 is the standard unscaled form.

Default None.

sample_polar_h: bool

Sample additional polar-hydrogen orientations during conformer generation.

When true, each polar-hydrogen torsion is sampled at multiple orientations determined by the hybridization of the parent heavy atom.

Default true.

include_input_conformation: bool

Include the input side-chain conformation as an additional candidate.

When true, the side-chain coordinates already present in the input structure are included as an additional candidate conformation.

Default false.

self_energy_threshold: f32

Self-energy window above the lowest-energy rotamer conformation (kcal/mol).

Rotamer conformations whose self-energy exceeds the lowest-energy rotamer

• this threshold are discarded before pair-energy computation.

Default 30.0 kcal/mol.

rotamer_prob_cutoff: f32

Minimum Dunbrack rotamer probability required to include a rotamer.

Rotamers whose backbone-dependent probability falls below this threshold are discarded before packing begins. Set to 0.0 to include all rotamers in the library.

Default 0.0.

Trait Implementations

impl Clone for PackConfig

fn clone(&self) -> PackConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PackConfig

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

Formats the value using the given formatter.

impl Default for PackConfig

fn default() -> Self

Returns the “default value” for a type.