Struct CleanConfig 

pub struct CleanConfig {
    pub remove_water: bool,
    pub remove_ions: bool,
    pub remove_hydrogens: bool,
    pub remove_hetero: bool,
    pub remove_residue_names: HashSet<String>,
    pub keep_residue_names: HashSet<String>,
}

Configuration switches describing which components should be removed during cleaning.

Every flag maps to a different biological filter (water, ions, heterogens, etc.), and the string sets allow explicit whitelist/blacklist overrides to preserve ligands of interest.

Fields

remove_water: bool

Strip crystallographic waters (HOH) when true.

remove_ions: bool

Strip ionic residues (category Ion) when true.

remove_hydrogens: bool

Remove hydrogen atoms before structural refinement.

remove_hetero: bool

Remove heterogen residues (category Hetero).

remove_residue_names: HashSet<String>

Case-sensitive residue names to always remove, regardless of category.

keep_residue_names: HashSet<String>

Case-sensitive residue names to always keep, overriding other rules.

Implementations

impl CleanConfig

pub fn water_only() -> Self

Convenience constructor that only removes waters.

Useful for workflows that only need to strip solvent boxes before further processing.

Returns

A CleanConfig with remove_water enabled and all other fields at their defaults.

pub fn water_and_ions() -> Self

Convenience constructor that removes waters and ions simultaneously.

Often used for preparing apo structures prior to topology generation.

Returns

A CleanConfig enabling remove_water and remove_ions.

Trait Implementations

impl Clone for CleanConfig

fn clone(&self) -> CleanConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for CleanConfig

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

Formats the value using the given formatter.

impl Default for CleanConfig

fn default() -> CleanConfig

Returns the “default value” for a type.