HydroConfig

bio_forge::ops

Struct HydroConfig 

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pub struct HydroConfig {
    pub target_ph: Option<f64>,
    pub remove_existing_h: bool,
    pub his_strategy: HisStrategy,
}
Expand description

Parameters controlling hydrogen addition behavior.

HydroConfig can target a specific solution pH, remove pre-existing hydrogens, and choose how neutral histidine tautomers are assigned.

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§target_ph: Option<f64>

Optional solvent pH value used for titration decisions.

§remove_existing_h: bool

Whether to strip all existing hydrogens before reconstruction.

§his_strategy: HisStrategy

Strategy for setting neutral histidine tautomer labels.

Trait Implementations§

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impl Clone for HydroConfig

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fn clone(&self) -> HydroConfig

Returns a duplicate of the value. Read more
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fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl Debug for HydroConfig

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

Formats the value using the given formatter. Read more
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impl Default for HydroConfig

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fn default() -> Self

Provides biologically reasonable defaults (physiological pH, removal of old hydrogens, and hydrogen-bond-aware histidine selection).

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)
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