HybridConfig

dreid_forge

Struct HybridConfig 

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pub struct HybridConfig {
    pub protein_scheme: ProteinScheme,
    pub nucleic_scheme: NucleicScheme,
    pub water_scheme: WaterScheme,
    pub ligand_configs: Vec<LigandChargeConfig>,
    pub default_ligand_method: LigandQeqMethod,
}
Expand description

Configuration for hybrid biological/QEq charge assignment.

Specifies how charges are assigned to different molecule types in a biological system. Standard residues (proteins, nucleic acids, water, ions) receive classical force field charges, while hetero groups (ligands) use QEq methods (vacuum or embedded).

§Molecule Classification

The hybrid method classifies atoms based on ResidueCategory:

CategoryCharge Source
Standard amino acidprotein_scheme
Standard nucleotidenucleic_scheme
Water (HOH)water_scheme
IonFormal charges (classical)
HeteroPer-ligand or default_ligand_method

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§protein_scheme: ProteinScheme

Force field scheme for protein residue charges.

Default is ProteinScheme::AmberFFSB (AMBER ff99SB/ff14SB/ff19SB).

§nucleic_scheme: NucleicScheme

Force field scheme for nucleic acid residue charges.

Default is NucleicScheme::Amber (AMBER OL15/OL21/OL24/bsc1/OL3).

§water_scheme: WaterScheme

Water model for solvent charges.

Default is WaterScheme::Tip3p.

§ligand_configs: Vec<LigandChargeConfig>

Per-ligand charge configuration overrides.

Each entry specifies a residue selector and the QEq method to use for that specific ligand. Ligands not listed here will use default_ligand_method.

§default_ligand_method: LigandQeqMethod

Default QEq method for ligands not in ligand_configs.

Default is LigandQeqMethod::Embedded with 10 Å cutoff and neutral total charge.

Trait Implementations§

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impl Clone for HybridConfig

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fn clone(&self) -> HybridConfig

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 HybridConfig

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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 HybridConfig

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fn default() -> Self

Returns the “default value” for a type. Read more

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