Struct ForgeConfig 

pub struct ForgeConfig {
    pub rules: Option<String>,
    pub params: Option<String>,
    pub charge_method: ChargeMethod,
    pub bond_potential: BondPotentialType,
    pub angle_potential: AnglePotentialType,
    pub vdw_potential: VdwPotentialType,
}

Main configuration for DREIDING force field parameterization.

Controls all aspects of the parameterization process, including potential function types, charge calculation method, and optional custom parameter files.

Examples

use dreid_forge::{ForgeConfig, ChargeMethod, QeqConfig, BondPotentialType};

// Default configuration (no charges)
let default = ForgeConfig::default();

// Custom configuration with QEq charges and Morse bonds
let custom = ForgeConfig {
    charge_method: ChargeMethod::Qeq(QeqConfig::default()),
    bond_potential: BondPotentialType::Morse,
    ..Default::default()
};

Fields

rules: Option<String>

Custom atom typing rules in TOML format.

If None, uses the built-in DREIDING typing rules from dreid-typer.

params: Option<String>

Custom force field parameters in TOML format.

If None, uses the embedded default.params.toml with standard DREIDING parameters.

charge_method: ChargeMethod

Method for calculating partial atomic charges.

bond_potential: BondPotentialType

Type of bond stretching potential to generate.

angle_potential: AnglePotentialType

Type of angle bending potential to generate.

vdw_potential: VdwPotentialType

Type of van der Waals non-bonded potential to generate.

Trait Implementations

impl Clone for ForgeConfig

fn clone(&self) -> ForgeConfig

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ForgeConfig

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

Formats the value using the given formatter.

impl Default for ForgeConfig

fn default() -> Self

Returns the “default value” for a type.