Struct ForgedSystem 

pub struct ForgedSystem {
    pub system: System,
    pub atom_types: Vec<String>,
    pub atom_properties: Vec<AtomParam>,
    pub potentials: Potentials,
}

A fully parameterized molecular system.

Contains the original System along with computed DREIDING force field parameters including atom types, partial charges, and all potential energy function parameters.

This is the primary output of the forge function and contains everything needed to write simulation input files for molecular dynamics packages.

Fields

• system — Original molecular structure
• atom_types — DREIDING atom type names (e.g., “C_3”, “O_2”)
• atom_properties — Per-atom charges, masses, and type indices
• potentials — All bonded and non-bonded potential parameters

Fields

system: System

The original molecular system with atoms and bonds.

atom_types: Vec<String>

DREIDING atom type names, indexed by type_idx.

atom_properties: Vec<AtomParam>

Per-atom force field parameters.

potentials: Potentials

All potential energy function parameters.

Trait Implementations

impl Clone for ForgedSystem

fn clone(&self) -> ForgedSystem

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ForgedSystem

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

Formats the value using the given formatter.