Struct LammpsDataWriter 

pub struct LammpsDataWriter;

Writer for the LAMMPS data-file format (used with read_data).

Implementations

impl LammpsDataWriter

pub fn write_header( n_atoms: usize, n_bonds: usize, box_lo: [f64; 3], box_hi: [f64; 3], ) -> String

Generate the header section of a LAMMPS data file.

box_lo / box_hi are the lower/upper corners of the simulation box.

pub fn write_atoms_atomic( positions: &[[f64; 3]], masses: &[f64], types: &[u32], ) -> String

Generate the Atoms section for atom_style atomic.

types is 1-indexed atom type per atom.

pub fn write_atoms_charge( positions: &[[f64; 3]], masses: &[f64], charges: &[f64], types: &[u32], ) -> String

Generate the Atoms section for atom_style charge.

pub fn write_bonds(bonds: &[(u32, u32, u32)]) -> String

Generate the Bonds section.

Each entry is (bond_type, atom_i, atom_j) with 1-indexed atoms.

pub fn write_complete( positions: &[[f64; 3]], masses: &[f64], types: &[u32], box_lo: [f64; 3], box_hi: [f64; 3], ) -> String

Generate a complete LAMMPS data file string (atomic style, no bonds).

impl LammpsDataWriter

pub fn write_atoms_full( positions: &[[f64; 3]], charges: &[f64], types: &[u32], mol_ids: &[u32], ) -> String

Generate the Atoms section for atom_style full.

Format: id mol-id type charge x y z

pub fn write_atoms_molecular( positions: &[[f64; 3]], types: &[u32], mol_ids: &[u32], ) -> String

Generate the Atoms section for atom_style molecular.

Format: id mol-id type x y z