LAMMPSDataReader

class mdcraft.io.reader.LAMMPSDataReader(filename: str | Path, /, atom_style: str | list[str] | None = None, *, reduced: bool = False, n_workers: int | None = 1)

Bases: BaseTopologyReader

Methods

close	Closes the LAMMPS data file and deletes the handle.
open	Opens the LAMMPS data file and stores a handle to it.
read_topology

close() → None

Closes the LAMMPS data file and deletes the handle.

property dimensions: ndarray[float64] | None

Simulation box dimensions (or lattice parameters). If None, the system size could not be determined from the topology.

Reference units: \(\mathrm{nm}\) for lengths and degrees (\(^\circ\)) for angles.

property n_angle_types: int

Number of angle types.

property n_angles: int

Number of angles.

property n_atom_types: int

Number of atom types.

property n_atoms: int

Number of atoms.

property n_bodies: int

Number of bodies.

property n_bond_types: int

Number of bond types.

property n_bonds: int

Number of bonds.

property n_chains: int

Number of chains.

property n_dihedral_types: int

Number of proper dihedral types.

property n_dihedrals: int

Number of proper dihedrals.

property n_ellipsoids: int

Number of ellipsoids.

property n_improper_dihedral_types: int

Number of improper dihedral types.

property n_improper_dihedrals: int

Number of improper dihedrals.

property n_lines: int

Number of lines.

abstract property n_molecules: int

Number of molecules.

property n_residues: int

Number of residues.

abstract property n_segments: int

Number of segments.

property n_triangles: int

Number of triangles.

open() → None

Opens the LAMMPS data file and stores a handle to it.