library.h
284c1f2d04aclammm-master

library.h
View Options

			/* ----------------------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			http://lammps.sandia.gov, Sandia National Laboratories
			Steve Plimpton, sjplimp@sandia.gov

			Copyright (2003) Sandia Corporation. Under the terms of Contract
			DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
			certain rights in this software. This software is distributed under
			the GNU General Public License.

			See the README file in the top-level LAMMPS directory.
			------------------------------------------------------------------------- */

			/*
			C or Fortran style library interface to LAMMPS
			new LAMMPS-specific functions can be added
			*/

			#include "mpi.h"

			/* ifdef allow this file to be included in a C program */

			#ifdef __cplusplus
			extern "C" {
			#endif

			void lammps_open(int, char , MPI_Comm, void ); /* start-up LAMMPS */
			void lammps_close(void ); / shut-down LAMMPS */
			void lammps_file(void , char ); /* run an input script */
			char lammps_command(void , char ); / execute a command */

			int lammps_get_natoms(void ); / return # of atoms */
			void lammps_get_coords(void , double ); /* get atom x from all procs */
			void lammps_put_coords(void , double ); /* put atom x on all procs */

			#ifdef __cplusplus
			}
			#endif