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library.h
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Sat, Aug 17, 16:34
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Mon, Aug 19, 16:34 (1 d, 23 h)
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rLAMMPS lammps
library.h
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/* ----------------------------------------------------------------------
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
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