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library.h
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Created
Sun, Oct 20, 08:35
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Tue, Oct 22, 08:35 (2 d)
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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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