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libfwrapper.c
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Tue, Sep 3, 15:24

libfwrapper.c
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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.
------------------------------------------------------------------------- */
/* libwrapper = fortran wrappers for LAMMPS library functions.
See README for compilation instructions */
#include "mpi.h"
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "stdint.h"
#include "library.h" /* this is a LAMMPS include file */
/* wrapper for creating a lammps instance from fortran.
since fortran has no simple way to emit a C-compatible
argument array, we don't support it. for simplicity,
the address of the pointer to the lammps object is
stored in a 64-bit integer on all platforms. */
void lammps_open_(MPI_Fint *comm, int64_t *ptr)
{
void *obj;
MPI_Comm ccomm;
/* convert MPI communicator from fortran to c */
ccomm = MPI_Comm_f2c(*comm);
lammps_open(0,NULL,ccomm,&obj);
*ptr = (int64_t) obj;
}
/* no-MPI version of the wrapper from above. */
void lammps_open_no_mpi_(int64_t *ptr)
{
void *obj;
lammps_open_no_mpi(0,NULL,&obj);
*ptr = (int64_t) obj;
}
/* wrapper for shutting down a lammps instance from fortran. */
void lammps_close_(int64_t *ptr)
{
void *obj;
obj = (void *) *ptr;
lammps_close(obj);
}
/* wrapper for passing an input file to lammps from fortran.
since fortran strings are not zero terminated, we have
to pass the length explicitly and make a copy that is. */
void lammps_file_(int64_t *ptr, char *fname, MPI_Fint *len)
{
void *obj;
char *cpy;
obj = (void *) *ptr;
cpy = (char *)calloc(*len + 1,sizeof(char));
memcpy(cpy,fname,*len);
lammps_file(obj,cpy);
free(cpy);
}
/* wrapper for passing a line input to lammps from fortran.
since fortran strings are not zero terminated, we have
to pass the length explicitly and make a copy that is. */
void lammps_command_(int64_t *ptr, char *line, MPI_Fint *len)
{
void *obj;
char *cpy;
obj = (void *) *ptr;
cpy = (char *)calloc(*len + 1,sizeof(char));
memcpy(cpy,line,*len);
lammps_command(obj,cpy);
free(cpy);
}
/* fortran wrapper to get the number of atoms from lammps.
return values require an interface in fortran, so we
make the wrapper into a procedure. */
void lammps_get_natoms_(int64_t *ptr, MPI_Fint *natoms)
{
void *obj;
obj = (void *) *ptr;
*natoms = lammps_get_natoms(obj);
}
/* wrapper to copy coordinates from lammps to fortran */
/* NOTE: this is now out-of-date, needs to be updated to lammps_gather_atoms()
void lammps_get_coords_(int64_t *ptr, double *coords)
{
void *obj;
obj = (void *) *ptr;
lammps_get_coords(obj,coords);
}
*/
/* wrapper to copy coordinates from fortran to lammps */
/* NOTE: this is now out-of-date, needs to be updated to lammps_scatter_atoms()
void lammps_put_coords_(int64_t *ptr, double *coords)
{
void *obj;
obj = (void *) *ptr;
lammps_put_coords(obj,coords);
}
*/

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