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libfwrapper.c
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Created
Fri, Oct 11, 23:44
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3 KB
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text/x-c
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Sun, Oct 13, 23:44 (1 d, 23 h)
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rLAMMPS lammps
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 "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "stdint.h"
#include "mpi.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 */
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 */
void
lammps_put_coords_
(
int64_t
*
ptr
,
double
*
coords
)
{
void
*
obj
;
obj
=
(
void
*
)
*
ptr
;
lammps_put_coords
(
obj
,
coords
);
}
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