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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5197 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2010-11-01 20:45:38 +00:00
parent 16116d300d
commit 88e0594987
5 changed files with 51 additions and 6 deletions
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41
src/library.cpp
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@ -43,10 +43,27 @@ void lammps_open(int argc, char **argv, MPI_Comm communicator, void **ptr)
*ptr = (void *) lmp;
}
void *lammps_open2(int argc, char **argv, MPI_Comm communicator)
/* ----------------------------------------------------------------------
create an instance of LAMMPS and return pointer to it
caller doesn't know MPI communicator, so use MPI_COMM_WORLD
intialize MPI if needed
------------------------------------------------------------------------- */
void lammps_open_no_mpi(int argc, char **argv, void **ptr)
{
int flag;
MPI_Initialized(&flag);
if (!flag) {
int argc = 0;
char **argv = NULL;
MPI_Init(&argc,&argv);
}
MPI_Comm communicator = MPI_COMM_WORLD;
LAMMPS *lmp = new LAMMPS(argc,argv,communicator);
return (void *) lmp;
*ptr = (void *) lmp;
}
/* ----------------------------------------------------------------------
@ -79,6 +96,15 @@ char *lammps_command(void *ptr, char *str)
return lmp->input->one(str);
}
/* ----------------------------------------------------------------------
clean-up function to free memory allocated by lib and returned to caller
------------------------------------------------------------------------- */
void lammps_free(void *ptr)
{
free(ptr);
}
/* ----------------------------------------------------------------------
add LAMMPS-specific library functions
all must receive LAMMPS pointer as argument
@ -330,6 +356,11 @@ int lammps_get_natoms(void *ptr)
void lammps_get_coords(void *ptr, double *coords)
{
LAMMPS *lmp = (LAMMPS *) ptr;
// error if tags are not defined or not consecutive
if (lmp->atom->tag_enable == 0 || lmp->atom->tag_consecutive() == 0) return;
int natoms = static_cast<int> (lmp->atom->natoms);
double *copy = new double[3*natoms];
for (int i = 0; i < 3*natoms; i++) copy[i] = 0.0;
@ -356,8 +387,12 @@ void lammps_get_coords(void *ptr, double *coords)
void lammps_put_coords(void *ptr, double *coords)
{
LAMMPS *lmp = (LAMMPS *) ptr;
int natoms = static_cast<int> (lmp->atom->natoms);
// error if no map defined by LAMMPS
if (lmp->atom->map_style == 0) return;
int natoms = static_cast<int> (lmp->atom->natoms);
double **x = lmp->atom->x;
int m,offset;