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library.cpp
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Fri, Sep 27, 07:46

library.cpp
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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"
#include "library.h"
#include "lammps.h"
#include "input.h"
#include "atom.h"
using namespace LAMMPS_NS;
/* ----------------------------------------------------------------------
create an instance of LAMMPS and return pointer to it
pass in command-line args and MPI communicator to run on
------------------------------------------------------------------------- */
void lammps_open(int argc, char **argv, MPI_Comm communicator, void **ptr)
{
LAMMPS *lammps = new LAMMPS(argc,argv,communicator);
*ptr = (void *) lammps;
}
/* ----------------------------------------------------------------------
destruct an instance of LAMMPS
------------------------------------------------------------------------- */
void lammps_close(void *ptr)
{
LAMMPS *lammps = (LAMMPS *) ptr;
delete lammps;
}
/* ----------------------------------------------------------------------
process an input script in filename str
------------------------------------------------------------------------- */
void lammps_file(void *ptr, char *str)
{
LAMMPS *lammps = (LAMMPS *) ptr;
lammps->input->file(str);
}
/* ----------------------------------------------------------------------
process a single input command in str
------------------------------------------------------------------------- */
char *lammps_command(void *ptr, char *str)
{
LAMMPS *lammps = (LAMMPS *) ptr;
return lammps->input->one(str);
}
/* ----------------------------------------------------------------------
add LAMMPS-specific library functions
all must receive LAMMPS pointer as argument
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
int lammps_get_natoms(void *ptr)
{
LAMMPS *lammps = (LAMMPS *) ptr;
int natoms = static_cast<int> (lammps->atom->natoms);
return natoms;
}
/* ---------------------------------------------------------------------- */
void lammps_get_coords(void *ptr, double *coords)
{
LAMMPS *lammps = (LAMMPS *) ptr;
int natoms = static_cast<int> (lammps->atom->natoms);
double *copy = new double[3*natoms];
for (int i = 0; i < 3*natoms; i++) copy[i] = 0.0;
double **x = lammps->atom->x;
int *tag = lammps->atom->tag;
int nlocal = lammps->atom->nlocal;
int id,offset;
for (int i = 0; i < nlocal; i++) {
id = tag[i];
offset = 3*(id-1);
copy[offset+0] = x[i][0];
copy[offset+1] = x[i][1];
copy[offset+2] = x[i][2];
}
MPI_Allreduce(copy,coords,3*natoms,MPI_DOUBLE,MPI_SUM,lammps->world);
delete [] copy;
}
/* ---------------------------------------------------------------------- */
void lammps_put_coords(void *ptr, double *coords)
{
LAMMPS *lammps = (LAMMPS *) ptr;
int natoms = static_cast<int> (lammps->atom->natoms);
double **x = lammps->atom->x;
int m,offset;
for (int i = 0; i < natoms; i++) {
if ((m = lammps->atom->map(i+1)) >= 0) {
offset = 3*i;
x[m][0] = coords[offset+0];
x[m][1] = coords[offset+1];
x[m][2] = coords[offset+2];
}
}
}

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