forked from lijiext/lammps
125 lines
3.7 KiB
C++
125 lines
3.7 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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// C or Fortran style library interface to LAMMPS
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// new LAMMPS-specific functions can be added
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#include "mpi.h"
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#include "library.h"
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#include "lammps.h"
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#include "input.h"
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#include "atom.h"
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using namespace LAMMPS_NS;
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/* ----------------------------------------------------------------------
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create an instance of LAMMPS and return pointer to it
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pass in command-line args and MPI communicator to run on
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------------------------------------------------------------------------- */
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void lammps_open(int argc, char **argv, MPI_Comm communicator, void **ptr)
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{
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LAMMPS *lammps = new LAMMPS(argc,argv,communicator);
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*ptr = (void *) lammps;
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}
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/* ----------------------------------------------------------------------
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destruct an instance of LAMMPS
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------------------------------------------------------------------------- */
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void lammps_close(void *ptr)
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{
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LAMMPS *lammps = (LAMMPS *) ptr;
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delete lammps;
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}
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/* ----------------------------------------------------------------------
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process an input script in filename str
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------------------------------------------------------------------------- */
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void lammps_file(void *ptr, char *str)
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{
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LAMMPS *lammps = (LAMMPS *) ptr;
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lammps->input->file(str);
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}
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/* ----------------------------------------------------------------------
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process a single input command in str
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------------------------------------------------------------------------- */
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char *lammps_command(void *ptr, char *str)
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{
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LAMMPS *lammps = (LAMMPS *) ptr;
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return lammps->input->one(str);
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}
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/* ----------------------------------------------------------------------
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add LAMMPS-specific library functions
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all must receive LAMMPS pointer as argument
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------------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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int lammps_get_natoms(void *ptr)
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{
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LAMMPS *lammps = (LAMMPS *) ptr;
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int natoms = static_cast<int> (lammps->atom->natoms);
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return natoms;
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}
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/* ---------------------------------------------------------------------- */
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void lammps_get_coords(void *ptr, double *coords)
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{
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LAMMPS *lammps = (LAMMPS *) ptr;
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int natoms = static_cast<int> (lammps->atom->natoms);
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double *copy = new double[3*natoms];
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for (int i = 0; i < 3*natoms; i++) copy[i] = 0.0;
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double **x = lammps->atom->x;
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int *tag = lammps->atom->tag;
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int nlocal = lammps->atom->nlocal;
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int id,offset;
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for (int i = 0; i < nlocal; i++) {
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id = tag[i];
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offset = 3*(id-1);
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copy[offset+0] = x[i][0];
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copy[offset+1] = x[i][1];
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copy[offset+2] = x[i][2];
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}
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MPI_Allreduce(copy,coords,3*natoms,MPI_DOUBLE,MPI_SUM,lammps->world);
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delete [] copy;
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}
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/* ---------------------------------------------------------------------- */
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void lammps_put_coords(void *ptr, double *coords)
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{
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LAMMPS *lammps = (LAMMPS *) ptr;
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int natoms = static_cast<int> (lammps->atom->natoms);
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double **x = lammps->atom->x;
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int m,offset;
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for (int i = 0; i < natoms; i++) {
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if ((m = lammps->atom->map(i+1)) >= 0) {
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offset = 3*i;
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x[m][0] = coords[offset+0];
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x[m][1] = coords[offset+1];
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x[m][2] = coords[offset+2];
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}
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}
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}
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