113 lines
3.0 KiB
C++
113 lines
3.0 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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www.cs.sandia.gov/~sjplimp/lammps.html
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Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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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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// LAMMPS as a library that can be called from another program
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// C-style interface
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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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// variable visible to all library functions
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LAMMPS *lammps;
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/* ---------------------------------------------------------------------- */
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void lammps_open(int argc, char **argv, MPI_Comm communicator)
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{
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lammps = new LAMMPS();
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lammps->open(argc,argv,communicator);
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}
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/* ---------------------------------------------------------------------- */
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void lammps_close()
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{
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lammps->close();
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delete lammps;
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}
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/* ---------------------------------------------------------------------- */
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void lammps_file(char *str)
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{
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lammps->input->file(str);
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}
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/* ---------------------------------------------------------------------- */
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char *lammps_command(char *str)
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{
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return lammps->input->one(str);
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}
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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int lammps_get_natoms()
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{
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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(double *coords)
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{
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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(double *coords)
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{
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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 nlocal = lammps->atom->nlocal;
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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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