git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@26 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/library.cpp

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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.
+------------------------------------------------------------------------- */
+
+// LAMMPS as a library that can be called from another program
+// C-style interface
+
+#include "mpi.h"
+#include "library.h"
+#include "lammps.h"
+#include "input.h"
+#include "atom.h"
+
+// variable visible to all library functions
+
+LAMMPS *lammps;
+
+/* ---------------------------------------------------------------------- */
+
+void lammps_open(int argc, char **argv, MPI_Comm communicator)
+{
+  lammps = new LAMMPS();
+  lammps->open(argc,argv,communicator);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void lammps_close()
+{
+  lammps->close();
+  delete lammps;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void lammps_file(char *str)
+{
+  lammps->input->file(str);
+}
+
+/* ---------------------------------------------------------------------- */
+
+char *lammps_command(char *str)
+{
+  return lammps->input->one(str);
+}
+
+/* ---------------------------------------------------------------------- */
+/* ---------------------------------------------------------------------- */
+/* ---------------------------------------------------------------------- */
+
+/* ---------------------------------------------------------------------- */
+
+int lammps_get_natoms()
+{
+  int natoms = static_cast<int> (lammps->atom->natoms);
+  return natoms;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void lammps_get_coords(double *coords)
+{
+  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(const double *coords)
+{
+  int natoms = static_cast<int> (lammps->atom->natoms);
+
+  double **x = lammps->atom->x;
+  int nlocal = lammps->atom->nlocal;
+
+  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];
+    }
+  }
+}