git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5058 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_pair.cpp

@@ -0,0 +1,69 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#include "mpi.h"
+#include "string.h"
+#include "compute_pair.h"
+#include "update.h"
+#include "force.h"
+#include "pair.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) : 
+  Compute(lmp, narg, arg)
+{
+  if (narg != 4) error->all("Illegal compute pair command");
+  if (igroup) error->all("Compute pair must use group all");
+
+  pair = force->pair_match(arg[3],1);
+  if (!pair) error->all("Unrecognized pair style in compute pair command");
+  npair = pair->nextra;
+  if (!npair) 
+    error->all("Pair style in compute pair command stores no values");
+
+  // settings
+
+  vector_flag = 1;
+  size_vector = npair;
+  extvector = 1;
+  peflag = 1;
+  timeflag = 1;
+
+  one = new double[npair];
+  vector = new double[npair];
+}
+
+/* ---------------------------------------------------------------------- */
+
+ComputePair::~ComputePair()
+{
+  delete [] one;
+  delete [] vector;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputePair::compute_vector()
+{
+  invoked_vector = update->ntimestep;
+  if (update->eflag_global != invoked_vector)
+    error->all("Energy was not tallied on needed timestep");
+
+  for (int i = 0; i < npair; i++)
+    one[i] = pair->pvector[i];
+  MPI_Allreduce(one,vector,npair,MPI_DOUBLE,MPI_SUM,world);
+}