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);
+}

src/compute_pair.h

@@ -0,0 +1,43 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(pair,ComputePair)
+
+#else
+
+#ifndef LMP_COMPUTE_PAIR_H
+#define LMP_COMPUTE_PAIR_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputePair : public Compute {
+ public:
+  ComputePair(class LAMMPS *, int, char **);
+  ~ComputePair();
+  void init() {}
+  void compute_vector();
+
+ private:
+  int npair;
+  class Pair *pair;
+  double *one;
+};
+
+}
+
+#endif
+#endif

src/pair.cpp

@@ -55,6 +55,8 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   respa_enable = 0;
   one_coeff = 0;
   no_virial_compute = 0;
+  nextra = 0;
+  pvector = NULL;
 
   // pair_modify settings
 

src/pair.h

@@ -43,6 +43,9 @@ class Pair : protected Pointers {
   double etail,ptail;            // energy/pressure tail corrections
   double etail_ij,ptail_ij;
 
+  int nextra;                    // # of extra quantities pair style calculates
+  double *pvector;               // vector of extra pair quantities
+
   class NeighList *list;         // standard neighbor list used by most pairs
   class NeighList *listhalf;     // half list used by some pairs
   class NeighList *listfull;     // full list used by some pairs