git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1639 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_ke.cpp

@@ -0,0 +1,74 @@
+/* ----------------------------------------------------------------------
+   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 "compute_ke.h"
+#include "atom.h"
+#include "force.h"
+#include "domain.h"
+#include "group.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define INVOKED_SCALAR 1
+
+/* ---------------------------------------------------------------------- */
+
+ComputeKE::ComputeKE(LAMMPS *lmp, int narg, char **arg) :
+  Compute(lmp, narg, arg)
+{
+  if (narg != 3) error->all("Illegal compute ke command");
+
+  scalar_flag = 1;
+  extscalar = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ComputeKE::init()
+{
+  pfactor = 0.5 * force->mvv2e;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double ComputeKE::compute_scalar()
+{
+  invoked |= INVOKED_SCALAR;
+
+  double **v = atom->v;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *mask = atom->mask;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+
+  double ke = 0.0;
+
+  if (mass) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit)
+	ke += mass[type[i]] * 
+	  (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
+	  
+  } else {
+    for (int i = 0; i < nlocal; i++) 
+      if (mask[i] & groupbit)
+	ke += rmass[i] * (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]);
+  }
+
+  MPI_Allreduce(&ke,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
+  scalar *= pfactor;
+  return scalar;
+}

src/compute_ke.h

@@ -0,0 +1,33 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifndef COMPUTE_KE_H
+#define COMPUTE_KE_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeKE : public Compute {
+ public:
+  ComputeKE(class LAMMPS *, int, char **);
+  void init();
+  double compute_scalar();
+
+ private:
+  double pfactor;
+};
+
+}
+
+#endif

src/style.h

@@ -80,6 +80,7 @@ CommandStyle(write_restart,WriteRestart)
 #include "compute_coord_atom.h"
 #include "compute_displace_atom.h"
 #include "compute_group_group.h"
+#include "compute_ke.h"
 #include "compute_ke_atom.h"
 #include "compute_pe.h"
 #include "compute_pe_atom.h"
@@ -101,6 +102,7 @@ ComputeStyle(centro/atom,ComputeCentroAtom)
 ComputeStyle(coord/atom,ComputeCoordAtom)
 ComputeStyle(displace/atom,ComputeDisplaceAtom)
 ComputeStyle(group/group,ComputeGroupGroup)
+ComputeStyle(ke,ComputeKE)
 ComputeStyle(ke/atom,ComputeKEAtom)
 ComputeStyle(pe,ComputePE)
 ComputeStyle(pe/atom,ComputePEAtom)