Moved compute_vsum into fix_msst

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4282 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/SHOCK/Install.sh

@@ -3,17 +3,13 @@
 if (test $1 = 1) then
 
   cp fix_msst.cpp ..
-  cp compute_vsum.cpp ..
 
   cp fix_msst.h ..
-  cp compute_vsum.h ..
 
 elif (test $1 = 0) then
 
   rm ../fix_msst.cpp
-  rm ../compute_vsum.cpp
 
   rm ../fix_msst.h
-  rm ../compute_vsum.h
 
 fi

src/SHOCK/compute_vsum.cpp

@@ -1,77 +0,0 @@
-/* ----------------------------------------------------------------------
-   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_vsum.h"
-#include "atom.h"
-#include "force.h"
-#include "modify.h"
-#include "fix.h"
-#include "group.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-/* ---------------------------------------------------------------------- */
-
-ComputeVsum::ComputeVsum(LAMMPS *lmp, int narg, char **arg) : 
-  Compute(lmp, narg, arg)
-{
-  if (narg != 3) error->all("Illegal compute temp command");
-
-  scalar_flag = vector_flag = 1;
-  size_vector = 6;
-  extscalar = 0;
-  tempflag = 1;
-
-  vector = new double[6];
-}
-
-/* ---------------------------------------------------------------------- */
-
-ComputeVsum::~ComputeVsum()
-{
-  delete [] vector;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void ComputeVsum::init()
-{
-  ;
-}
-
-/* ---------------------------------------------------------------------- */
-
-/* ---------------------------------------------------------------------- */
-
-double ComputeVsum::compute_scalar()
-{
-  double **v = atom->v;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-
-  double t = 0.0;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) {
-      t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) ;
-    }
-  }
-
-  MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world);
-  return scalar;
-}
-
-/* ---------------------------------------------------------------------- */
-

src/SHOCK/compute_vsum.h

@@ -1,42 +0,0 @@
-/* ----------------------------------------------------------------------
-   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.
-------------------------------------------------------------------------- */
-
-// Compute the sum of the squared velocities, without usual mass terms
-// for the kinetic energy.  This is used for the MSST (Larry Fried).
-
-#ifdef COMPUTE_CLASS
-
-ComputeStyle(vsum,ComputeVsum)
-
-#else
-
-#ifndef COMPUTE_VSUM_H
-#define COMPUTE_VSUM_H
-
-#include "compute.h"
-
-namespace LAMMPS_NS {
-
-class ComputeVsum : public Compute {
- public:
-  ComputeVsum(class LAMMPS *, int, char **);
-  ~ComputeVsum();
-  void init();
-  double compute_scalar();
-
-};
-
-}
-
-#endif
-#endif

src/SHOCK/fix_msst.cpp

@@ -247,20 +247,6 @@ FixMSST::FixMSST(LAMMPS *lmp, int narg, char **arg) :
   delete [] newarg;
   peflag = 1;
 
-  // add a compute for the sum of the squared velocities.
-
-  n = strlen(id) + 6;
-  id_vsum = new char[n];
-  strcpy(id_vsum,id);
-  strcat(id_vsum,"_vsum");
-  newarg = new char*[3];
-  newarg[0] = id_vsum;
-  newarg[1] = "all";
-  newarg[2] = "vsum";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
-  vsflag = 1;
-
   // initialize the time derivative of the volume.
   omega[0] = omega[1] = omega[2] = 0.0;
   
@@ -286,12 +272,10 @@ FixMSST::~FixMSST()
   if (tflag) modify->delete_compute(id_temp);
   if (pflag) modify->delete_compute(id_press);
   if (peflag) modify->delete_compute(id_pe);
-  if (vsflag) modify->delete_compute(id_vsum);
 
   delete [] id_temp;
   delete [] id_press;
   delete [] id_pe;
-  delete [] id_vsum;
 
   for ( int j = 0; j < atoms_allocated; j++ ) {
     delete [] old_velocity[j];
@@ -332,10 +316,6 @@ void FixMSST::init()
   if (icompute < 0) error->all("PE ID for fix msst does not exist");
   pe = modify->compute[icompute];
 
-  icompute = modify->find_compute(id_vsum);
-  if ( icompute < 0 ) error->all("Vsum ID for fix msst does not exist");
-  vsum = modify->compute[icompute];
-
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
   dthalf = 0.5 * update->dt;
@@ -383,7 +363,7 @@ void FixMSST::setup(int vflag)
   temperature->compute_vector();
   pressure->compute_vector();
   couple();
-  velocity_sum = vsum->compute_scalar();
+  velocity_sum = compute_vsum();
 
   if ( v0_set == 0 ) {
     v0 = compute_vol();
@@ -531,7 +511,7 @@ void FixMSST::initial_integrate(int vflag)
   // propagate velocity sum 1/2 step by 
   // temporarily propagating the velocities.
 
-  velocity_sum = vsum->compute_scalar();
+  velocity_sum = compute_vsum();
   for (i = 0; i < nlocal; i++) {
     if (mask[i] & groupbit) {
       for ( k = 0; k < 3; k++ ) {
@@ -552,7 +532,7 @@ void FixMSST::initial_integrate(int vflag)
       }
     }
   }
-  velocity_sum = vsum->compute_scalar();
+  velocity_sum = compute_vsum();
 
   // reset the velocities.
 
@@ -665,7 +645,7 @@ void FixMSST::final_integrate()
 
   pressure->compute_vector();
   couple();
-  velocity_sum = vsum->compute_scalar();
+  velocity_sum = compute_vsum();
   vol = compute_vol();
 
   // propagate the time derivative of the volume 1/2 step at fixed V, r, rdot.
@@ -1025,3 +1005,23 @@ void FixMSST::check_alloc(int n)
   }
 }
 
+double FixMSST::compute_vsum()
+{
+  double vsum;
+
+  double **v = atom->v;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  double t = 0.0;
+
+  for (int i = 0; i < nlocal; i++) {
+    if (mask[i] & groupbit) {
+      t += (v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2]) ;
+    }
+  }
+
+  MPI_Allreduce(&t,&vsum,1,MPI_DOUBLE,MPI_SUM,world);
+  return vsum;
+}
+

src/SHOCK/fix_msst.h

@@ -66,11 +66,10 @@ class FixMSST : public Fix {
   int *rfix;                       // indices of rigid fixes
 
   char *id_temp,*id_press;         // Strings with identifiers of
-  char *id_vsum, *id_pe;           // created computes.
+  char *id_pe;                     // created computes.
 
   class Compute *temperature;      // Computes created to evaluate 
   class Compute *pressure;         // thermodynamic quantities.
-  class Compute *vsum; 
   class Compute *pe;
   int tflag,pflag,vsflag,peflag;   // Flags to keep track of computes that
                                    // were created.
@@ -100,6 +99,7 @@ class FixMSST : public Fix {
   double compute_rayleigh();
   double compute_lagrangian_speed();
   double compute_lagrangian_position();
+  double compute_vsum();
 };
 
 }