git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1606 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/GRANULAR/Install.csh

@@ -6,7 +6,6 @@ if ($1 == 1) then
 
   cp atom_vec_granular.cpp ..
   cp fix_freeze.cpp ..
-  cp fix_nve_gran.cpp ..
   cp fix_pour.cpp ..
   cp fix_wall_gran.cpp ..
   cp pair_gran_hertzian.cpp ..
@@ -15,7 +14,6 @@ if ($1 == 1) then
 
   cp atom_vec_granular.h ..
   cp fix_freeze.h ..
-  cp fix_nve_gran.h ..
   cp fix_pour.h ..
   cp fix_wall_gran.h ..
   cp pair_gran_hertzian.h ..
@@ -29,7 +27,6 @@ else if ($1 == 0) then
 
   rm ../atom_vec_granular.cpp
   rm ../fix_freeze.cpp
-  rm ../fix_nve_gran.cpp
   rm ../fix_pour.cpp
   rm ../fix_wall_gran.cpp
   rm ../pair_gran_hertzian.cpp
@@ -38,7 +35,6 @@ else if ($1 == 0) then
 
   rm ../atom_vec_granular.h
   rm ../fix_freeze.h
-  rm ../fix_nve_gran.h
   rm ../fix_pour.h
   rm ../fix_wall_gran.h
   rm ../pair_gran_hertzian.h

src/GRANULAR/fix_nve_gran.cpp

@@ -1,141 +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 "stdio.h"
-#include "string.h"
-#include "fix_nve_gran.h"
-#include "atom.h"
-#include "update.h"
-#include "force.h"
-#include "domain.h"
-#include "error.h"
-
-using namespace LAMMPS_NS;
-
-// moments of inertia for sphere and disk
-
-#define INERTIA3D 0.4
-#define INERTIA2D 0.5
-
-/* ---------------------------------------------------------------------- */
-
-FixNVEGran::FixNVEGran(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg)
-{
-  if (narg != 3) error->all("Illegal fix nve/gran command");
-
-  if (!atom->xorient_flag || !atom->omega_flag || !atom->torque_flag)
-    error->all("Fix nve/gran requires atom attributes "
-	       "xorient, omega, torque");
-}
-
-/* ---------------------------------------------------------------------- */
-
-int FixNVEGran::setmask()
-{
-  int mask = 0;
-  mask |= INITIAL_INTEGRATE;
-  mask |= FINAL_INTEGRATE;
-  return mask;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixNVEGran::init()
-{
-  dtv = update->dt;
-  dtf = 0.5 * update->dt * force->ftm2v;
-  if (domain->dimension == 3) dtfrotate = dtf / INERTIA3D;
-  else dtfrotate = dtf / INERTIA2D;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixNVEGran::initial_integrate(int vflag)
-{
-  double dtfm;
-
-  double **x = atom->x;
-  double **v = atom->v;
-  double **f = atom->f;
-  double **xorient = atom->xorient;
-  double **omega = atom->omega;
-  double **torque = atom->torque;
-  double *rmass = atom->rmass;
-  double *radius = atom->radius;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) {
-      dtfm = dtf / rmass[i];
-      v[i][0] += dtfm * f[i][0];
-      v[i][1] += dtfm * f[i][1];
-      v[i][2] += dtfm * f[i][2];
-      x[i][0] += dtv * v[i][0];
-      x[i][1] += dtv * v[i][1];
-      x[i][2] += dtv * v[i][2];
-
-      dtfm = dtfrotate / (radius[i]*radius[i]*rmass[i]);
-      omega[i][0] += dtfm * torque[i][0];
-      omega[i][1] += dtfm * torque[i][1];
-      omega[i][2] += dtfm * torque[i][2];
-      xorient[i][0] += dtv * omega[i][0];
-      xorient[i][1] += dtv * omega[i][1];
-      xorient[i][2] += dtv * omega[i][2];
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixNVEGran::final_integrate()
-{
-  double dtfm;
-
-  double **v = atom->v;
-  double **f = atom->f;
-  double **omega = atom->omega;
-  double **torque = atom->torque;
-  double *rmass = atom->rmass;
-  double *radius = atom->radius;
-  int *mask = atom->mask;
-  int nlocal = atom->nlocal;
-  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
-
-  for (int i = 0; i < nlocal; i++) {
-    if (mask[i] & groupbit) {
-      dtfm = dtf / rmass[i];
-      v[i][0] += dtfm * f[i][0];
-      v[i][1] += dtfm * f[i][1];
-      v[i][2] += dtfm * f[i][2];
-
-      dtfm = dtfrotate / (radius[i]*radius[i]*rmass[i]);
-      omega[i][0] += dtfm * torque[i][0];
-      omega[i][1] += dtfm * torque[i][1];
-      omega[i][2] += dtfm * torque[i][2];
-    }
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixNVEGran::reset_dt()
-{
-  dtv = update->dt;
-  dtf = 0.5 * update->dt * force->ftm2v;
-  if (domain->dimension == 3) dtfrotate = dtf / INERTIA3D;
-  else dtfrotate = dtf / INERTIA2D;
-}
-

src/GRANULAR/fix_nve_gran.h

@@ -1,36 +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.
-------------------------------------------------------------------------- */
-
-#ifndef FIX_NVE_GRAN_H
-#define FIX_NVE_GRAN_H
-
-#include "fix.h"
-
-namespace LAMMPS_NS {
-
-class FixNVEGran : public Fix {
- public:
-  FixNVEGran(class LAMMPS *, int, char **);
-  int setmask();
-  void init();
-  void initial_integrate(int);
-  void final_integrate();
-  void reset_dt();
-
- private:
-  double dtv,dtf,dtfrotate;
-};
-
-}
-
-#endif

src/GRANULAR/style_granular.h

@@ -21,7 +21,6 @@ AtomStyle(granular,AtomVecGranular)
 
 #ifdef FixInclude
 #include "fix_freeze.h"
-#include "fix_nve_gran.h"
 #include "fix_pour.h"
 #include "fix_shear_history.h"
 #include "fix_wall_gran.h"
@@ -29,7 +28,6 @@ AtomStyle(granular,AtomVecGranular)
 
 #ifdef FixClass
 FixStyle(freeze,FixFreeze)
-FixStyle(nve/gran,FixNVEGran)
 FixStyle(pour,FixPour)
 FixStyle(SHEAR_HISTORY,FixShearHistory)
 FixStyle(wall/gran,FixWallGran)