Commit c939c912 authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1606 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 8d4819a0

src/GRANULAR/Install.csh

+0 −4
Original line number Diff line number Diff line
@@ -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

deleted100644 → 0
+0 −141
Original line number Diff line number Diff line 
/* ----------------------------------------------------------------------

   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

deleted100644 → 0
+0 −36
Original line number Diff line number Diff line 
/* ----------------------------------------------------------------------

   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

+0 −2
Original line number Diff line number Diff line
@@ -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)

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