LIGGGHTS-PFM/src/fix_heat_gran.cpp

/* ----------------------------------------------------------------------
   LIGGGHTS - LAMMPS Improved for General Granular and Granular Heat
   Transfer Simulations

   LIGGGHTS is part of the CFDEMproject
   www.liggghts.com | www.cfdem.com

   Christoph Kloss, christoph.kloss@cfdem.com
   Copyright 2009-2012 JKU Linz
   Copyright 2012-     DCS Computing GmbH, Linz

   LIGGGHTS is based on LAMMPS
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   http://lammps.sandia.gov, Sandia National Laboratories
   Steve Plimpton, sjplimp@sandia.gov

   This software is distributed under the GNU General Public License.

   See the README file in the top-level directory.
------------------------------------------------------------------------- */

#include "fix_heat_gran.h"

#include "atom.h"
#include "fix_property_atom.h"
#include "fix_scalar_transport_equation.h"
#include "force.h"
#include "group.h"
#include "math_extra.h"
#include "modify.h"
#include "pair_gran.h"
#include <stdlib.h>

using namespace LAMMPS_NS;
using namespace FixConst;

/* ---------------------------------------------------------------------- */

FixHeatGran::FixHeatGran(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg){

  if ((!atom->radius_flag)||(!atom->rmass_flag)) error->all(FLERR,"Fix heat/gran needs per particle radius and mass");

  if (narg < 5)
    error->fix_error(FLERR,this,"not enough arguments");

  int iarg = 3;

  if(strcmp(arg[iarg++],"initial_temperature"))
    error->fix_error(FLERR,this,"expecting keyword 'initial_temperature'");
  T0 = atof(arg[iarg++]);

  fix_temp = fix_heatFlux = fix_heatSource = NULL;
  fix_ste = NULL;
  fix_directionalHeatFlux = NULL;
  peratom_flag = 1;      //NP 0/1 if per-atom data is stored
  size_peratom_cols = 0; //NP 0 = scalar, N = columns in peratom array
  peratom_freq = 1;

  scalar_flag = 1; //NP total thermal energy computed
  global_freq = 1; //NP available always

  cpl = NULL;
}

/* ---------------------------------------------------------------------- */

void FixHeatGran::post_create()
{
  // register directional flux
  fix_directionalHeatFlux = static_cast<FixPropertyAtom*>(modify->find_fix_property("directionalHeatFlux","property/atom","vector",3,0,this->style,false));
  if(!fix_directionalHeatFlux)
  {
    const char* fixarg[11];
    fixarg[0]="directionalHeatFlux";
    fixarg[1]="all";
    fixarg[2]="property/atom";
    fixarg[3]="directionalHeatFlux";
    fixarg[4]="vector";
    fixarg[5]="no";
    fixarg[6]="yes";
    fixarg[7]="no";
    fixarg[8]="0.";
    fixarg[9]="0.";
    fixarg[10]="0.";
    fix_directionalHeatFlux = modify->add_fix_property_atom(11,const_cast<char**>(fixarg),style);
  }

  fix_ste = modify->find_fix_scalar_transport_equation("heattransfer");
  if(!fix_ste)
  {
    const char * newarg[15];
    newarg[0] = "ste_heattransfer";
    newarg[1] = group->names[igroup];
    newarg[2] = "transportequation/scalar";
    newarg[3] = "equation_id";
    newarg[4] = "heattransfer";
    newarg[5] = "quantity";
    newarg[6] = "Temp";
    newarg[7] = "default_value";
    char arg8[30];
    sprintf(arg8,"%f",T0);
    newarg[8] = arg8;
    newarg[9] = "flux_quantity";
    newarg[10] = "heatFlux";
    newarg[11] = "source_quantity";
    newarg[12] = "heatSource";
    newarg[13] = "capacity_quantity";
    newarg[14] = "thermalCapacity";
    modify->add_fix(15,(char**)newarg);
  }
}

/* ---------------------------------------------------------------------- */

void FixHeatGran::updatePtrs(){

  Temp = fix_temp->vector_atom;
  vector_atom = Temp; //NP so that it is possible to access it from the input script

  heatFlux = fix_heatFlux->vector_atom;
  heatSource = fix_heatSource->vector_atom;
  directionalHeatFlux = fix_directionalHeatFlux->array_atom;
}

/* ---------------------------------------------------------------------- */

void FixHeatGran::init()
{

  if (!atom->radius_flag || !atom->rmass_flag)
    error->all(FLERR,"Please use a granular atom style for fix heat/gran");

    // check if a fix of this style already exists
  if(modify->n_fixes_style(style) > 1)
    error->fix_error(FLERR,this,"cannot have more than one fix of this style");

  if(!force->pair_match("gran", 0))
    error->fix_error(FLERR,this,"needs a granular pair style to be used");

  pair_gran = static_cast<PairGran*>(force->pair_match("gran", 0));
  history_flag = pair_gran->is_history();

  fix_ste = modify->find_fix_scalar_transport_equation("heattransfer");
  if(!fix_ste) error->fix_error(FLERR,this,"needs a fix transportequation/scalar to work with");

  fix_temp = static_cast<FixPropertyAtom*>(modify->find_fix_property("Temp","property/atom","scalar",0,0,style));
  fix_heatFlux = static_cast<FixPropertyAtom*>(modify->find_fix_property("heatFlux","property/atom","scalar",0,0,style));
  fix_heatSource = static_cast<FixPropertyAtom*>(modify->find_fix_property("heatSource","property/atom","scalar",0,0,style));
  fix_directionalHeatFlux = static_cast<FixPropertyAtom*>(modify->find_fix_property("directionalHeatFlux","property/atom","vector",0,0,style));

  updatePtrs();
}

/* ---------------------------------------------------------------------- */

int FixHeatGran::setmask()
{
  int mask = 0;
  mask |= INITIAL_INTEGRATE;
  return mask;
}

/* ---------------------------------------------------------------------- */

void FixHeatGran::initial_integrate(int vflag)
{
  updatePtrs();

  //reset heat flux
  //sources are not reset
  int *mask = atom->mask;
  int nlocal = atom->nlocal;

  for (int i = 0; i < nlocal; i++)
  {
     if (mask[i] & groupbit)
     {
        directionalHeatFlux[i][0] = 0.;
        directionalHeatFlux[i][1] = 0.;
        directionalHeatFlux[i][2] = 0.;
     }
  }

  //update ghosts
  fix_directionalHeatFlux->do_forward_comm();
}

/* ---------------------------------------------------------------------- */

double FixHeatGran::compute_scalar()
{
    return fix_ste->compute_scalar();
}

/* ---------------------------------------------------------------------- */

void FixHeatGran::cpl_evaluate(class ComputePairGranLocal * cpl){

  char *mystyle = style;
  char *emsg = new char[100];
  sprintf(emsg, "Fix %s does not implement cpl_evaluate().\n", mystyle);
  error->all(FLERR, emsg);

}

/* ---------------------------------------------------------------------- */

void FixHeatGran::register_compute_pair_local(class ComputePairGranLocal *ptr){

  char *mystyle = style;
  char *emsg = new char[100];
  sprintf(emsg, "Fix %s does not implement register_compute_pair_local().\n", mystyle);
  error->all(FLERR, emsg);

}

/* ---------------------------------------------------------------------- */

void FixHeatGran::unregister_compute_pair_local(class ComputePairGranLocal *ptr){

  char *mystyle = style;
  char *emsg = new char[100];
  sprintf(emsg, "Fix %s does not implement unregister_compute_pair_local().\n", mystyle);
  error->all(FLERR, emsg);

}