fix_set.cpp

#include "fix_set.h"
#include "mpi.h"
#include "math.h"
#include "stdio.h"
#include "string.h"
#include "stdlib.h"
#include "atom.h"
#include "domain.h"
#include "region.h"
#include "update.h"
#include "respa.h"
#include "modify.h"
#include "force.h"
#include "output.h"
#include "group.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
#include "variable.h"
#include "input.h"

using namespace LAMMPS_NS;
using namespace FixConst; //needed for L2.x

#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)

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

   vector_flag = 1;
   global_freq = 1;
   extvector = 1;

   int i=0;

   //parse command-line args
   if (narg < 9) error->all(FLERR,"Illegal fix SET command, usage: fix ID GRP set {EVERY} vx vy vz region {ID}"); //FLERR,
   nevery = atoi(arg[3]); //every n-th TS
   fprintf(screen,"FixSet %d : %s %s %s %s\n",narg, arg[0],arg[1],arg[2],arg[3],arg[4],arg[5],arg[6],arg[7],arg[8]);


    char *id;
    vx=atof(arg[4]);
    vy=atof(arg[5]);
    vz=atof(arg[6]);

    int n = strlen(arg[8]) + 1;
    id = new char[n];
    strcpy(id,arg[8]);
    iregion = domain->find_region(id);
    if (iregion == -1) error->all(FLERR,"Set region ID does not exist");
    delete [] id;

}

FixSet::~FixSet()
{
  if (atom) atom->delete_callback(id,0);
}

//tell the pipeline which functions should be invoked during run
int FixSet::setmask()
{
  int mask=0;
   mask |= END_OF_STEP; //needed for "nevery"
  return mask;
}

//runs every nevery steps
void FixSet::end_of_step()
{
 modify->addstep_compute(update->ntimestep + nevery);
 //do something
    int n=atom->nlocal;
    int cc=0;
    double **x = atom->x;

    for (int i = 0; i < n; i++)
      if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2])) {
    atom->v[i][0] = vx; //todo use v_ID here
    atom->v[i][1] = vy; //todo use v_ID here
    atom->v[i][2] = vz; //todo use v_ID here
    cc++;
      }
 //if (cc>0) printf("Hallo @step %d, seting %d/%d to %f atoms\n",update->ntimestep,cc,n,vz);
}