Unverified Commit db9543ed authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

use more common coding patterns, set maxexchange, use correct argument conversion functions

parent cee7cd5f

src/USER-QTB/fix_qtb.cpp

+24 −19
Original line number Diff line number Diff line
@@ -62,27 +62,34 @@ FixQTB::FixQTB(LAMMPS *lmp, int narg, char **arg) : 
  while (iarg < narg) {

    if (strcmp(arg[iarg],"temp") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");

      t_target = atof(arg[iarg+1]); if (t_target < 0.0) error->all(FLERR,"Fix qtb temp must be >= 0.0");

      t_target = force->numeric(FLERR,arg[iarg+1]);

      if (t_target < 0.0) error->all(FLERR,"Fix qtb temp must be >= 0.0");

      iarg += 2;

    } else if (strcmp(arg[iarg],"damp") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");

      t_period = atof(arg[iarg+1]); if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); fric_coef = 1/t_period;

      t_period = force->numeric(FLERR,arg[iarg+1]);

      if (t_period <= 0.0) error->all(FLERR,"Fix qtb damp must be > 0.0"); fric_coef = 1/t_period;

      iarg += 2;

    } else if (strcmp(arg[iarg],"seed") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");

      seed = atof(arg[iarg+1]); if (seed <= 0) error->all(FLERR,"Illegal fix qtb command");

      seed = force->inumeric(FLERR,arg[iarg+1]);

      if (seed <= 0) error->all(FLERR,"Illegal fix qtb command");

      iarg += 2;

    } else if (strcmp(arg[iarg],"f_max") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");

      f_max = atof(arg[iarg+1]); if (f_max <= 0) error->all(FLERR,"Illegal fix qtb command");

      f_max = force->numeric(FLERR,arg[iarg+1]);

      if (f_max <= 0) error->all(FLERR,"Illegal fix qtb command");

      iarg += 2;

    } else if (strcmp(arg[iarg],"N_f") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix qtb command");

      N_f = atof(arg[iarg+1]); if (N_f <= 0) error->all(FLERR,"Illegal fix qtb command");

      N_f = force->inumeric(FLERR,arg[iarg+1]);

      if (N_f <= 0) error->all(FLERR,"Illegal fix qtb command");

      iarg += 2;

    } else error->all(FLERR,"Illegal fix qtb command");

  }



  maxexchange = 6*N_f+3;



  // allocate qtb

  gfactor1 = NULL;

  gfactor3 = NULL;
@@ -105,10 +112,6 @@ FixQTB::FixQTB(LAMMPS *lmp, int narg, char **arg) : 
  // allocate random-arrays and fran

  grow_arrays(atom->nmax);

  atom->add_callback(0);

  // memory->create(random_array_0,atom->nmax+300,2*N_f,"qtb:random_array_0");

  // memory->create(random_array_1,atom->nmax+300,2*N_f,"qtb:random_array_1");

  // memory->create(random_array_2,atom->nmax+300,2*N_f,"qtb:random_array_2");

  // memory->create(fran,atom->nmax+300,3,"qtb:fran");



  // allocate omega_H and time_H

  memory->create(omega_H,2*N_f,"qtb:omega_H");
@@ -404,11 +407,12 @@ void FixQTB::copy_arrays(int i, int j, int /*delflag*/) 
------------------------------------------------------------------------- */

int FixQTB::pack_exchange(int i, double *buf)

{

  for (int m = 0; m < 2*N_f; m++) buf[m] = random_array_0[i][m];

  for (int m = 0; m < 2*N_f; m++) buf[m+2*N_f] = random_array_1[i][m];

  for (int m = 0; m < 2*N_f; m++) buf[m+4*N_f] = random_array_2[i][m];

  for (int m = 0; m < 3; m++) buf[m+6*N_f] = fran[i][m];

  return 6*N_f+3;

  int n = 0;

  for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_0[i][m];

  for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_1[i][m];

  for (int m = 0; m < 2*N_f; m++) buf[n++] = random_array_2[i][m];

  for (int m = 0; m < 3; m++) buf[n++] = fran[i][m];

  return n;

}



/* ----------------------------------------------------------------------
@@ -416,9 +420,10 @@ int FixQTB::pack_exchange(int i, double *buf) 
------------------------------------------------------------------------- */

int FixQTB::unpack_exchange(int nlocal, double *buf)

{

  for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[m];

  for (int m = 0; m < 2*N_f; m++) random_array_1[nlocal][m] = buf[m+2*N_f];

  for (int m = 0; m < 2*N_f; m++) random_array_2[nlocal][m] = buf[m+4*N_f];

  for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[m+6*N_f];

  return 6*N_f+3;

  int n = 0;

  for (int m = 0; m < 2*N_f; m++) random_array_0[nlocal][m] = buf[n++];

  for (int m = 0; m < 2*N_f; m++) random_array_1[nlocal][m] = buf[n++];

  for (int m = 0; m < 2*N_f; m++) random_array_2[nlocal][m] = buf[n++];

  for (int m = 0; m < 3; m++) fran[nlocal][m] = buf[n++];

  return n;

}

src/USER-QTB/fix_qtb.h

+14 −13
Original line number Diff line number Diff line
@@ -60,7 +60,8 @@ class FixQTB : public Fix { 
  class RanMars *random;        // random number generator

  double *gfactor1,*gfactor3;   // factors of frictions and random forces

  double *omega_H,*time_H;      // H gives the desired power spectrum

  double **random_array_0, **random_array_1, **random_array_2;  // random number arrays give independence between atoms and directions

  // random number arrays give independence between atoms and directions

  double **random_array_0, **random_array_1, **random_array_2;

  int nlevels_respa;

  double **fran, fsum[3], fsumall[3]; // random forces and their sums

};

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