Ejemplos de obsstat_realloc_and_clear en C++ (Cpp)

Ejemplo n.º 1

Archivo: pressure.c Proyecto: rafaelbordin/espresso

void init_p_tensor(Observable_stat *stat)
{
    int n_pre, n_non_bonded, n_coulomb, n_dipolar;

  n_pre        = 1;
  n_non_bonded = (n_particle_types*(n_particle_types+1))/2;

  n_coulomb = 0;
  n_dipolar = 0;

#ifdef ELECTROSTATICS
  switch (coulomb.method) {
  case COULOMB_NONE: n_coulomb = 0; break;
  case COULOMB_P3M:  n_coulomb = 2; break;
  default: n_coulomb  = 1;
  }
#endif
  
#ifdef DIPOLES
  switch (coulomb.Dmethod) {
  case DIPOLAR_NONE: n_dipolar = 0; break;
  case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:  n_dipolar = 0; break;
  case DIPOLAR_DS:  n_dipolar = 0; break;
  case DIPOLAR_P3M:  n_dipolar = 2; break;
  }
#endif

  obsstat_realloc_and_clear(stat, n_pre, n_bonded_ia, n_non_bonded, n_coulomb, n_dipolar, 9);
  stat->init_status = 0;
}

Ejemplo n.º 2

Archivo: energy.cpp Proyecto: KonradBreitsprecher/espresso

void init_energies(Observable_stat *stat)
{
    int n_pre, n_non_bonded, n_coulomb, n_dipolar;

  n_pre        = 1;
  n_non_bonded = (n_particle_types*(n_particle_types+1))/2;

  n_coulomb    = 0;
#ifdef ELECTROSTATICS
  switch (coulomb.method) {
  case COULOMB_NONE:  n_coulomb = 0; break;
#ifdef P3M
  case COULOMB_ELC_P3M: n_coulomb = 3; break;
  case COULOMB_P3M_GPU:
  case COULOMB_P3M:   n_coulomb = 2; break;
#endif
#ifdef SCAFACOS
  case COULOMB_SCAFACOS: n_coulomb =2; break;
#endif 
  default: n_coulomb  = 1;
  }
#endif

  n_dipolar    = 0;
#ifdef DIPOLES

  switch (coulomb.Dmethod) {
  case DIPOLAR_NONE:  n_dipolar = 1; break;
#ifdef DP3M
  case DIPOLAR_MDLC_P3M: n_dipolar=3; break;
  case DIPOLAR_P3M:   n_dipolar = 2; break;
#endif
  case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:   n_dipolar = 2; break;
 case DIPOLAR_MDLC_DS: n_dipolar=3; break;
 case DIPOLAR_DS:   n_dipolar = 2; break;
 case DIPOLAR_DS_GPU:   n_dipolar = 2; break;
#ifdef SCAFACOS_DIPOLES
 case DIPOLAR_SCAFACOS:   n_dipolar = 2; break;
#endif
  }

#endif

  obsstat_realloc_and_clear(stat, n_pre, n_bonded_ia, n_non_bonded, n_coulomb, n_dipolar, 0, 1);
  stat->init_status = 0;

  external_potential_init_energies();
}

Ejemplo n.º 3

Archivo: pressure.cpp Proyecto: Ammar-85/espresso

void init_virials(Observable_stat *stat)
{
    // Determine number of contribution for different interaction types
    // bonded, nonbonded, coulomb, dipolar, rigid bodies
    int n_pre, n_non_bonded, n_coulomb, n_dipolar,n_vsr;

  n_pre        = 1;
  n_non_bonded = (n_particle_types*(n_particle_types+1))/2;

  n_coulomb    = 0;
  n_dipolar    = 0;
  n_vsr=0;

#ifdef ELECTROSTATICS
  switch (coulomb.method) {
  case COULOMB_NONE: n_coulomb = 0; break;
  case COULOMB_P3M_GPU:
  case COULOMB_P3M:  n_coulomb = 2; break;
  default: n_coulomb  = 1;
  }
#endif
#ifdef DIPOLES
  switch (coulomb.Dmethod) {
  case DIPOLAR_NONE:  n_dipolar = 0; break;
  case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:  n_dipolar = 0; break;
  case DIPOLAR_DS:  n_dipolar = 0; break;
  case DIPOLAR_P3M:   n_dipolar = 2; break;
  default:
      n_dipolar = 0;
      break;
  }
#endif
#ifdef VIRTUAL_SITES_RELATIVE
  // rigid bodies 
  n_vsr=1;
#endif


  // Allocate memory for the data
  obsstat_realloc_and_clear(stat, n_pre, n_bonded_ia, n_non_bonded, n_coulomb, n_dipolar, n_vsr, 1);
  stat->init_status = 0;
}