Exemplos de init_ghost_force em C++ (Cpp)

Exemplo n.º 1

Arquivo: forces.c Projeto: roehm/cython

void init_forces()
{
  Cell *cell;
  Particle *p;
  int np, c, i;

  /* The force initialization depends on the used thermostat and the
     thermodynamic ensemble */

#ifdef NPT
  /* reset virial part of instantaneous pressure */
  if(integ_switch == INTEG_METHOD_NPT_ISO)
    nptiso.p_vir[0] = nptiso.p_vir[1] = nptiso.p_vir[2] = 0.0;
#endif


  /* initialize forces with langevin thermostat forces
     or zero depending on the thermostat
     set torque to zero for all and rescale quaternions
  */
  for (c = 0; c < local_cells.n; c++) {
    cell = local_cells.cell[c];
    p  = cell->part;
    np = cell->n;
    for (i = 0; i < np; i++)
      init_local_particle_force(&p[i]);
  }
  
#ifdef ADRESS
#ifdef ADRESS_INIT
  /* update positions of atoms reinitialized when crossing from CG to hybrid zone
     done previously in init_local_particle_force */
  ghost_communicator(&cell_structure.update_ghost_pos_comm);
#endif
#endif

  /* initialize ghost forces with zero
     set torque to zero for all and rescale quaternions
  */
  for (c = 0; c < ghost_cells.n; c++) {
    cell = ghost_cells.cell[c];
    p  = cell->part;
    np = cell->n;
    for (i = 0; i < np; i++)
      init_ghost_force(&p[i]);
  }
   
#ifdef CONSTRAINTS
  init_constraint_forces();
#endif
}

Exemplo n.º 2

Arquivo: forces.c Projeto: roehm/cython

void init_forces_ghosts()
{
  Cell *cell;
  Particle *p;
  int np, c, i;

  for (c = 0; c < ghost_cells.n; c++) {
    cell = ghost_cells.cell[c];
    p  = cell->part;
    np = cell->n;
    for (i = 0; i < np; i++)
      init_ghost_force(&p[i]);
  }
}

Exemplo n.º 3

Arquivo: forces.cpp Projeto: Smiljanic/espresso

void init_forces()
{
  Cell *cell;
  Particle *p;
  int np, c, i;

  /* The force initialization depends on the used thermostat and the
     thermodynamic ensemble */

#ifdef NPT
  /* reset virial part of instantaneous pressure */
  if(integ_switch == INTEG_METHOD_NPT_ISO) 
    nptiso.p_vir[0] = nptiso.p_vir[1] = nptiso.p_vir[2] = 0.0;
#endif


  /* initialize forces with langevin thermostat forces
     or zero depending on the thermostat
     set torque to zero for all and rescale quaternions
  */
  for (c = 0; c < local_cells.n; c++) {
    cell = local_cells.cell[c];
    p  = cell->part;
    np = cell->n;
    for (i = 0; i < np; i++)
      init_local_particle_force(&p[i]);
  }

  /* initialize ghost forces with zero
     set torque to zero for all and rescale quaternions
  */
  for (c = 0; c < ghost_cells.n; c++) {
    cell = ghost_cells.cell[c];
    p  = cell->part;
    np = cell->n;
    for (i = 0; i < np; i++)
      init_ghost_force(&p[i]);
  }

#ifdef CONSTRAINTS
  init_constraint_forces();
#endif
}