示例#1
0
void init_node_grid()
{
  grid_changed_n_nodes();
  cells_on_geometry_change(CELL_FLAG_GRIDCHANGED);
}
示例#2
0
void on_parameter_change(int field)
{
    EVENT_TRACE(fprintf(stderr, "%d: on_parameter_change %s\n", this_node, fields[field].name));

    switch (field) {
    case FIELD_BOXL:
        grid_changed_box_l();
        /* Electrostatics cutoffs mostly depend on the system size,
           therefore recalculate them. */
        recalc_maximal_cutoff();
        cells_on_geometry_change(0);
        break;
    case FIELD_MIN_GLOBAL_CUT:
        recalc_maximal_cutoff();
        cells_on_geometry_change(0);
        break;
    case FIELD_SKIN:
        cells_on_geometry_change(0);
    case FIELD_PERIODIC:
        cells_on_geometry_change(CELL_FLAG_GRIDCHANGED);
        break;
    case FIELD_NODEGRID:
        grid_changed_n_nodes();
        cells_on_geometry_change(CELL_FLAG_GRIDCHANGED);
        break;
    case FIELD_MINNUMCELLS:
    case FIELD_MAXNUMCELLS:
        cells_re_init(CELL_STRUCTURE_CURRENT);
    case FIELD_TEMPERATURE:
        on_temperature_change();
        reinit_thermo = 1;
        break;
    case FIELD_TIMESTEP:
#ifdef LB_GPU
        if(this_node == 0) {
            if (lattice_switch & LATTICE_LB_GPU) {
                lb_reinit_parameters_gpu();
            }
        }
#endif
#ifdef LB
        if (lattice_switch & LATTICE_LB) {
            lb_reinit_parameters();
        }
#endif
    case FIELD_LANGEVIN_GAMMA:
    case FIELD_DPD_TGAMMA:
    case FIELD_DPD_GAMMA:
    case FIELD_NPTISO_G0:
    case FIELD_NPTISO_GV:
    case FIELD_NPTISO_PISTON:
        reinit_thermo = 1;
        break;
#ifdef NPT
    case FIELD_INTEG_SWITCH:
        if (integ_switch != INTEG_METHOD_NPT_ISO)
            nptiso.invalidate_p_vel = 1;
        break;
#endif
    case FIELD_THERMO_SWITCH:
        /* DPD needs ghost velocities, other thermostats not */
        on_ghost_flags_change();
        break;
#ifdef LB
    case FIELD_LATTICE_SWITCH:
        /* LB needs ghost velocities */
        on_ghost_flags_change();
        break;
#endif
    }
}
示例#3
0
void on_parameter_change(int field)
{
  /* to prevent two on_coulomb_change */
#if defined(ELECTROSTATICS) || defined(MAGNETOSTATICS)
  int cc = 0;
#endif

  EVENT_TRACE(fprintf(stderr, "%d: on_parameter_change %s\n", this_node, fields[field].name));

  if (field == FIELD_SKIN) {
    integrate_vv_recalc_maxrange();
    on_parameter_change(FIELD_MAXRANGE);
  }

  if (field == FIELD_NODEGRID)
    grid_changed_n_nodes();
  if (field == FIELD_BOXL || field == FIELD_NODEGRID)
    grid_changed_box_l();
  if (field == FIELD_TIMESTEP || field == FIELD_TEMPERATURE || field == FIELD_LANGEVIN_GAMMA || field == FIELD_DPD_TGAMMA
      || field == FIELD_DPD_GAMMA || field == FIELD_NPTISO_G0 || field == FIELD_NPTISO_GV || field == FIELD_NPTISO_PISTON )
    reinit_thermo = 1;

#ifdef NPT
  if ((field == FIELD_INTEG_SWITCH) && (integ_switch != INTEG_METHOD_NPT_ISO))
    nptiso.invalidate_p_vel = 1;  
#endif

#ifdef ADRESS
//   if (field == FIELD_BOXL)
//    adress_changed_box_l();
#endif

#ifdef ELECTROSTATICS
  switch (coulomb.method) {
#ifdef ELP3M
  case COULOMB_ELC_P3M:
    if (field == FIELD_TEMPERATURE || field == FIELD_BOXL)
      cc = 1;
    // fall through
  case COULOMB_P3M:
    if (field == FIELD_TEMPERATURE || field == FIELD_NODEGRID || field == FIELD_SKIN)
      cc = 1;
    else if (field == FIELD_BOXL) {
      P3M_scaleby_box_l_charges();
      integrate_vv_recalc_maxrange(); 
    }
    break;
#endif
  case COULOMB_EWALD:
    if (field == FIELD_TEMPERATURE || field == FIELD_SKIN)
      cc = 1;
    else if (field == FIELD_BOXL) {
      EWALD_scaleby_box_l();
      integrate_vv_recalc_maxrange(); 
    }
    break;
  case COULOMB_DH:
    if (field == FIELD_TEMPERATURE)
      cc = 1;
    break;
  case COULOMB_RF:
  case COULOMB_INTER_RF:
    if (field == FIELD_TEMPERATURE)
      cc = 1;
    break;
  case COULOMB_MMM1D:
    if (field == FIELD_TEMPERATURE || field == FIELD_BOXL)
      cc = 1;
    break;
  case COULOMB_MMM2D:
    if (field == FIELD_TEMPERATURE || field == FIELD_BOXL || field == FIELD_NLAYERS)
      cc = 1;
    break;
  case COULOMB_MAGGS:
    /* Maggs electrostatics needs ghost velocities */
    on_ghost_flags_change();
    cells_re_init(CELL_STRUCTURE_CURRENT);    
    break;
  default: break;
  }
#endif /*ifdef ELECTROSTATICS */

#ifdef MAGNETOSTATICS
  switch (coulomb.Dmethod) {
   #ifdef ELP3M
    case DIPOLAR_MDLC_P3M:
     if (field == FIELD_TEMPERATURE || field == FIELD_BOXL)
       cc = 1;
      // fall through
    case DIPOLAR_P3M:
      if (field == FIELD_TEMPERATURE || field == FIELD_NODEGRID || field == FIELD_SKIN)
        cc = 1;
      else if (field == FIELD_BOXL) {
        P3M_scaleby_box_l_dipoles();
        integrate_vv_recalc_maxrange(); 
      }
      break;
#endif
  default: break;
  }
#endif /*ifdef MAGNETOSTATICS */

#if defined(ELECTROSTATICS) || defined(MAGNETOSTATICS)
  if (cc)
    on_coulomb_change();
#endif

  /* DPD needs ghost velocities, other thermostats not */
  if (field == FIELD_THERMO_SWITCH) {
    on_ghost_flags_change();
    cells_re_init(CELL_STRUCTURE_CURRENT);
  }

  if (field == FIELD_MAXRANGE)
    rebuild_verletlist = 1;

  switch (cell_structure.type) {
  case CELL_STRUCTURE_LAYERED:
    if (field == FIELD_NODEGRID) {
      if (node_grid[0] != 1 || node_grid[1] != 1) {
	char *errtext = runtime_error(128);
	ERROR_SPRINTF(errtext, "{091 layered cellsystem requires 1 1 n node grid} ");
      }
    }
    if (field == FIELD_BOXL || field == FIELD_MAXRANGE || field == FIELD_THERMO_SWITCH)
      cells_re_init(CELL_STRUCTURE_LAYERED);
    break;
  case CELL_STRUCTURE_DOMDEC:
    if (field == FIELD_BOXL || field == FIELD_NODEGRID || field == FIELD_MAXRANGE ||
	field == FIELD_MINNUMCELLS || field == FIELD_MAXNUMCELLS || field == FIELD_THERMO_SWITCH)
      cells_re_init(CELL_STRUCTURE_DOMDEC);
    break;
  }

#ifdef LB
  /* LB needs ghost velocities */
  if (field == FIELD_LATTICE_SWITCH) {
    on_ghost_flags_change();
    cells_re_init(CELL_STRUCTURE_CURRENT);
  }

  if (lattice_switch & LATTICE_LB) {
    if (field == FIELD_TEMPERATURE) {
      lb_reinit_parameters();
    }

    if (field == FIELD_BOXL || field == FIELD_CELLGRID || field == FIELD_NNODES || field == FIELD_NODEGRID) {
      lb_init();
    }
  }
#endif

#ifdef LB_GPU
if(this_node == 0){
  if (lattice_switch & LATTICE_LB_GPU) {
    if (field == FIELD_TEMPERATURE) lb_init_gpu();
  }
}
#endif
}