Esempi in C++ (Cpp) per on_coulomb_change

Esempio n. 1

File: scafacos.cpp Progetto: ijancigova/espresso

static void set_params_safe(const std::string &method, const std::string &params, bool dipolar_ia) {
  if(scafacos && (scafacos->method != method)) {
    delete scafacos;
    scafacos = 0;
  }
  
  scafacos = new Scafacos(method, comm_cart, params);

  scafacos->parse_parameters(params);
  int per[3] = { PERIODIC(0) != 0, PERIODIC(1) != 0, PERIODIC(2) != 0 };
  scafacos->set_dipolar(dipolar_ia);
  scafacos->set_common_parameters(box_l, per, n_part);

  on_coulomb_change();
  
  tune();

  on_coulomb_change();
}

Esempio n. 2

File: scafacos.cpp Progetto: ijancigova/espresso

/** Determine runtime for a specific cutoff */
double time_r_cut(double r_cut) {
  double t;

  /** Set cutoff to time */
  scafacos->set_r_cut(r_cut);

  /** Tune other parameters */
  scafacos->tune(particles.charges, particles.positions);
  
  on_coulomb_change();
  
  return time_force_calc(10);
}

Esempio n. 3

File: initialize.c Progetto: mingyang/espresso

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
}

Esempio n. 4

File: initialize.c Progetto: mingyang/espresso

void on_cell_structure_change()
{
  EVENT_TRACE(fprintf(stderr, "%d: on_cell_structure_change\n", this_node));
  on_coulomb_change();
}