static void set_params_safe(const std::string &method, const std::string ¶ms, 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();
}
/** 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);
}
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
}
void on_cell_structure_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_cell_structure_change\n", this_node));
on_coulomb_change();
}