void cells_on_max_cut_change(int shrink)
{
double old_max_range = max_range;
calc_maximal_cutoff();
if (max_cut > 0.0) {
if (skin >= 0.0)
max_range = max_cut + skin;
else
/* if the skin is not yet set, assume zero. */
max_range = max_cut;
}
else
/* if no interactions yet, we also don't need a skin */
max_range = 0.0;
/* no need to do something if
1. the range didn't change numerically (<= necessary for the start case,
when max_range and old_max_range == 0.0)
2. it shrank, and we shouldn't shrink (NpT) */
if ((fabs(max_range - old_max_range) <= ROUND_ERROR_PREC * max_range) ||
(!shrink && (max_range < old_max_range)))
return;
cells_re_init(CELL_STRUCTURE_CURRENT);
for (int i = 0; i < 3; i++)
if (local_box_l[i] < max_range) {
char *errtext = runtime_error(128 + TCL_INTEGER_SPACE);
ERROR_SPRINTF(errtext,"{013 box_l in direction %d is still too small} ", i);
}
}
void cells_on_geometry_change(int flags)
{
if (max_cut > 0.0) {
max_range = max_cut + skin;
}
else
/* if no interactions yet, we also don't need a skin */
max_range = 0.0;
CELL_TRACE(fprintf(stderr,"%d: on_geometry_change with max range %f\n", this_node, max_range));
switch (cell_structure.type) {
case CELL_STRUCTURE_DOMDEC:
dd_on_geometry_change(flags);
break;
case CELL_STRUCTURE_LAYERED:
/* there is no fast version, always redo everything. */
cells_re_init(CELL_STRUCTURE_LAYERED);
break;
case CELL_STRUCTURE_NSQUARE:
/* this cell system doesn't need to react, just tell
the others */
on_boxl_change();
break;
}
}
void on_ghost_flags_change()
{
EVENT_TRACE(fprintf(stderr, "%d: on_ghost_flags_change\n", this_node));
/* that's all we change here */
extern int ghosts_have_v;
int old_have_v = ghosts_have_v;
ghosts_have_v = 0;
/* DPD and LB need also ghost velocities */
if (thermo_switch & THERMO_DPD)
ghosts_have_v = 1;
#ifdef LB
if (lattice_switch & LATTICE_LB)
ghosts_have_v = 1;
#endif
#ifdef BOND_CONSTRAINT
else if (n_rigidbonds)
ghosts_have_v = 1;
#endif
#ifdef ELECTROSTATICS
/* Maggs electrostatics needs ghost velocities too */
else if(coulomb.method == COULOMB_MAGGS)
ghosts_have_v = 1;
#endif
#ifdef INTER_DPD
//maybe we have to add a new global to differ between compile in and acctual use.
ghosts_have_v = 1;
#endif
#ifdef VIRTUAL_SITES
//VIRUTAL_SITES need v to update v of virtual sites
ghosts_have_v = 1;
#endif
if (old_have_v != ghosts_have_v)
cells_re_init(CELL_STRUCTURE_CURRENT);
}
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
}
}
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
}
