int tclcommand_inter_coulomb_parse_elc_params(Tcl_Interp * interp, int argc, char ** argv)
{
double pwerror;
double gap_size;
double far_cut = -1;
double top = 1, mid = 1, bot = 1;
int neutralize = 1;
if (argc < 2) {
Tcl_AppendResult(interp, "either nothing or elc <pwerror> <minimal layer distance> {<cutoff>} {dielectric <di_top> <di_mid> <di_bottom>} {noneutralization} expected, not \"",
argv[0], "\"", (char *)NULL);
return TCL_ERROR;
}
if (!ARG0_IS_D(pwerror))
return TCL_ERROR;
if (!ARG1_IS_D(gap_size))
return TCL_ERROR;
argc -= 2; argv += 2;
if (argc > 0) {
// if there, parse away manual cutoff
if(ARG0_IS_D(far_cut)) {
argc--; argv++;
}
else
Tcl_ResetResult(interp);
while (argc > 0) {
if (ARG0_IS_S("noneutralization") || ARG0_IS_S("-noneutralization")) {
neutralize = 0;
argc--; argv++;
}
else if (argc >= 4 && ARG0_IS_S("dielectric")) {
// just a dummy, not used, as it is only printed for information
// purposes. We need to calculate it
double space_layer_dummy;
if (!ARG_IS_D(1,top) || !ARG_IS_D(2,mid) || !ARG_IS_D(3,bot))
return TCL_ERROR;
argc -= 4; argv += 4;
if (argc > 0 && ARG_IS_D(4, space_layer_dummy)) {
argc--; argv++;
}
}
else {
Tcl_AppendResult(interp, "either nothing or elc <pwerror> <minimal layer distance> {<cutoff>} {dielectric <di_top> <di_mid> <di_bottom>} {noneutralization} expected, not \"",
argv[0], "\"", (char *)NULL);
return TCL_ERROR;
}
}
}
CHECK_VALUE(ELC_set_params(pwerror, gap_size, far_cut, neutralize, top, mid, bot),
"choose a 3d electrostatics method prior to ELC");
}
int tclcommand_inter_coulomb_parse_elc_params(Tcl_Interp * interp, int argc, char ** argv)
{
double pwerror;
double gap_size;
double far_cut = -1;
double top = 1, mid = 1, bot = 1;
double delta_top = 0, delta_bot = 0;
int neutralize = 1;
double pot_diff = 0;
int const_pot_on = 0;
if (argc < 2) {
Tcl_AppendResult(interp, "either nothing or elc <pwerror> <minimal layer distance> {<cutoff>} <{dielectric <di_top> <di_mid> <di_bottom>} | {dielectric-contrasts <d1> <d2>} | {capacitor <dU>}> {noneutralization} expected, not \"",
argv[0], "\"", (char *)NULL);
return TCL_ERROR;
}
if (!ARG0_IS_D(pwerror))
return TCL_ERROR;
if (!ARG1_IS_D(gap_size))
return TCL_ERROR;
argc -= 2; argv += 2;
if (argc > 0) {
// if there, parse away manual cutoff
if(ARG0_IS_D(far_cut)) {
argc--; argv++;
}
else
Tcl_ResetResult(interp);
while (argc > 0) {
if (ARG0_IS_S("noneutralization") || ARG0_IS_S("-noneutralization")) {
neutralize = 0;
argc--; argv++;
}
else if (argc >= 4 && ARG0_IS_S("dielectric")) {
Tcl_AppendResult(interp, "There seems to be an error when using ELC with dielectric constrasts. If you are sure you want to use it, you have to deactivate this message manually. ", (char *)NULL);
return TCL_ERROR;
// just a dummy, not used, as it is only printed for information
// purposes. We need to calculate it
double space_layer_dummy;
if (!ARG_IS_D(1,top) || !ARG_IS_D(2,mid) || !ARG_IS_D(3,bot))
return TCL_ERROR;
delta_top = (mid - top)/(mid + top);
delta_bot = (mid - bot)/(mid + bot);
argc -= 4; argv += 4;
if (argc > 0 && ARG_IS_D(4, space_layer_dummy)) {
argc--; argv++;
}
}
else if (argc >= 3 && ARG0_IS_S("dielectric-contrasts")) {
Tcl_AppendResult(interp, "There seems to be an error when using ELC with dielectric constrasts. If you are sure you want to use it, you have to deactivate this message manually. ", (char *)NULL);
return TCL_ERROR;
if (!ARG_IS_D(1,delta_top) || !ARG_IS_D(2,delta_bot))
return TCL_ERROR;
argc -= 3; argv += 3;
}
else if (argc >= 1 && ARG0_IS_S("capacitor")) {
Tcl_AppendResult(interp, "There seems to be an error when using ELC with dielectric constrasts. If you are sure you want to use it, you have to deactivate this message manually. ", (char *)NULL);
return TCL_ERROR;
if (!ARG_IS_D(1,pot_diff))
return TCL_ERROR;
argc -= 2; argv += 2;
const_pot_on = 1;
delta_top = -1; delta_bot = -1;
}
else {
Tcl_AppendResult(interp, "either nothing or elc <pwerror> <minimal layer distance> {<cutoff>} <{dielectric <di_top> <di_mid> <di_bottom>} | {dielectric-contrasts <d1> <d2>} | {capacitor <dU>}> {noneutralization} expected, not \"", argv[0], "\"", (char *)NULL);
return TCL_ERROR;
}
}
}
CHECK_VALUE(ELC_set_params(pwerror, gap_size, far_cut, neutralize, delta_top, delta_bot, const_pot_on, pot_diff),
"choose a 3d electrostatics method prior to ELC");
}