FCSResult fcs_mmm1d_tune(FCS handle,
fcs_int local_particles, fcs_int local_max_particles,
fcs_float *positions, fcs_float *charges)
{
char* fnc_name = "fcs_mmm1d_tune";
FCSResult result;
result = fcs_mmm1d_check(handle, fnc_name);
if (result != NULL) return result;
/* Check box periodicity */
fcs_int *periodicity = fcs_get_periodicity(handle);
if (periodicity[0] != 0 ||
periodicity[1] != 0 ||
periodicity[2] != 1)
return fcsResult_create(FCS_LOGICAL_ERROR, fnc_name, "mmm1d requires z-axis periodic boundary.");
/* Check box shape */
fcs_float *a = fcs_get_box_a(handle);
fcs_float *b = fcs_get_box_b(handle);
fcs_float *c = fcs_get_box_c(handle);
if (!fcs_is_cubic(a, b, c))
return fcsResult_create(FCS_LOGICAL_ERROR, fnc_name, "mmm1d requires a cubic box.");
mmm1d_set_box_a(handle->method_context, a[0]);
mmm1d_set_box_b(handle->method_context, b[1]);
mmm1d_set_box_c(handle->method_context, c[2]);
/* Effectively, tune initializes the algorithm */
result = mmm1d_tune(handle->method_context,
local_particles,
positions, charges);
return result;
}
int tclcommand_inter_coulomb_parse_mmm1d(Tcl_Interp *interp, int argc, char **argv)
{
double switch_rad, maxPWerror;
if (argc < 2) {
Tcl_AppendResult(interp, "wrong # arguments: inter coulomb mmm1d <switch radius> "
"{<bessel cutoff>} <maximal error for near formula> | tune <maximal pairwise error>", (char *) NULL);
return TCL_ERROR;
}
if (ARG0_IS_S("tune")) {
/* autodetermine bessel cutoff AND switching radius */
if (! ARG_IS_D(1, maxPWerror))
return TCL_ERROR;
switch_rad = -1;
}
else {
if (argc == 2) {
/* autodetermine bessel cutoff */
if ((! ARG_IS_D(0, switch_rad)) ||
(! ARG_IS_D(1, maxPWerror)))
return TCL_ERROR;
}
else {
Tcl_AppendResult(interp, "wrong # arguments: inter coulomb mmm1d <switch radius> "
"<maximal error for near formula> | tune <maximal pairwise error>", (char *) NULL);
return TCL_ERROR;
}
if (switch_rad <= 0 || switch_rad > box_l[2]) {
Tcl_AppendResult(interp, "switching radius is not between 0 and box_l[2]", (char *)NULL);
return TCL_ERROR;
}
}
MMM1D_set_params(switch_rad, maxPWerror);
char *log = NULL;
int result = mmm1d_tune(&log) == ES_OK ? TCL_OK : TCL_ERROR;
Tcl_AppendResult(interp, log, NULL);
if (log)
free(log);
return gather_runtime_errors(interp, result);
}
