int mdlc_tune(double error)
{
double de,n,gc,lz,lx,a,fa1,fa2,fa0,h;
int kc,limitkc=200,flag;
MDLC_TRACE(fprintf(stderr, "%d: mdlc_tune().\n", this_node));
n=(double) n_total_particles;
lz=box_l[2];
a=box_l[0]*box_l[1];
mpi_bcast_max_mu(); /* we take the maximum dipole in the system, to be sure that the errors in the other case
will be equal or less than for this one */
h=dlc_params.h;
if (h < 0) return ES_ERROR;
if(h > lz) {
fprintf(stderr,"tune DLC dipolar: Slab is larger than the box size !!! \n");
exit(1);
}
if(fabs(box_l[0]-box_l[1])>0.001) {
fprintf(stderr,"tune DLC dipolar: box size in x direction is different from y direction !!! \n");
fprintf(stderr,"The tuning formula requires both to be equal. \n");
exit(1);
}
lx=box_l[0];
flag=0;
for(kc=1;kc<limitkc;kc++){
gc=kc*2.0*PI/lx;
fa0=sqrt(9.0*exp(+2.*gc*h)*g1_DLC_dip(gc,lz-h)+22.0*g1_DLC_dip(gc,lz)+9.0*exp(-2.0*gc*h)*g1_DLC_dip(gc,lz+h) );
fa1=0.5*sqrt(PI/(2.0*a))*fa0;
fa2=g2_DLC_dip(gc,lz);
de=n*(mu_max*mu_max)/(4.0*(exp(gc*lz)-1.0)) *(fa1+fa2);
if(de<error) {flag=1;break;}
}
if(flag==0) {
fprintf(stderr,"tune DLC dipolar: Sorry, unable to find a proper cut-off for such system and accuracy.\n");
fprintf(stderr,"Try modifiying the variable limitkc in the c-code: dlc_correction.c ... \n");
return ES_ERROR;
}
dlc_params.far_cut=kc;
MDLC_TRACE(fprintf(stderr, "%d: done mdlc_tune().\n", this_node));
return ES_OK;
}
int tclcommand_inter_magnetic_parse_mdlc_params(Tcl_Interp * interp, int argc, char ** argv)
{
double pwerror;
double gap_size;
double far_cut = -1;
MDLC_TRACE(fprintf(stderr, "%d: tclcommand_inter_magnetic_parse_mdlc_params().\n", this_node));
if (argc < 2) {
Tcl_AppendResult(interp, "either nothing or mdlc <pwerror> <minimal layer distance> {<cutoff>} 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);
if(argc > 0) {
Tcl_AppendResult(interp, "either nothing or mdlc <pwerror> <minimal layer distance=size of the gap without particles> {<cutoff>} expected, not \"", argv[0], "\"", (char *)NULL);
return TCL_ERROR;
}
}
CHECK_VALUE(mdlc_set_params(pwerror,gap_size,far_cut),"choose a 3d electrostatics method prior to use mdlc");
coulomb.Dprefactor = (temperature > 0) ? temperature*coulomb.Dbjerrum : coulomb.Dbjerrum;
}
int mdlc_set_params(double maxPWerror, double gap_size, double far_cut)
{
MDLC_TRACE(fprintf(stderr, "%d: mdlc_set_params().\n", this_node));
dlc_params.maxPWerror = maxPWerror;
dlc_params.gap_size = gap_size;
dlc_params.h = box_l[2] - gap_size;
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
case DIPOLAR_P3M:
coulomb.Dmethod =DIPOLAR_MDLC_P3M;
break;
#endif
case DIPOLAR_MDLC_DS:
case DIPOLAR_DS:
coulomb.Dmethod =DIPOLAR_MDLC_DS;
break;
default:
return ES_ERROR;
}
dlc_params.far_cut = far_cut;
if (far_cut != -1) {
dlc_params.far_calculated = 0;
}
else {
dlc_params.far_calculated = 1;
if (mdlc_tune(dlc_params.maxPWerror) == ES_ERROR) {
char *errtxt = runtime_error(128);
ERROR_SPRINTF(errtxt, "{009 mdlc tuning failed, gap size too small} ");
}
}
mpi_bcast_coulomb_params();
return ES_OK;
}
int mdlc_set_params(double maxPWerror, double gap_size, double far_cut)
{
MDLC_TRACE(fprintf(stderr, "%d: mdlc_set_params().\n", this_node));
dlc_params.maxPWerror = maxPWerror;
dlc_params.gap_size = gap_size;
dlc_params.h = box_l[2] - gap_size;
switch (coulomb.Dmethod) {
#ifdef DP3M
case DIPOLAR_MDLC_P3M:
case DIPOLAR_P3M:
set_dipolar_method_local(DIPOLAR_MDLC_P3M);
break;
#endif
case DIPOLAR_MDLC_DS:
case DIPOLAR_DS:
set_dipolar_method_local(DIPOLAR_MDLC_DS);
break;
default:
return ES_ERROR;
}
dlc_params.far_cut = far_cut;
if (far_cut != -1) {
dlc_params.far_calculated = 0;
}
else {
dlc_params.far_calculated = 1;
if (mdlc_tune(dlc_params.maxPWerror) == ES_ERROR) {
ostringstream msg;
msg <<"mdlc tuning failed, gap size too small";
runtimeError(msg);
}
}
mpi_bcast_coulomb_params();
return ES_OK;
}
