void mmm2d_set_dielectric_contrasts(void *rd, fcs_float delta_top, fcs_float delta_bot) {
mmm2d_data_struct *d = (mmm2d_data_struct*)rd;
if (!fcs_float_is_equal(delta_top, d->delta_mid_top) || !fcs_float_is_equal(delta_bot, d->delta_mid_bot)) {
if (delta_top != 0.0 || delta_bot != 0.0) {
d->dielectric_contrast_on=1;
d->delta_mid_top= delta_top;
d->delta_mid_bot= delta_bot;
} else {
d->dielectric_contrast_on=0;
d->delta_mid_top= 0.;
d->delta_mid_bot= 0.;
}
}
}
void mmm2d_set_box_a(void* rd, fcs_float a) {
mmm2d_data_struct *d = (mmm2d_data_struct*)rd;
if (!fcs_float_is_equal(a, d->box_l[0]))
d->needs_tuning = 1;
d->box_l[0] = a;
d->box_l_i[0] = 1./a;
}
void mmm2d_set_box_c(void* rd, fcs_float c) {
mmm2d_data_struct *d = (mmm2d_data_struct*)rd;
if (!fcs_float_is_equal(c, d->box_l[2]))
d->needs_tuning = 1;
d->box_l[2] = c;
d->box_l_i[2] = 1./c;
}
void mmm1d_set_far_switch_radius_2(void *rd, fcs_float rad2) {
mmm1d_data_struct *d = (mmm1d_data_struct*)rd;
if (!fcs_float_is_equal(rad2, d->far_switch_radius_2))
d->bessel_calculated = 1;
d->far_switch_radius_2 = rad2;
printf("set radius %e\n",d->far_switch_radius_2);
}
void mmm2d_set_box_b(void* rd, fcs_float b) {
mmm2d_data_struct *d = (mmm2d_data_struct*)rd;
if (!fcs_float_is_equal(b, d->box_l[1]))
d->needs_tuning = 1;
d->box_l[1] = b;
d->box_l_i[1] = 1./b;
}
void ifcs_p3m_set_alpha(void *rd, fcs_float alpha) {
ifcs_p3m_data_struct *d = (ifcs_p3m_data_struct*)rd;
if (!fcs_float_is_equal(alpha, d->alpha))
d->needs_retune = 1;
d->alpha = alpha;
d->tune_alpha = 0;
}
void ifcs_p3m_set_r_cut(void *rd, fcs_float r_cut) {
ifcs_p3m_data_struct *d = (ifcs_p3m_data_struct*)rd;
if (!fcs_float_is_equal(r_cut, d->r_cut))
d->needs_retune = 1;
d->r_cut = r_cut;
d->tune_r_cut = 0;
}
void mmm2d_set_far_cutoff(void *rd, fcs_float cutoff) {
mmm2d_data_struct *d = (mmm2d_data_struct*)rd;
if (!fcs_float_is_equal(cutoff, d->far_cut)) {
d->calculate_far = 0;
d->far_cut = cutoff;
d->needs_tuning = 1;
}
}
void mmm1d_set_bessel_cutoff(void *rd, fcs_int cutoff) {
mmm1d_data_struct *d = (mmm1d_data_struct*)rd;
if (!fcs_float_is_equal(cutoff, d->bessel_cutoff))
d->bessel_calculated = 1;
d->bessel_cutoff = cutoff;
}
void mmm2d_set_maxPWerror(void *rd, fcs_float maxPWerror) {
mmm2d_data_struct *d = (mmm2d_data_struct*)rd;
if (!fcs_float_is_equal(maxPWerror, d->maxPWerror))
d->needs_tuning = 1;
d->maxPWerror = maxPWerror;
}
void ifcs_p3m_set_tolerance_field(void *rd, fcs_float tolerance_field) {
ifcs_p3m_data_struct *d = (ifcs_p3m_data_struct*)rd;
if (!fcs_float_is_equal(tolerance_field, d->tolerance_field))
d->needs_retune = 1;
d->tolerance_field = tolerance_field;
}
void mmm2d_set_skin(void *rd, fcs_float skin) {
mmm2d_data_struct *d = (mmm2d_data_struct*)rd;
if (!fcs_float_is_equal(skin, d->skin))
d->needs_tuning = 1;
d->skin=skin;
}
void mmm1d_set_box_c(void* rd, fcs_float c) {
mmm1d_data_struct *d = (mmm1d_data_struct*)rd;
if (!fcs_float_is_equal(c, d->box_l[2]))
d->needs_retune = 1;
d->box_l[2] = c;
}
void mmm1d_set_box_b(void* rd, fcs_float b) {
mmm1d_data_struct *d = (mmm1d_data_struct*)rd;
if (!fcs_float_is_equal(b, d->box_l[1]))
d->needs_retune = 1;
d->box_l[1] = b;
}
void mmm1d_set_box_a(void* rd, fcs_float a) {
mmm1d_data_struct *d = (mmm1d_data_struct*)rd;
if (!fcs_float_is_equal(a, d->box_l[0]))
d->needs_retune = 1;
d->box_l[0] = a;
}
FCSResult fcs_fmm_check(FCS handle)
{
const fcs_float *a,*b,*c;
const fcs_int *periodicity;
int i,p;
fcs_int absrel;
fcs_fmm_get_absrel(handle, &absrel);
if (absrel == -1)
return fcs_result_create(FCS_ERROR_MISSING_ELEMENT, __func__, "fmm: absrel not set");
fcs_float deltaE;
fcs_fmm_get_deltaE(handle, &deltaE);
if (deltaE == -1.0)
return fcs_result_create(FCS_ERROR_MISSING_ELEMENT, __func__, "fmm: deltaE not set");
a = fcs_get_box_a(handle);
b = fcs_get_box_b(handle);
c = fcs_get_box_c(handle);
periodicity = fcs_get_periodicity(handle);
p = 0;
for (i = 0; i < 3; ++i)
if (periodicity[i]) p++;
switch(p)
{
case 0:
return FCS_RESULT_SUCCESS;
case 1:
for (i = 0; i < 3; ++i)
if (periodicity[i]) break;
switch(i)
{
case 0:
if (!( (fcs_norm(a) >= fcs_norm(b)) && (fcs_norm(a) >= fcs_norm(c)) ))
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__,
"fmm: longest box vector not in direction of 1D-periodicity direction");
return FCS_RESULT_SUCCESS;
case 1:
if (!( (fcs_norm(b) >= fcs_norm(a)) && (fcs_norm(b) >= fcs_norm(a)) ))
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__,
"fmm: longest box vector not in direction of 1D-periodicity direction");
return FCS_RESULT_SUCCESS;
case 2:
if (!( (fcs_norm(c) >= fcs_norm(a)) && (fcs_norm(c) >= fcs_norm(b)) ))
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__,
"fmm: longest box vector not in direction of 1D-periodicity direction");
return FCS_RESULT_SUCCESS;
}
case 2:
for (i = 0; i < 3; ++i)
if (!periodicity[i]) break;
switch(i)
{
case 0:
if (!( (fcs_float_is_equal(fcs_norm(b),fcs_norm(c))) && (fcs_norm(b) >= fcs_norm(a)) ))
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__,
"fmm: longest box vector not in direction of 2D-periodicity direction");
return FCS_RESULT_SUCCESS;
case 1:
if (!( (fcs_float_is_equal(fcs_norm(a),fcs_norm(c))) && (fcs_norm(a) >= fcs_norm(b)) ))
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__,
"fmm: longest box vector not in direction of 2D-periodicity direction");
return FCS_RESULT_SUCCESS;
case 2:
if (!( (fcs_float_is_equal(fcs_norm(a),fcs_norm(b))) && (fcs_norm(a) >= fcs_norm(c)) ))
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__,
"fmm: longest box vector not in direction of 2D-periodicity direction");
return FCS_RESULT_SUCCESS;
}
case 3:
if (!(fcs_uses_principal_axes(a,b,c)))
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__, "fmm: cannot use a non-cubic system in 3D-periodicity");
return FCS_RESULT_SUCCESS;
}
return FCS_RESULT_SUCCESS;
}
void ifcs_p3m_set_box_c(void *rd, fcs_float c) {
ifcs_p3m_data_struct *d = (ifcs_p3m_data_struct*)rd;
if (!fcs_float_is_equal(c, d->box_l[2]))
d->needs_retune = 1;
d->box_l[2] = c;
}
void ifcs_p3m_set_box_b(void *rd, fcs_float b) {
ifcs_p3m_data_struct *d = (ifcs_p3m_data_struct*)rd;
if (!fcs_float_is_equal(b, d->box_l[1]))
d->needs_retune = 1;
d->box_l[1] = b;
}
void ifcs_p3m_set_box_a(void* rd, fcs_float a) {
ifcs_p3m_data_struct *d = (ifcs_p3m_data_struct*)rd;
if (!fcs_float_is_equal(a, d->box_l[0]))
d->needs_retune = 1;
d->box_l[0] = a;
}
void mmm1d_set_maxPWerror(void *rd, fcs_float maxPWerror) {
mmm1d_data_struct *d = (mmm1d_data_struct*)rd;
if (!fcs_float_is_equal(maxPWerror, d->maxPWerror))
d->bessel_calculated = 1;
d->maxPWerror = maxPWerror;
}
/* method to check if fmm parameters are consistent with requirements */
FCSResult fcs_fmm_check(FCS handle, fcs_int local_particles)
{
const fcs_float *a,*b,*c;
fcs_float norm[3],period_length;
const fcs_int *periodicity;
MPI_Comm comm;
fcs_int total_particles;
int comm_size;
int i,p,ok;
fcs_int absrel;
fcs_fmm_get_absrel(handle, &absrel);
if (absrel == -1)
return fcs_result_create(FCS_ERROR_MISSING_ELEMENT, __func__, "fmm: absrel not set");
fcs_float tolerance_energy;
fcs_fmm_get_tolerance_energy(handle, &tolerance_energy);
if (tolerance_energy == -1.0)
return fcs_result_create(FCS_ERROR_MISSING_ELEMENT, __func__, "fmm: energy tolerance not set");
comm = fcs_get_communicator(handle);
MPI_Comm_size(comm, &comm_size);
total_particles = fcs_get_total_particles(handle);
if (total_particles < comm_size)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__, "fmm: there have to be at least as much particles as processes");
if (local_particles <= 0)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__, "fmm: each process has to receive at least one particle");
a = fcs_get_box_a(handle);
norm[0] = fcs_norm(a);
b = fcs_get_box_b(handle);
norm[1] = fcs_norm(b);
c = fcs_get_box_c(handle);
norm[2] = fcs_norm(c);
periodicity = fcs_get_periodicity(handle);
p = 0; ok = 1;
for (i = 0; i < 3; ++i)
if (periodicity[i])
{
if (0==p)
period_length = norm[i];
else
ok = ok && fcs_float_is_equal( period_length, norm[i] );
p++;
}
if (p && !(fcs_uses_principal_axes(a,b,c)))
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__,
"fmm: with periodic boundaries, box must be arranged along principle axes");
if (p && !ok)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__,
"fmm: all periodic directions must have equal length");
if (p && (p<3))
{
ok = 1;
for (i = 0; i < 3; ++i)
if (!periodicity[i])
ok = ok && (norm[i] <= period_length);
if (!ok)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__,
"fmm: axes in non-periodic directions must not be longer than periodic ones");
}
return FCS_RESULT_SUCCESS;
}
