/**
* print the parameters of an FCS solver to stdout
*/
FCSResult fcs_print_parameters(FCS handle)
{
const char *fnc_name = "fcs_print_parameters";
FCSResult result;
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
printf("chosen method: %s\n", fcs_get_method_name(handle));
printf("near field computations done by solver: %c\n", (fcs_get_near_field_flag(handle)?'T':'F'));
printf("box vectors: [%10.4" FCS_LMOD_FLOAT "f %10.4" FCS_LMOD_FLOAT "f %10.4" FCS_LMOD_FLOAT "f], [%10.4" FCS_LMOD_FLOAT "f %10.4" FCS_LMOD_FLOAT "f %10.4" FCS_LMOD_FLOAT "f], [%10.4" FCS_LMOD_FLOAT "f %10.4" FCS_LMOD_FLOAT "f %10.4" FCS_LMOD_FLOAT "f]\n",
fcs_get_box_a(handle)[0], fcs_get_box_a(handle)[1], fcs_get_box_a(handle)[2],
fcs_get_box_b(handle)[0], fcs_get_box_b(handle)[1], fcs_get_box_b(handle)[2],
fcs_get_box_c(handle)[0], fcs_get_box_c(handle)[1], fcs_get_box_c(handle)[2]);
printf("box origin: [%10.4" FCS_LMOD_FLOAT "f %10.4" FCS_LMOD_FLOAT "f %10.4" FCS_LMOD_FLOAT "f]\n",
fcs_get_box_origin(handle)[0], fcs_get_box_origin(handle)[1], fcs_get_box_origin(handle)[2]);
printf("periodicity: %c %c %c\n", ((fcs_get_periodicity(handle)[0] == 1)?'T':'F'), ((fcs_get_periodicity(handle)[1] == 1)?'T':'F'),((fcs_get_periodicity(handle)[2] == 1)?'T':'F'));
printf("total particles: %" FCS_LMOD_INT "d\n", fcs_get_total_particles(handle));
printf("solver specific data:\n");
if (handle->print_parameters)
{
result = handle->print_parameters(handle);
if (result != FCS_RESULT_SUCCESS) fcs_result_print_result(result);
}
result = fcs_common_print_parameters(handle);
if (result != FCS_RESULT_SUCCESS) fcs_result_print_result(result);
return FCS_RESULT_SUCCESS;
}
/**
* run the solver method
*/
FCSResult fcs_run(FCS handle, fcs_int local_particles,
fcs_float *positions, fcs_float *charges, fcs_float *field, fcs_float *potentials)
{
const char *fnc_name = "fcs_run";
FCSResult result;
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (local_particles < 0)
return fcs_result_create(FCS_ERROR_WRONG_ARGUMENT, fnc_name, "number of local particles must be non negative");
if (fcs_get_values_changed(handle))
{
result = fcs_tune(handle, local_particles, positions, charges);
if (result != FCS_RESULT_SUCCESS) return result;
}
if (!fcs_init_check(handle) || !fcs_run_check(handle))
return fcs_result_create(FCS_ERROR_MISSING_ELEMENT, fnc_name, "not all needed data has been inserted into the given handle");
if (handle->run == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, fnc_name, "Running solver method '%s' not implemented", fcs_get_method_name(handle));
return handle->run(handle, local_particles, positions, charges, field, potentials);
}
/**
* tune method specific parameters depending on the particles
*/
FCSResult fcs_tune(FCS handle, fcs_int local_particles,
fcs_float *positions, fcs_float *charges)
{
const char *fnc_name = "fcs_tune";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (local_particles < 0)
return fcs_result_create(FCS_ERROR_WRONG_ARGUMENT, fnc_name,
"number of local particles must be non negative");
if (!fcs_init_check(handle) || !fcs_tune_check(handle))
return fcs_result_create(FCS_ERROR_MISSING_ELEMENT, fnc_name,
"not all needed data has been inserted into the given handle");
fcs_set_values_changed(handle, 0);
if (handle->tune == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, fnc_name, "Tuning solver method '%s' not implemented", fcs_get_method_name(handle));
return handle->tune(handle, local_particles, positions, charges);
}
/**
* return the user-defined cutoff radius for the near-field
*/
FCSResult fcs_get_r_cut(FCS handle, fcs_float *r_cut)
{
const char *fnc_name = "fcs_get_r_cut";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (handle->get_r_cut == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, fnc_name, "Returning a user-defined cutoff radius for the near-field not implemented for solver method '%s'", fcs_get_method_name(handle));
return handle->get_r_cut(handle, r_cut);
}
/**
* set the error tolerance of the FCS solver
*/
FCSResult fcs_set_tolerance(FCS handle, fcs_int tolerance_type, fcs_float tolerance)
{
const char *fnc_name = "fcs_set_tolerance";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (handle->set_tolerance == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, fnc_name, "Setting tolerance not implemented for solver method '%s'", fcs_get_method_name(handle));
return handle->set_tolerance(handle, tolerance_type, tolerance);
}
/**
* return the error tolerance of the FCS solver
*/
FCSResult fcs_get_tolerance(FCS handle, fcs_int *tolerance_type, fcs_float *tolerance)
{
const char *fnc_name = "fcs_get_tolerance";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
*tolerance_type = FCS_TOLERANCE_TYPE_UNDEFINED;
*tolerance = -1.0;
if (handle->get_tolerance == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, fnc_name, "Return tolerance not implemented for solver method '%s'", fcs_get_method_name(handle));
return handle->get_tolerance(handle, tolerance_type, tolerance);
}
/**
* set whether the virial should be computed
*/
FCSResult fcs_set_compute_virial(FCS handle, fcs_int compute_virial)
{
const char *fnc_name = "fcs_require_virial";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (compute_virial != 0 && compute_virial != 1)
return fcs_result_create(FCS_ERROR_WRONG_ARGUMENT, fnc_name, "parameter compute_virial must be 0 or 1");
if (handle->set_compute_virial == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, fnc_name, "Setting whether the virial should be computed not implemented for solver method '%s'", fcs_get_method_name(handle));
return handle->set_compute_virial(handle, compute_virial);
}
/**
* return the comuputed virial
*/
FCSResult fcs_get_virial(FCS handle, fcs_float *virial)
{
const char *fnc_name = "fcs_get_virial";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (virial == NULL)
return fcs_result_create(FCS_ERROR_NULL_ARGUMENT, fnc_name, "null pointer supplied as argument");
if (handle->get_virial == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, fnc_name, "Returning the computed virial not implemented for solver method '%s'", fcs_get_method_name(handle));
return handle->get_virial(handle, virial);
}
/**
* compute the near-field component of the field
*/
FCSResult fcs_compute_near_field(FCS handle, fcs_float dist, fcs_float *field)
{
const char *fnc_name = "fcs_compute_near_field";
switch (fcs_get_method(handle))
{
#ifdef FCS_ENABLE_P2NFFT
case FCS_METHOD_P2NFFT:
*field = fcs_p2nfft_compute_near_field(handle, dist);
return FCS_RESULT_SUCCESS;
#endif
#ifdef FCS_ENABLE_P3M
case FCS_METHOD_P3M:
{
fcs_p3m_near_parameters_t params;
fcs_p3m_get_near_parameters(handle, ¶ms);
*field = fcs_p3m_compute_near_field(params, dist);
}
return FCS_RESULT_SUCCESS;
#endif
}
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, fnc_name, "Computing the near-field component of the field not implemented for solver method '%s'", fcs_get_method_name(handle));
}
/**
* run the solver method
*/
FCSResult fcs_run(FCS handle, fcs_int local_particles,
fcs_float *positions, fcs_float *charges, fcs_float *field, fcs_float *potentials)
{
FCSResult result;
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
if (local_particles < 0)
return fcs_result_create(FCS_ERROR_WRONG_ARGUMENT, __func__, "number of local particles must be non negative");
if (fcs_get_values_changed(handle))
{
result = fcs_tune(handle, local_particles, positions, charges);
if (result != FCS_RESULT_SUCCESS) return result;
}
if (!fcs_init_check(handle) || !fcs_run_check(handle))
return fcs_result_create(FCS_ERROR_MISSING_ELEMENT, __func__, "not all needed data has been inserted into the given handle");
if (handle->run == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, __func__, "Running solver method '%s' not implemented", fcs_get_method_name(handle));
fcs_float original_box_origin[3] = { handle->box_origin[0], handle->box_origin[1], handle->box_origin[2] };
if (handle->shift_positions)
{
fcs_shift_positions(local_particles, positions, original_box_origin);
handle->box_origin[0] = handle->box_origin[1] = handle->box_origin[2] = 0;
}
result = handle->run(handle, local_particles, positions, charges, field, potentials);
if (handle->shift_positions)
{
fcs_unshift_positions(local_particles, positions, original_box_origin);
handle->box_origin[0] = original_box_origin[0];
handle->box_origin[1] = original_box_origin[1];
handle->box_origin[2] = original_box_origin[2];
}
return result;
}
/**
* disable a user-defined cutoff radius for the near-field
*/
FCSResult fcs_unset_r_cut(FCS handle)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
if (handle->unset_r_cut == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, __func__, "Disabling a user-defined cutoff radius for the near-field not implemented for solver method '%s'", fcs_get_method_name(handle));
return handle->unset_r_cut(handle);
}
/**
* return whether the virial should be computed
*/
FCSResult fcs_get_compute_virial(FCS handle, fcs_int *compute_virial)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
if (compute_virial == NULL)
return fcs_result_create(FCS_ERROR_NULL_ARGUMENT, __func__, "null pointer supplied as argument");
if (handle->get_compute_virial == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, __func__, "Returning whether the virial should be computed not implemented for solver method '%s'", fcs_get_method_name(handle));
return handle->get_compute_virial(handle, compute_virial);
}
/**
* compute the near-field component of the potential
*/
FCSResult fcs_compute_near_potential(FCS handle, fcs_float dist, fcs_float *potential)
{
switch (fcs_get_method(handle))
{
#ifdef FCS_ENABLE_P2NFFT
case FCS_METHOD_P2NFFT:
*potential = fcs_p2nfft_compute_near_potential(handle, dist);
return FCS_RESULT_SUCCESS;
#endif
#ifdef FCS_ENABLE_P3M
case FCS_METHOD_P3M:
{
fcs_p3m_near_parameters_t params;
fcs_p3m_get_near_parameters(handle, ¶ms);
*potential = fcs_p3m_compute_near_potential(params, dist);
}
return FCS_RESULT_SUCCESS;
#endif
}
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, __func__, "Computing the near-field component of the potential not implemented for solver method '%s'", fcs_get_method_name(handle));
}
