/**
* 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);
}
/**
* 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;
}
/**
* return the user-defined cutoff radius for the near-field
*/
FCSResult fcs_get_r_cut(FCS handle, fcs_float *r_cut)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
if (handle->get_r_cut == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, __func__, "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)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
if (handle->set_tolerance == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, __func__, "Setting tolerance not implemented for solver method '%s'", fcs_get_method_name(handle));
return handle->set_tolerance(handle, tolerance_type, tolerance);
}
/**
* sort additional byte particle data
*/
FCSResult fcs_resort_bytes(FCS handle, void *src, void *dst, fcs_int n)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
if (handle->resort_bytes == NULL)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__, "resorting not supported");
return handle->resort_bytes(handle, src, dst, n, fcs_get_communicator(handle));
}
/**
* return the new local number of particles
*/
FCSResult fcs_get_resort_particles(FCS handle, fcs_int *resort_particles)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
if (handle->get_resort_particles == NULL)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__, "resorting not supported");
return handle->get_resort_particles(handle, resort_particles);
}
/**
* set whether resort support is requested
*/
FCSResult fcs_set_resort(FCS handle, fcs_int resort)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
if (handle->set_resort == NULL)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__, "resorting not supported");
return handle->set_resort(handle, resort);
}
/**
* sort additional float particle data
*/
FCSResult fcs_resort_floats(FCS handle, fcs_float *src, fcs_float *dst, fcs_int n)
{
const char* fnc_name = "fcs_resort_floats";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (handle->resort_floats == NULL)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, fnc_name, "resorting not supported");
return handle->resort_floats(handle, src, dst, n, fcs_get_communicator(handle));
}
/**
* set whether resort support is requested
*/
FCSResult fcs_set_resort(FCS handle, fcs_int resort)
{
const char *fnc_name = "fcs_set_resort";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (handle->set_resort == NULL)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, fnc_name, "resorting not supported");
return handle->set_resort(handle, resort);
}
/**
* disable a user-defined cutoff radius for the near-field
*/
FCSResult fcs_unset_r_cut(FCS handle)
{
const char *fnc_name = "fcs_unset_r_cut";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (handle->unset_r_cut == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, fnc_name, "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 resort support is available
*/
FCSResult fcs_get_resort_availability(FCS handle, fcs_int *availability)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
*availability = 0;
if (handle->get_resort_availability == NULL)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__, "resorting not supported");
return handle->get_resort_availability(handle, availability);
}
/**
* set the maximum distance the particles have moved since the call of ::fcs_run
*/
FCSResult fcs_set_max_particle_move(FCS handle, fcs_float max_particle_move)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
/* if (handle->set_max_particle_move == NULL)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, __func__, "max. particle move not supported");*/
if (handle->set_max_particle_move == NULL) return FCS_RESULT_SUCCESS;
return handle->set_max_particle_move(handle, max_particle_move);
}
/**
* return the new local number of particles
*/
FCSResult fcs_get_resort_particles(FCS handle, fcs_int *resort_particles)
{
const char *fnc_name = "fcs_get_resort_particles";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (handle->get_resort_particles == NULL)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, fnc_name, "resorting not supported");
return handle->get_resort_particles(handle, resort_particles);
}
/**
* return the comuputed virial
*/
FCSResult fcs_get_virial(FCS handle, fcs_float *virial)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
if (virial == NULL)
return fcs_result_create(FCS_ERROR_NULL_ARGUMENT, __func__, "null pointer supplied as argument");
if (handle->get_virial == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, __func__, "Returning the computed virial not implemented for solver method '%s'", fcs_get_method_name(handle));
return handle->get_virial(handle, virial);
}
/**
* return the error tolerance of the FCS solver
*/
FCSResult fcs_get_tolerance(FCS handle, fcs_int *tolerance_type, fcs_float *tolerance)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
*tolerance_type = FCS_TOLERANCE_TYPE_UNDEFINED;
*tolerance = -1.0;
if (handle->get_tolerance == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, __func__, "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)
{
CHECK_HANDLE_RETURN_RESULT(handle, __func__);
if (compute_virial != 0 && compute_virial != 1)
return fcs_result_create(FCS_ERROR_WRONG_ARGUMENT, __func__, "parameter compute_virial must be 0 or 1");
if (handle->set_compute_virial == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, __func__, "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);
}
/**
* set the maximum distance the particles have moved since the call of ::fcs_run
*/
FCSResult fcs_set_max_particle_move(FCS handle, fcs_float max_particle_move)
{
const char *fnc_name = "fcs_set_max_particle_move";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
/* if (handle->set_max_particle_move == NULL)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, fnc_name, "max. particle move not supported");*/
if (handle->set_max_particle_move == NULL) return FCS_SUCCESS;
return handle->set_max_particle_move(handle, max_particle_move);
}
/**
* return whether resort support is available
*/
FCSResult fcs_get_resort_availability(FCS handle, fcs_int *availability)
{
const char *fnc_name = "fcs_get_resort_availability";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
*availability = 0;
if (handle->get_resort_availability == NULL)
return fcs_result_create(FCS_ERROR_INCOMPATIBLE_METHOD, fnc_name, "resorting not supported");
return handle->get_resort_availability(handle, availability);
}
/**
* return whether the virial should be computed
*/
FCSResult fcs_get_compute_virial(FCS handle, fcs_int *compute_virial)
{
const char *fnc_name = "fcs_get_compute_virial";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
if (compute_virial == NULL)
return fcs_result_create(FCS_ERROR_NULL_ARGUMENT, fnc_name, "null pointer supplied as argument");
if (handle->get_compute_virial == NULL)
return fcs_result_create(FCS_ERROR_NOT_IMPLEMENTED, fnc_name, "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);
}
/**
* destroy an FCS solver
*/
FCSResult fcs_destroy(FCS handle)
{
FCSResult result;
if (handle == FCS_NULL) return FCS_RESULT_SUCCESS;
if (handle->destroy)
{
result = handle->destroy(handle);
if (result != FCS_RESULT_SUCCESS) return result;
}
free(handle);
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)
{
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;
}
/**
* 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);
}
/**
* set the parameters of the FCS solver based on a parameter string
*/
FCSResult fcs_set_parameters(FCS handle, const char *parameters, fcs_bool continue_on_errors)
{
const char *fnc_name = "fcs_set_parameters";
CHECK_HANDLE_RETURN_RESULT(handle, fnc_name);
FCSResult result = FCS_RESULT_SUCCESS;
char *cur;
char *params, *param;
fcs_int params_strlen, matched;
params_strlen = strlen(parameters) + 1;
params = malloc(params_strlen * sizeof(char));
strncpy(params, parameters, params_strlen);
cur = params;
while (cur)
{
param = cur;
cur = strchr(cur, ',');
if (cur)
{
*cur = 0;
++cur;
}
/* printf("param: %s\n", param);
printf("cur: %s\n", cur);*/
FCS_PARSE_IF_PARAM_THEN_FUNC1_GOTO_NEXT("box_a", set_box_a, FCS_PARSE_SEQ(fcs_float, 3));
FCS_PARSE_IF_PARAM_THEN_FUNC1_GOTO_NEXT("box_b", set_box_b, FCS_PARSE_SEQ(fcs_float, 3));
FCS_PARSE_IF_PARAM_THEN_FUNC1_GOTO_NEXT("box_c", set_box_c, FCS_PARSE_SEQ(fcs_float, 3));
FCS_PARSE_IF_PARAM_THEN_FUNC1_GOTO_NEXT("offset", set_box_origin, FCS_PARSE_SEQ(fcs_float, 3));
FCS_PARSE_IF_PARAM_THEN_FUNC1_GOTO_NEXT("periodicity", set_periodicity, FCS_PARSE_SEQ(fcs_int, 3));
FCS_PARSE_IF_PARAM_THEN_FUNC1_GOTO_NEXT("near_field_flag", set_near_field_flag, FCS_PARSE_VAL(fcs_int));
FCS_PARSE_IF_PARAM_THEN_FUNC1_GOTO_NEXT("total_particles", set_total_particles, FCS_PARSE_VAL(fcs_int));
FCS_PARSE_IF_PARAM_THEN_FUNC1_GOTO_NEXT("r_cut", set_r_cut, FCS_PARSE_VAL(fcs_float));
FCS_PARSE_IF_PARAM_THEN_FUNC1_GOTO_NEXT("require_virial", set_compute_virial, FCS_PARSE_VAL(fcs_int));
FCS_PARSE_IF_PARAM_THEN_FUNC2_GOTO_NEXT("", set_tolerance, FCS_PARSE_VAL(fcs_int), FCS_PARSE_VAL(fcs_float));
FCS_PARSE_IF_PARAM_THEN_FUNC2_GOTO_NEXT("tolerance_energy", set_tolerance, FCS_PARSE_CONST(fcs_int, FCS_TOLERANCE_TYPE_ENERGY), FCS_PARSE_VAL(fcs_float));
FCS_PARSE_IF_PARAM_THEN_FUNC2_GOTO_NEXT("tolerance_energy_rel", set_tolerance, FCS_PARSE_CONST(fcs_int, FCS_TOLERANCE_TYPE_ENERGY_REL), FCS_PARSE_VAL(fcs_float));
FCS_PARSE_IF_PARAM_THEN_FUNC2_GOTO_NEXT("tolerance_potential", set_tolerance, FCS_PARSE_CONST(fcs_int, FCS_TOLERANCE_TYPE_POTENTIAL), FCS_PARSE_VAL(fcs_float));
FCS_PARSE_IF_PARAM_THEN_FUNC2_GOTO_NEXT("tolerance_potential_rel", set_tolerance, FCS_PARSE_CONST(fcs_int, FCS_TOLERANCE_TYPE_POTENTIAL_REL), FCS_PARSE_VAL(fcs_float));
FCS_PARSE_IF_PARAM_THEN_FUNC2_GOTO_NEXT("tolerance_field", set_tolerance, FCS_PARSE_CONST(fcs_int, FCS_TOLERANCE_TYPE_FIELD), FCS_PARSE_VAL(fcs_float));
FCS_PARSE_IF_PARAM_THEN_FUNC2_GOTO_NEXT("tolerance_field_rel", set_tolerance, FCS_PARSE_CONST(fcs_int, FCS_TOLERANCE_TYPE_FIELD_REL), FCS_PARSE_VAL(fcs_float));
if (handle->set_parameter)
{
result = handle->set_parameter(handle, continue_on_errors, ¶m, &cur, &matched);
if (matched) goto next_param;
}
result = fcs_common_set_parameter(handle, continue_on_errors, ¶m, &cur, &matched);
if (matched) goto next_param;
if (result == FCS_RESULT_SUCCESS)
result = fcs_result_create(FCS_ERROR_WRONG_ARGUMENT, fnc_name, "interface (parser): error in parameter string at '%s'!", param);
if (FCS_IS_FALSE(continue_on_errors)) break;
next_param:
;
}
free(params);
return result;
}