Jungfraujoch/common/IndexingSettings.cpp

// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only

#include "IndexingSettings.h"
#include "JFJochException.h"
#include "CUDAWrapper.h"

#include <cmath>

#define check_max(param, val, max) if ((val) > (max)) throw JFJochException(JFJochExceptionCategory::InputParameterAboveMax, param)
#define check_min(param, val, min) if ((val) < (min)) throw JFJochException(JFJochExceptionCategory::InputParameterBelowMin, param)
#define check_finite(param, val) if (!std::isfinite(val)) throw JFJochException(JFJochExceptionCategory::InputParameterInvalid, param)

IndexingSettings::IndexingSettings() {
    if (get_gpu_count() > 0)
        algorithm = IndexingAlgorithmEnum::FFBIDX;
    else
        algorithm = IndexingAlgorithmEnum::None;
}

IndexingSettings &IndexingSettings::ViableCellMinSpots(int64_t input) {
    check_min("ViableCellMinSpots", input, 6);
    viable_cell_min_spots = input;
    return *this;
}

int64_t IndexingSettings::GetViableCellMinSpots() const {
    return viable_cell_min_spots;
}

IndexingSettings &IndexingSettings::Algorithm(IndexingAlgorithmEnum input) {
    switch (input) {
        case IndexingAlgorithmEnum::Auto:
        case IndexingAlgorithmEnum::FFBIDX:
        case IndexingAlgorithmEnum::FFT:
        case IndexingAlgorithmEnum::None:
            algorithm = input;
            break;
        default:
            throw JFJochException(JFJochExceptionCategory::InputParameterInvalid,
                                  "Invalid value for indexing algorithm enum parameter");
    }
    return *this;
}

IndexingSettings &IndexingSettings::FFT_MaxUnitCell_A(float input) {
    check_finite("FFT indexing max unit cell (A)", input);
    check_min("FFT indexing max unit cell (A)", input, 50);
    check_max("FFT indexing max unit cell (A)", input, 500);
    fft_max_unit_cell_A = input;
    return *this;
}

IndexingSettings &IndexingSettings::FFT_MinUnitCell_A(float input) {
    check_finite("FFT indexing min unit cell (A)", input);
    check_min("FFT indexing min unit cell (A)", input, 5);
    check_max("FFT indexing min unit cell (A)", input, 40);
    fft_min_unit_cell_A = input;
    return *this;
}

IndexingSettings &IndexingSettings::FFT_NumVectors(int64_t input) {
    check_min("FFT indexing number of search vectors", input, 128);
    fft_num_vectors = input;
    return *this;
}

IndexingSettings &IndexingSettings::FFT_HighResolution_A(float input) {
    check_finite("FFT indexing high resolution (A)", input);
    check_min("FFT indexing high resolution (A)", input, 0.5);
    check_max("FFT indexing high resolution (A)", input, 6.0);

    fft_high_resolution_A = input;
    return *this;
}

IndexingAlgorithmEnum IndexingSettings::GetAlgorithm() const {
    return algorithm;
}

float IndexingSettings::GetFFT_MaxUnitCell_A() const {
    return fft_max_unit_cell_A;
}

float IndexingSettings::GetFFT_MinUnitCell_A() const {
    return fft_min_unit_cell_A;
}

int64_t IndexingSettings::GetFFT_NumVectors() const {
    return fft_num_vectors;
}

float IndexingSettings::GetFFT_HighResolution_A() const {
    return fft_high_resolution_A;
}

IndexingSettings &IndexingSettings::Tolerance(float input) {
    check_min("Indexing tolerance", input, 0.0);
    check_max("Indexing tolerance", input, 0.5);
    indexing_tolerance = input;
    return *this;
}

float IndexingSettings::GetTolerance() const {
    return indexing_tolerance;
}

float IndexingSettings::GetMaxAngleFrowEwald_deg() const {
    return max_angle_from_ewald_deg;
}

IndexingSettings &IndexingSettings::MaxAngleFromEwald_deg(float input) {
    check_min("Max angle from Ewald sphere", input, 0.0);
    check_max("Max angle from Ewald sphere", input, 90.0);
    max_angle_from_ewald_deg = input;
    return *this;
}

int64_t IndexingSettings::GetIndexingThreads() const {
    return indexing_threads;
}

IndexingSettings &IndexingSettings::IndexingThreads(int64_t input) {
    check_min("Indexing thread count", input, 1);
    check_max("Indexing thread count", input, 64);
    indexing_threads = input;
    return *this;
}

IndexingSettings &IndexingSettings::UnitCellDistTolerance(float input) {
    check_min("Relative unit cell distance tolerance vs. reference", input, 0.0001);
    check_max("Relative unit cell distance tolerance vs. reference", input, 0.2001);
    unit_cell_dist_tolerance_vs_reference = input;
    return *this;
}

float IndexingSettings::GetUnitCellDistTolerance() const {
    return unit_cell_dist_tolerance_vs_reference;
}

GeomRefinementAlgorithmEnum IndexingSettings::GetGeomRefinementAlgorithm() const {
    return refinement;
}

IndexingSettings &IndexingSettings::GeomRefinementAlgorithm(GeomRefinementAlgorithmEnum input) {
    refinement = input;
    return *this;
}