Filip Leonarski
32b681e591
All checks were successful
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 10m14s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 9m6s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 10m27s
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 7m59s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 9m59s
Build Packages / build:rpm (rocky8) (push) Successful in 9m10s
Build Packages / Generate python client (push) Successful in 28s
Build Packages / Create release (push) Has been skipped
Build Packages / Build documentation (push) Successful in 40s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 10m55s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 9m32s
Build Packages / build:rpm (rocky9) (push) Successful in 10m17s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 8m4s
Build Packages / Unit tests (push) Successful in 1h13m5s
This is an UNSTABLE release. If things go wrong with analysis, it is better to revert to 1.0.0-rc.124. * jfjoch_broker: Fix bug for monoclinic space groups being wrongly refined when beta is much different from 90 deg. Reviewed-on: #33 Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch> Co-committed-by: Filip Leonarski <filip.leonarski@psi.ch>
59 lines
2.0 KiB
C++
59 lines
2.0 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
|
|
// SPDX-License-Identifier: GPL-3.0-only
|
|
|
|
#ifndef JFJOCH_XTALOPTIMIZER_H
|
|
#define JFJOCH_XTALOPTIMIZER_H
|
|
|
|
#include <optional>
|
|
|
|
#include "../common/GoniometerAxis.h"
|
|
#include "../common/CrystalLattice.h"
|
|
#include "../common/DiffractionGeometry.h"
|
|
#include "../common/SpotToSave.h"
|
|
#include "gemmi/symmetry.hpp"
|
|
|
|
struct XtalOptimizerData {
|
|
DiffractionGeometry geom;
|
|
CrystalLattice latt;
|
|
gemmi::CrystalSystem crystal_system = gemmi::CrystalSystem::Triclinic;
|
|
int64_t min_spots = 8;
|
|
|
|
float min_length_A = 5.0;
|
|
float max_length_A = 500.0;
|
|
float min_angle_deg = 60.0f;
|
|
float max_angle_deg = 120.0f;
|
|
|
|
bool refine_beam_center = true;
|
|
bool refine_distance_mm = false;
|
|
bool refine_detector_angles = false;
|
|
bool refine_unit_cell = true; // This refines unit cell size + angles - orientation is always refined
|
|
bool refine_rotation_axis = false;
|
|
|
|
bool index_ice_rings = true;
|
|
|
|
float max_time = 1.0;
|
|
|
|
std::optional<GoniometerAxis> axis;
|
|
|
|
// output
|
|
std::optional<double> beam_corr_x;
|
|
std::optional<double> beam_corr_y;
|
|
};
|
|
|
|
void LatticeToRodriguesAndLengths_GS(const CrystalLattice &latt, double rod[3], double lengths[3]);
|
|
void LatticeToRodriguesAndLengths_Hex(const CrystalLattice &latt, double rod[3], double ac[3]);
|
|
void LatticeToRodriguesLengthsBeta_Mono(const CrystalLattice &latt,
|
|
double rod[3],
|
|
double lengths[3],
|
|
double &beta_rad);
|
|
|
|
CrystalLattice AngleAxisAndCellToLattice(const double rod[3],
|
|
const double lengths[3],
|
|
double alpha_rad,
|
|
double beta_rad,
|
|
double gamma_rad);
|
|
|
|
bool XtalOptimizer(XtalOptimizerData &data, const std::vector<SpotToSave> &spots);
|
|
|
|
#endif //JFJOCH_XTALOPTIMIZER_H
|