leonarski_f
fc68a9baed
Build Packages / Unit tests (push) Skipped
Build Packages / build:rpm (ubuntu2404_nocuda) (push) Successful in 8m34s
Build Packages / build:rpm (ubuntu2204_nocuda) (push) Successful in 10m0s
Build Packages / build:rpm (rocky8_nocuda) (push) Successful in 10m23s
Build Packages / build:rpm (rocky8_sls9) (push) Successful in 10m23s
Build Packages / build:rpm (rocky9_nocuda) (push) Successful in 11m16s
Build Packages / build:rpm (rocky9_sls9) (push) Successful in 11m49s
Build Packages / build:rpm (ubuntu2404) (push) Successful in 8m32s
Build Packages / build:rpm (ubuntu2204) (push) Successful in 9m15s
Build Packages / XDS test (durin plugin) (push) Successful in 7m16s
Build Packages / Generate python client (push) Successful in 16s
Build Packages / build:rpm (rocky9) (push) Successful in 10m12s
Build Packages / Create release (push) Skipped
Build Packages / Build documentation (push) Successful in 47s
Build Packages / DIALS test (push) Successful in 10m18s
Build Packages / XDS test (JFJoch plugin) (push) Successful in 5m46s
Build Packages / build:rpm (rocky8) (push) Successful in 1h41m2s
Build Packages / XDS test (neggia plugin) (push) Successful in 1h59m18s
This is an UNSTABLE release. The release has significant modifications for data processing - in case of troubles go back to 1.0.0-rc.144. jfjoch_process: Generate a dedicated file (_process.h5), which can be used as a replacement for the _master.h5 file for a reanalyzed dataset. jfjoch_process: Improve the performance of scaling and merging, implement on the fly scaling. jfjoch_writer: All final data analysis results are repopulated in the _master.h5 file. jfjoch_scale: Dedicated tool for rescaling/merging existing data. jfjoch_viewer: Fix bugs where pixel labels where displayed on a wrong pixel. WARNING! Scaling and merging are experimental at the moment, and may not provide reasonable results for the time being. Reviewed-on: #56
48 lines
1.3 KiB
C++
48 lines
1.3 KiB
C++
// SPDX-FileCopyrightText: 2025 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
|
|
// SPDX-License-Identifier: GPL-3.0-only
|
|
|
|
#pragma once
|
|
|
|
#include "HKLKey.h"
|
|
#include "Merge.h"
|
|
#include "../../common/DiffractionExperiment.h"
|
|
#include "../IntegrationOutcome.h"
|
|
|
|
#include <map>
|
|
|
|
|
|
struct ScaleOnTheFlyResult {
|
|
double B = 0;
|
|
double G = 1.0;
|
|
double mos = 0.1;
|
|
double wedge = 0.1;
|
|
double cc = NAN;
|
|
size_t cc_n = 0;
|
|
float time_s = 0.0;
|
|
bool succesful = false;
|
|
double R[2] = {0.001, 0.001};
|
|
double beam_corr[2] = {0, 0};
|
|
double p0[3] = {0, 0, 0};
|
|
};
|
|
|
|
class ScaleOnTheFly {
|
|
constexpr static size_t MIN_REFLECTIONS = 20;
|
|
|
|
const std::optional<gemmi::SpaceGroup> sg;
|
|
const PartialityModel model;
|
|
const ScalingSettings s;
|
|
const std::optional<double> rot_wedge_deg;
|
|
const bool refine_rot_wedge;
|
|
const HKLKeyGenerator hkl_key_generator;
|
|
std::map<HKLKey, double> reference_data;
|
|
|
|
bool Accept(const Reflection &r) const;
|
|
[[nodiscard]] std::pair<double, size_t> CalculateGlobalCC(const std::vector<Reflection> &reflections) const;
|
|
public:
|
|
ScaleOnTheFly(const DiffractionExperiment &x, const std::vector<MergedReflection> &ref);
|
|
|
|
void Scale(IntegrationOutcome &integration_outcome) const;
|
|
void Scale(std::vector<IntegrationOutcome> &integration_outcome, size_t nthreads = 0) const;
|
|
};
|
|
|