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Jungfraujoch/common/DiffractionExperiment.h
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v1.0.0-rc.158 (#68)
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* Analysis: The azimuthal-integration solid-angle correction now follows the incidence angle to the detector normal (`cos^3` of that angle) instead of `cos^3(2*theta)`, so it is correct for a tilted detector and matches PyFAI `solidAngleArray` and MAX IV azint (unchanged for an untilted detector). Crystal geometry refinement (`XtalOptimizer`) no longer silently ignores an imported PONI `rot3` (rotation about the beam): it is applied as a fixed rotation in the residual so refinement stays consistent with the rest of the pipeline. Polarization and azimuthal binning already honoured `rot3` through the full PONI rotation.
* jfjoch_viewer: Open datasets on the WSL2/UNC filesystem (paths starting `\\`); write processing outputs next to the input file, with a Browse button and independent `_process.h5` / merged `.mtz`/`.cif` toggles; and show the determined space group in the merge-statistics window.
* rugnux: Accept an absolute `-o` output prefix in offline processing.
* Packaging: The self-contained Linux viewer `.tgz` now bundles cuFFT, so it runs without a system CUDA toolkit (`.deb`/`.rpm` are unchanged, distro-managed).
* Docs: Bring the analysis references up to date with the code. `docs/CPU_DATA_ANALYSIS.md` now reflects the unified profile-fit Bragg integration engine, multi-lattice indexing, azimuthal phi binning, the radial parallax/bandwidth profile with sub-pixel centring, the rot3d capture-fraction handling and the automatic CC1/2 resolution cutoff, and drops the descriptions of features that were never implemented (French-Wilson amplitudes, the still excitation-error partiality model); `docs/RUGNUX.md` documents the new `--resolution-cutoff`/`--resolution-cc-target`/`--resolution-shells`, `--min-captured-fraction`, `--mosaicity`, `--reference-column`, the azimuthal correction toggles and the geometry-override options, and corrects the `-N` default. The outdated in-source design notes (ICE_RING_DETECTION, BRAGG_INTEGRATION_ENGINE, NEXTGEN_INTEGRATOR) are removed.Reviewed-on: #68

Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-07-12 19:42:29 +02:00

424 lines
16 KiB
C++

// SPDX-FileCopyrightText: 2024 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#pragma once
#include <chrono>
#include <exception>
#include <optional>
#include "../compression/CompressionAlgorithmEnum.h"
#include "UnitCell.h"
#include "Coord.h"
#include "Definitions.h"
#include "JFJochMessages.h"
#include "DetectorSetup.h"
#include "../image_analysis/spot_finding/SpotFindingSettings.h"
#include "DatasetSettings.h"
#include "ROIMap.h"
#include "InstrumentMetadata.h"
#include "ImageFormatSettings.h"
#include "DetectorSettings.h"
#include "AzimuthalIntegrationSettings.h"
#include "FileWriterSettings.h"
#include "DiffractionGeometry.h"
#include "CompressedImage.h"
#include "IndexingSettings.h"
#include "BraggIntegrationSettings.h"
#include "ScalingSettings.h"
#include <gemmi/symmetry.hpp>
enum class DetectorMode {
Standard, PedestalG0, PedestalG1, PedestalG2, DarkMask
};
struct AcquisitionDeviceNetConfig {
std::string mac_addr;
std::string ipv4_addr;
uint64_t udp_port;
};
struct DetectorModuleConfig {
uint64_t udp_dest_port_1;
uint64_t udp_dest_port_2;
std::string ipv4_src_addr_1;
std::string ipv4_src_addr_2;
std::string ipv4_dest_addr_1;
std::string ipv4_dest_addr_2;
std::string mac_addr_dest_1;
std::string mac_addr_dest_2;
uint32_t module_id_in_data_stream;
uint32_t data_stream;
};
class DiffractionExperiment {
int64_t ndatastreams;
std::optional<std::chrono::microseconds> zmq_preview_period = std::chrono::seconds(1);
DetectorMode mode;
uint64_t series_id;
// Dataset settings
DatasetSettings dataset;
InstrumentMetadata instrument;
ImageFormatSettings image_format_settings;
DetectorSettings detector_settings;
AzimuthalIntegrationSettings az_integration_settings;
DetectorSetup detector;
FileWriterSettings file_writer;
IndexingSettings indexing;
BraggIntegrationSettings bragg_integration_settings;
ScalingSettings scaling_settings;
DarkMaskSettings dark_mask_settings;
ROIMap roi_mask;
int64_t summation;
bool cpu_summation;
std::string detector_update_zmq_addr;
public:
// Public methods are atomic
DiffractionExperiment();
DiffractionExperiment(const DetectorSetup& geom);
// Methods below can be chained together
DiffractionExperiment& Detector(const DetectorSetup& input);
DiffractionExperiment& Mode(DetectorMode input);
DiffractionExperiment& DataStreams(int64_t input);
DiffractionExperiment& PedestalG0Frames(int64_t input);
DiffractionExperiment& PedestalG1Frames(int64_t input);
DiffractionExperiment& PedestalG2Frames(int64_t input);
DiffractionExperiment& FrameTime(std::chrono::nanoseconds frame_time,
std::chrono::nanoseconds in_count_time = std::chrono::nanoseconds(0));
DiffractionExperiment& ZMQPreviewPeriod(const std::optional<std::chrono::microseconds> &input);
DiffractionExperiment& UseInternalPacketGenerator(bool input);
DiffractionExperiment& InternalPacketGeneratorImages(int64_t input);
DiffractionExperiment& MaskModuleEdges(bool input);
DiffractionExperiment& MaskChipEdges(bool input);
DiffractionExperiment& QRangeForAzimInt_recipA(float low, float high);
DiffractionExperiment& BkgEstimateQRange_recipA(float low, float high);
DiffractionExperiment& QSpacingForAzimInt_recipA(float input);
DiffractionExperiment& StorageCells(int64_t input);
DiffractionExperiment& StorageCellStart(int64_t input = 15);
DiffractionExperiment& UsingGainHG0(bool input);
DiffractionExperiment& FixedGainG1(bool input);
DiffractionExperiment& IncrementRunNumber();
DiffractionExperiment& JungfrauConvPhotonCnt(bool input);
DiffractionExperiment& PulsedSource(bool input);
DiffractionExperiment& ImagesPerTrigger(int64_t input);
DiffractionExperiment& NumTriggers(int64_t triggers);
DiffractionExperiment& IncidentEnergy_keV(float input);
DiffractionExperiment& BeamX_pxl(float input);
DiffractionExperiment& BeamY_pxl(float input);
DiffractionExperiment& DetectorDistance_mm(float input);
DiffractionExperiment& FilePrefix(std::string input);
DiffractionExperiment& FilePrefixTrusted(std::string input); // offline/local: no CheckPath guard (absolute allowed)
DiffractionExperiment& Compression(CompressionAlgorithm input);
DiffractionExperiment& SetUnitCell(const std::optional<UnitCell> &cell);
DiffractionExperiment& SpaceGroupNumber(std::optional<int64_t> input);
DiffractionExperiment& SampleName(const std::string &input);
DiffractionExperiment& AttenuatorTransmission(const std::optional<float> &input);
DiffractionExperiment& TotalFlux(const std::optional<float> &input);
DiffractionExperiment& Goniometer(const std::optional<GoniometerAxis> &input);
DiffractionExperiment& HeaderAppendix(const nlohmann::json& input);
DiffractionExperiment& ImageAppendix(const nlohmann::json& input);
DiffractionExperiment& Summation(int64_t input);
DiffractionExperiment& MaxSpotCount(int64_t input);
DiffractionExperiment& ImagesPerFile(int64_t input);
DiffractionExperiment& LossyCompressionSerialMX(float input);
DiffractionExperiment& LossyCompressionPoisson(const std::optional<int64_t> &input);
DiffractionExperiment& SaveCalibration(const std::optional<bool> &input);
DiffractionExperiment& ImportDatasetSettings(const DatasetSettings& input);
DiffractionExperiment& EigerBitDepth(const std::optional<int64_t> &input);
DiffractionExperiment& ImportInstrumentMetadata(const InstrumentMetadata& input);
DiffractionExperiment& ApplyPixelMask(bool input);
DiffractionExperiment& ElectronSource(bool input);
DiffractionExperiment& OverwriteExistingFiles(bool input);
DiffractionExperiment& SetFileWriterFormat(FileWriterFormat input);
DiffractionExperiment& IndexingAlgorithm(IndexingAlgorithmEnum input);
DiffractionExperiment& GeomRefinementAlgorithm(GeomRefinementAlgorithmEnum input);
DiffractionExperiment& IndexingTolerance(float input);
DiffractionExperiment& GridScan(const std::optional<GridScanSettings>& input);
DiffractionExperiment& RingCurrent_mA(const std::optional<float>& input);
DiffractionExperiment& SampleTemperature_K(const std::optional<float> &input);
DiffractionExperiment& PoniRot1_rad(float input);
DiffractionExperiment& PoniRot2_rad(float input);
DiffractionExperiment& PoniRot3_rad(float input);
DiffractionExperiment& FluorescenceSpectrum(const XrayFluorescenceSpectrum& input);
DiffractionExperiment& DetectIceRings(bool input);
DiffractionExperiment& RunNumber(uint64_t input);
IndexingSettings GetIndexingSettings() const;
DiffractionExperiment& ImportIndexingSettings(const IndexingSettings &input);
InstrumentMetadata GetInstrumentMetadata() const;
DiffractionExperiment& ImportImageFormatSettings(const ImageFormatSettings& input);
ImageFormatSettings GetImageFormatSettings() const;
DiffractionExperiment& ImportDetectorSettings(const DetectorSettings& input);
DetectorSettings GetDetectorSettings() const;
DiffractionExperiment& ImportAzimuthalIntegrationSettings(const AzimuthalIntegrationSettings& input);
AzimuthalIntegrationSettings GetAzimuthalIntegrationSettings() const;
DiffractionExperiment& ImportBraggIntegrationSettings(const BraggIntegrationSettings& input);
BraggIntegrationSettings GetBraggIntegrationSettings() const;
DiffractionExperiment& ImportFileWriterSettings(const FileWriterSettings& input);
FileWriterSettings GetFileWriterSettings() const;
DiffractionExperiment &ImportDarkMaskSettings(const DarkMaskSettings &input);
DarkMaskSettings GetDarkMaskSettings() const;
DiffractionExperiment &ImportScalingSettings(const ScalingSettings& input);
ScalingSettings GetScalingSettings() const;
DatasetSettings GetDatasetSettings() const;
void FillMessage(StartMessage &message) const;
static void CheckDataProcessingSettings(const SpotFindingSettings& settings);
static SpotFindingSettings DefaultDataProcessingSettings();
DetectorMode GetDetectorMode() const;
int64_t GetBitDepthReadout() const; // 12 bit is OK :)
int64_t GetSaturationLimit() const;
int64_t GetOverflow() const;
int64_t GetUnderflow() const;
int64_t GetPedestalG0Frames() const;
int64_t GetPedestalG1Frames() const;
int64_t GetPedestalG2Frames() const;
int64_t GetImageNum() const;
int64_t GetFrameNum() const;
int64_t GetFrameNumPerTrigger() const;
std::chrono::nanoseconds GetFrameTime() const;
std::chrono::nanoseconds GetDetectorPeriod() const;
std::chrono::nanoseconds GetImageTime() const;
std::chrono::nanoseconds GetImageCountTime() const;
std::chrono::nanoseconds GetFrameCountTime() const;
bool GetFrameCountTimeAuto() const;
DiffractionExperiment& StorageCellDelay(std::chrono::nanoseconds input);
std::chrono::nanoseconds GetStorageCellDelay() const;
DiffractionExperiment& DetectorDelay(std::chrono::nanoseconds input);
std::chrono::nanoseconds GetDetectorDelay() const;
int64_t GetMaxCompressedSize() const;
int64_t GetImageBufferLocationSize() const;
int64_t GetDataStreamsNum() const;
int64_t GetModulesNum(uint16_t data_stream) const;
int64_t GetModulesNum() const;
int64_t GetFirstModuleOfDataStream(uint16_t data_stream) const;
int64_t GetPixelsNum() const;
int64_t GetYPixelsNum() const;
int64_t GetXPixelsNum() const;
int64_t GetPixelsNumConv() const; // This is actual / converted number
int64_t GetYPixelsNumConv() const;
int64_t GetXPixelsNumConv() const;
int64_t GetPixel0OfModuleConv(uint16_t module_number) const;
int64_t GetModuleFastDirectionStep(uint16_t module_number) const;
int64_t GetModuleSlowDirectionStep(uint16_t module_number) const;
Coord GetModuleFastDirection(uint16_t module_number) const;
Coord GetModuleSlowDirection(uint16_t module_number) const;
std::optional<std::chrono::microseconds> GetZMQPreviewPeriod() const;
int64_t GetDefaultPlotBinning() const;
bool IsUsingInternalPacketGen() const;
int64_t GetInternalPacketGeneratorImages() const;
uint32_t GetSrcIPv4Address(uint32_t data_stream, uint32_t half_module) const;
bool GetMaskModuleEdges() const;
bool GetMaskChipEdges() const;
float GetLowQForAzimInt_recipA() const;
float GetHighQForAzimInt_recipA() const;
float GetQSpacingForAzimInt_recipA() const;
float GetLowQForBkgEstimate_recipA() const;
float GetHighQForBkgEstimate_recipA() const;
int64_t GetStorageCellNumber() const;
int64_t GetStorageCellStart() const;
int64_t GetMaxSpotCount() const;
float GetPixelSize_mm() const;
std::string GetSourceName() const;
std::string GetSourceType() const;
std::string GetInstrumentName() const;
std::string GetDetectorDescription() const;
std::vector<std::string> GetDetectorModuleHostname() const;
DiffractionExperiment& ApplySolidAngleCorr(bool input);
DiffractionExperiment& PolarizationFactor(const std::optional<float> &input);
DiffractionExperiment& BandwidthFWHM(const std::optional<float> &input);
bool GetApplySolidAngleCorr() const;
std::optional<float> GetPolarizationFactor() const;
std::optional<float> GetBandwidthFWHM() const;
int64_t GetUDPInterfaceCount() const;
std::vector<DetectorModuleConfig> GetDetectorModuleConfig(const std::vector<AcquisitionDeviceNetConfig>& net_config) const;
bool IsFixedGainG1() const;
bool IsUsingGainHG0() const;
uint64_t GetRunNumber() const;
std::string GetRunName() const;
bool IsJungfrauConvPhotonCnt() const;
const DetectorSetup& GetDetectorSetup() const;
DetectorSetup& Detector();
bool IsPulsedSource() const;
bool IsElectronSource() const;
bool IsSpotFindingEnabled() const;
float GetPhotonEnergyForConversion_keV() const;
std::optional<float> GetAttenuatorTransmission() const;
std::optional<float> GetTotalFlux() const;
std::optional<GoniometerAxis> GetGoniometer() const;
std::optional<GridScanSettings> GetGridScan() const;
const nlohmann::json& GetHeaderAppendix() const;
const nlohmann::json& GetImageAppendix() const;
std::optional<UnitCell> GetUnitCell() const;
std::string GetUnitCellString() const;
std::optional<int64_t> GetSpaceGroupNumber() const;
bool GetSaveCalibration() const;
int64_t GetSummation() const;
int64_t GetFPGASummation() const;
std::string GetSampleName() const;
float GetIncidentEnergy_keV() const;
float GetWavelength_A() const;
float GetBeamX_pxl() const;
float GetBeamY_pxl() const;
float GetDetectorDistance_mm() const;
Coord GetScatteringVector() const;
std::string GetFilePrefix() const;
CompressionAlgorithm GetCompressionAlgorithm() const;
int64_t GetNumTriggers() const;
ROIMap& ROI();
const ROIMap& ROI() const;
std::vector<uint16_t> ExportROIMap() const;
int64_t GetImagesPerFile() const;
float GetLossyCompressionSerialMX() const;
std::optional<int64_t> GetLossyCompressionPoisson() const;
std::string GetExperimentGroup() const;
std::optional<int64_t> GetPixelValueLowThreshold() const;
DiffractionExperiment &PixelValueLowThreshold(const std::optional<int64_t>& input);
std::optional<int64_t> GetPixelValueHighThreshold() const;
DiffractionExperiment &PixelValueHighThreshold(const std::optional<int64_t>& input);
DiffractionExperiment& BitDepthImage(const std::optional<int64_t> &input);
DiffractionExperiment& PixelSigned(const std::optional<bool> &input);
bool IsGeometryTransformed() const;
DiffractionExperiment& GeometryTransformation(bool input);
int64_t GetImageFillValue() const;
DiffractionExperiment& JungfrauConversionFactor_keV(const std::optional<float> &input);
std::optional<float> GetJungfrauConversionFactor_keV() const;
DiffractionExperiment& AutoSummation(bool input);
bool GetAutoSummation() const;
int64_t GetByteDepthImage() const;
int64_t GetByteDepthFPGA() const;
bool IsPixelSigned() const;
bool IsPedestalRun() const;
DiffractionExperiment &Raw();
DiffractionExperiment &Conversion();
float GetPedestalG0RMSLimit() const;
uint32_t GetPedestalMinImageCount() const;
float GetEigerThreshold_keV() const;
int64_t GetEigerBitDepth() const;
DetectorTiming GetDetectorTiming() const;
bool IsDetectorModuleSync() const;
[[nodiscard]] DetectorType GetDetectorType() const;
[[nodiscard]] bool IsMaskPixelsWithoutG0() const;
[[nodiscard]] bool IsApplyPixelMask() const;
DiffractionExperiment& CPUSummation(bool input);
[[nodiscard]] bool IsCPUSummation() const;
[[nodiscard]] FileWriterFormat GetFileWriterFormat() const;
DiffractionGeometry GetDiffractionGeometry() const;
void CalcAzIntCorrRawCoord(float *output, size_t module_number) const;
void CalcSpotFinderResolutionMap(float *data, size_t module_number) const;
CompressedImageMode GetImageMode() const;
// Resolves the configured algorithm to a concrete one from GPU availability and
// unit-cell presence: Auto -> FFTW/FFT/FFBIDX, and FFBIDX without a cell -> None.
// Never returns Auto - the indexer pool relies on this and cannot resolve Auto itself.
IndexingAlgorithmEnum GetIndexingAlgorithm() const;
GeomRefinementAlgorithmEnum GetGeomRefinementAlgorithm() const;
float GetIndexingTolerance() const;
std::optional<float> GetSampleTemperature_K() const;
std::optional<float> GetRingCurrent_mA() const;
float GetPoniRot1_rad() const;
float GetPoniRot2_rad() const;
float GetPoniRot3_rad() const;
std::optional<gemmi::SpaceGroup> GetGemmiSpaceGroup() const;
gemmi::CrystalSystem GetCrystalSystem() const;
std::string GetSpaceGroupName() const;
char GetCentering() const;
const XrayFluorescenceSpectrum &GetFluorescenceSpectrum() const;
bool IsDetectIceRings() const;
int64_t GetDarkMaskNumberOfFrames() const;
bool IsRotationIndexing() const;
std::optional<double> GetRotationWedgeForScaling() const;
bool GetRefineRotationWedgeInScaling() const;
};