v1.0.0-rc.81

common/DiffractionExperiment.cpp

@@ -7,6 +7,8 @@
 #include "NetworkAddressConvert.h"
 #include "JFJochCompressor.h" // For ZSTD_USE_JFJOCH_RLE
 #include "DiffractionExperiment.h"
+
+#include "CUDAWrapper.h"
 #include "JFJochException.h"
 #include "RawToConvertedGeometry.h"
 #include "../include/spdlog/fmt/fmt.h"
@@ -570,10 +572,14 @@ std::string DiffractionExperiment::GetSampleName() const {
 }
 
 void DiffractionExperiment::CheckDataProcessingSettings(const SpotFindingSettings &settings) {
+    check_finite("Signal to noise threshold", settings.signal_to_noise_threshold);
     check_min("Signal to noise threshold", settings.signal_to_noise_threshold, 1);
     check_min("Photon count threshold", settings.photon_count_threshold, 0);
     check_min("Minimum pixels per spot", settings.min_pix_per_spot, 1);
     check_min("Maximum pixels per spot", settings.max_pix_per_spot, settings.min_pix_per_spot + 1);
+    check_finite("Spot finding high resolution limit", settings.high_resolution_limit);
+    check_finite("Spot finding low resolution limit", settings.low_resolution_limit);
+
     if (settings.high_resolution_limit > 0) {
         check_min("Spot finding high resolution limit", settings.high_resolution_limit, 0.5);
         check_max("Spot finding high resolution limit", settings.high_resolution_limit, 50.0);
@@ -585,7 +591,10 @@ void DiffractionExperiment::CheckDataProcessingSettings(const SpotFindingSetting
         check_min("Spot finding low resolution limit", settings.low_resolution_limit, 1.0);
         check_max("Spot finding low resolution limit", settings.low_resolution_limit, 50.0);
     }
-    check_min("min spot count for powder ring detection", settings.min_spot_count_powder_ring, 5);
+
+    check_min("Ice ring width in Q-space (A^-1)", settings.ice_ring_width_Q_recipA, 0.0);
+    check_max("Ice ring width in Q-space (A^-1)", settings.ice_ring_width_Q_recipA, 1.0);
+    check_finite("Ice ring width in Q-space (A^-1)", settings.ice_ring_width_Q_recipA);
 }
 
 SpotFindingSettings DiffractionExperiment::DefaultDataProcessingSettings() {
@@ -662,11 +671,14 @@ void DiffractionExperiment::FillMessage(StartMessage &message) const {
     message.file_format = file_writer.GetHDF5MasterFormatVersion();
     message.ring_current_mA = dataset.GetRingCurrent_mA();
     message.sample_temperature_K = dataset.GetSampleTemperature_K();
+    message.fluorescence_spectrum = dataset.GetFluorescenceSpectrum();
 
     message.poni_rot1 = dataset.GetPoniRot1_rad();
     message.poni_rot2 = dataset.GetPoniRot2_rad();
     message.poni_rot3 = dataset.GetPoniRot3_rad();
 
+    message.detect_ice_rings = dataset.IsDetectIceRings();
+
     message.channels = {"default"};
 
     switch (GetDetectorType()) {
@@ -1417,11 +1429,15 @@ IndexingAlgorithmEnum DiffractionExperiment::GetIndexingAlgorithm() const {
                 return IndexingAlgorithmEnum::None;
             return IndexingAlgorithmEnum::FFBIDX;
         case IndexingAlgorithmEnum::Auto:
+            if (get_gpu_count() == 0)
+                return IndexingAlgorithmEnum::FFTW;
             if (!cell)
                 return IndexingAlgorithmEnum::FFT;
             return IndexingAlgorithmEnum::FFBIDX;
         case IndexingAlgorithmEnum::FFT:
             return IndexingAlgorithmEnum::FFT;
+        case IndexingAlgorithmEnum::FFTW:
+            return IndexingAlgorithmEnum::FFTW;
         default:
             return IndexingAlgorithmEnum::None;
     }
@@ -1460,7 +1476,7 @@ DiffractionExperiment &DiffractionExperiment::RingCurrent_mA(const std::optional
     return *this;
 }
 
-std::optional<float> DiffractionExperiment::GetSampleTemeperature_K() const {
+std::optional<float> DiffractionExperiment::GetSampleTemperature_K() const {
     return dataset.GetSampleTemperature_K();
 }
 
@@ -1544,3 +1560,21 @@ char DiffractionExperiment::GetCentering() const {
         return 'P';
     return sg->centring_type();
 }
+
+DiffractionExperiment &DiffractionExperiment::FluorescenceSpectrum(const XrayFluorescenceSpectrum &input) {
+    dataset.FluorescenceSpectrum(input);
+    return *this;
+}
+
+DiffractionExperiment &DiffractionExperiment::DetectIceRings(bool input) {
+    dataset.DetectIceRings(input);
+    return *this;
+}
+
+bool DiffractionExperiment::IsDetectIceRings() const {
+    return dataset.IsDetectIceRings();
+}
+
+const XrayFluorescenceSpectrum &DiffractionExperiment::GetFluorescenceSpectrum() const {
+    return dataset.GetFluorescenceSpectrum();
+}