mx/Jungfraujoch
0
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases 42 Wiki Activity

BraggPrediction: Work in progress

Browse Source
This commit is contained in:
leonarski_f
2025-12-18 12:32:03 +01:00
parent 55a6758470
commit 1e48de453d
4 changed files with 4 additions and 26 deletions
Download Patch File Download Diff File Expand all files Collapse all files

1
common/Reflection.h
View File

@@ -22,7 +22,6 @@ struct Reflection {
float sigma;
float dist_ewald;
bool observed = false;
float partiality = 1.0;
};
#endif //JFJOCH_REFLECTION_H

2
image_analysis/IndexAndRefine.cpp
View File

@@ -141,9 +141,9 @@ void IndexAndRefine::QuickPredictAndIntegrate(DataMessage &msg,
BraggPredictionSettings settings_prediction{
.high_res_A = experiment.GetBraggIntegrationSettings().GetDMinLimit_A(),
.ewald_dist_cutoff = ewald_dist_cutoff,
.max_hkl = 100,
.centering = outcome.symmetry.centering,
.ewald_dist_cutoff = ewald_dist_cutoff,
};
auto nrefl = prediction.Calc(experiment, *outcome.lattice_candidate, settings_prediction);

4
image_analysis/bragg_prediction/BraggPrediction.h
View File

@@ -12,12 +12,10 @@
struct BraggPredictionSettings {
float high_res_A = 1.5;
float ewald_dist_cutoff = 0.0005;
int max_hkl = 100;
char centering = 'P';
// Still parameters
float ewald_dist_cutoff = 0.0005;
// Rotation parameters
Coord rotation_axis = Coord(1, 0, 0);
int image_number = 0;

23
image_analysis/bragg_prediction/BraggPredictionRotation.cpp
View File

@@ -176,25 +176,7 @@ int BraggPredictionRotation::Calc(const DiffractionExperiment &experiment,
if (i >= max_reflections) break;
const float phi = sols[si];
// Rossmann partiality model (geometric overlap)
// Reflection interval: [phi - half_mosaicity, phi + half_mosaicity]
// Image interval: [phi0, phi1]
float refl_start = phi - half_mosaicity;
float refl_end = phi + half_mosaicity;
float overlap_start = std::max(refl_start, phi0);
float overlap_end = std::min(refl_end, phi1);
if (overlap_end < overlap_start)
continue; // No physical overlap
float partiality = 1.0f;
if (mosaicity_rad > 1e-6f) {
partiality = (overlap_end - overlap_start) / mosaicity_rad;
if (partiality > 1.0f) partiality = 1.0f;
}
const float cos_p = cosf(phi);
const float sin_p = sinf(phi);
@@ -232,8 +214,7 @@ int BraggPredictionRotation::Calc(const DiffractionExperiment &experiment,
.predicted_x = x,
.predicted_y = y,
.d = d,
.dist_ewald = sqrtf(S_x * S_x + S_y * S_y + S_z * S_z) - one_over_wavelength,
.partiality = partiality
.dist_ewald = sqrtf(S_x * S_x + S_y * S_y + S_z * S_z) - one_over_wavelength
};
++i;
}