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BraggPrediction: inline dist Ewald sphere calculation

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This commit is contained in:
leonarski_f
2025-10-04 18:08:03 +02:00
parent 4d679496b0
commit 0b65f4f604
1 changed files with 14 additions and 4 deletions
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18
image_analysis/bragg_integration/BraggPrediction.cpp
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@@ -8,6 +8,7 @@ std::multimap<float, Reflection> CalcBraggPredictions(const DiffractionExperimen
float high_res_A,
float ewald_dist_cutoff,
int max_hkl) {
// Assumption: Scattering vector is (0,0,1)
std::multimap<float, Reflection> reflections;
auto geom = experiment.GetDiffractionGeometry();
@@ -17,6 +18,8 @@ std::multimap<float, Reflection> CalcBraggPredictions(const DiffractionExperimen
float one_over_dmax = 1.0f / high_res_A;
float one_over_dmax_sq = one_over_dmax * one_over_dmax;
float one_over_wavelength = 1.0f/ geom.GetWavelength_A();
Coord Astar = lattice.Astar();
Coord Bstar = lattice.Bstar();
Coord Cstar = lattice.Cstar();
@@ -42,23 +45,30 @@ std::multimap<float, Reflection> CalcBraggPredictions(const DiffractionExperimen
float recip_y = AhBk_y + Cstar.y * l;
float recip_z = AhBk_z + Cstar.z * l;
float dot = recip_x * recip_x + recip_y * recip_y + recip_z * recip_z;
// Check resolution (actually through 1/d^2)
float dot_xy = recip_y * recip_y + recip_z * recip_z;
float dot = dot_xy + recip_x * recip_x;
if (dot > one_over_dmax_sq)
continue;
float d = 1.0f / sqrtf(dot);
Coord recip(recip_x, recip_y, recip_z);
// Get Distance from Ewald sphere, to check if reflection is in diffracting condition
float S_z = recip_z + one_over_wavelength;
float S_len = sqrtf(dot_xy + S_z * S_z);
float dist_ewald_sphere = std::fabs(geom.DistFromEwaldSphere(recip));
float dist_ewald_sphere = std::fabs(S_len - one_over_wavelength);
if (!std::isfinite(dist_ewald_sphere) || dist_ewald_sphere > ewald_dist_cutoff )
continue;
Coord recip(recip_x, recip_y, recip_z);
auto [x,y] = geom.RecipToDector(recip);
if ((x < 0) || (x >= det_width_pxl) || (y < 0) || (y >= det_height_pxl))
continue;
float d = 1.0f / sqrtf(dot);
reflections.insert(std::make_pair(dist_ewald_sphere, Reflection{
.h = h,
.k = k,