better handling of too high-q peaks

src/ReflectionsInRangeFinder.cpp

@@ -8,9 +8,9 @@ using namespace Eigen;
 
 ReflectionsInRangeFinder::ReflectionsInRangeFinder(const Lattice& lattice)
 {
-    Matrix3f basis = lattice.getBasis();
+    const Matrix3f basis = lattice.getBasis();
 
-    int maxMillerIndex = 100;
+    int maxMillerIndex = 175;
     maxRadius = maxMillerIndex * lattice.getBasisVectorNorms().minCoeff();
     int millerIndicesPerDirection = 2 * maxMillerIndex + 1;
     Matrix3Xf reflections(3, (int)pow(millerIndicesPerDirection, 3));
@@ -33,13 +33,13 @@ ReflectionsInRangeFinder::ReflectionsInRangeFinder(const Lattice& lattice)
     iota(sortIndices.begin(), sortIndices.end(), 0);
     sort(sortIndices.begin(), sortIndices.end(), [&norms](uint32_t i, uint32_t j) { return norms[i] < norms[j]; });
 
-    reflectionsDirections_sorted.resize(3, reflections.cols() - 1);	//leave out  reflection (0,0,0)
+    reflectionsDirections_sorted.resize(3, reflections.cols() - 1); // leave out  reflection (0,0,0)
     norms_sorted.resize(reflections.cols());
     for (int i = 1; i < reflections.cols(); ++i)
     {
         uint32_t sortIndex = sortIndices[i];
         norms_sorted[i] = norms(sortIndex);
-        reflectionsDirections_sorted.col(i-1) = reflections.col(sortIndex) / norms_sorted[i];
+        reflectionsDirections_sorted.col(i - 1) = reflections.col(sortIndex) / norms_sorted[i];
     }
 }
 
@@ -48,12 +48,19 @@ void ReflectionsInRangeFinder::getReflectionsInRanges(EigenSTL::vector_Matrix3Xf
 {
     if (ranges.row(1).maxCoeff() > maxRadius)
     {
-        throw BadInputException("getReflectionsInRanges is called with too large ranges! Limit the maximum resolution of the Bragg peaks!");
+        cerr << "the maximum resolution of Bragg spots exceeds the hardcoded limit of " << maxRadius
+             << "A^-1. These Bragg spots will not be used for indexing, but they will be used for refinement!" << endl;
     }
 
     candidateReflectionsDirections.resize(ranges.cols());
 
     for (int i = 0; i < ranges.cols(); i++)
+    {
+        if (ranges(1, i) > maxRadius)
+        {
+            candidateReflectionsDirections[i] = Matrix3Xf(3, 0);
+        }
+        else
         {
             vector<float>::iterator low, up;
             low = lower_bound(norms_sorted.begin(), norms_sorted.end(), ranges(0, i));
@@ -61,4 +68,5 @@ void ReflectionsInRangeFinder::getReflectionsInRanges(EigenSTL::vector_Matrix3Xf
 
             candidateReflectionsDirections[i] = reflectionsDirections_sorted.block(0, low - norms_sorted.begin(), 3, up - low);
         }
+    }
 }
\ No newline at end of file

src/Sinogram.cpp

@@ -97,6 +97,8 @@ void Sinogram::computeSinogram(const Eigen::Matrix3Xf& ucsDirections, const Eige
         Vector3f l = ucsDirections.col(measuredPeakNumber); // rotation axis
 
         Matrix3Xf& candidateReflectionDirections = candidateReflectionsDirections[measuredPeakNumber];
+        if (candidateReflectionDirections.cols() == 0)
+            continue;
 
         fill(sinogram_oneMeasuredPeak.begin(), sinogram_oneMeasuredPeak.end(), 0);
         int candidatePeaksCount = candidateReflectionDirections.cols();
@@ -204,6 +206,8 @@ void Sinogram::computeSinogramParallel(const Eigen::Matrix3Xf& ucsDirections, co
         Vector3f l = ucsDirections.col(measuredPeakNumber); // rotation axis
 
         Matrix3Xf& candidateReflectionDirections = candidateReflectionsDirections[measuredPeakNumber];
+        if (candidateReflectionDirections.cols() == 0)
+            continue;
 
         fill(sinogram_oneMeasuredPeak.begin(), sinogram_oneMeasuredPeak.end(), 0);
 
@@ -250,6 +254,8 @@ void Sinogram::computeSinogramParallel2(const Eigen::Matrix3Xf& ucsDirections, c
         Vector3f l = ucsDirections.col(measuredPeakNumber); // rotation axis
 
         Matrix3Xf& candidateReflectionDirections = candidateReflectionsDirections[measuredPeakNumber];
+        if (candidateReflectionDirections.cols() == 0)
+            continue;
 
         fill(sinogram_oneMeasuredPeak.begin(), sinogram_oneMeasuredPeak.end(), 0);