Refactor asu reflection prediction for laue data

src/dials/algorithms/integration/fit/tof_line_profile.py

@@ -122,7 +122,8 @@ def compute_line_profile_data_for_reflection(
  l.fit()
  line_profile = l.result()
  fit_intensity = integrate.simpson(line_profile, x=tof)
- except ValueError:
+ except ValueError as e:
+ print("fit error", e)
  return [], [], [], [], -1, -1, -1, -1
 
  if n_background > 0:

src/dials/algorithms/integration/tof/tof_integration.h

@@ -45,9 +45,9 @@ namespace dials { namespace algorithms {
  using scitbx::constants::Planck;
 
  void get_asu_reflections(af::shared<cctbx::miller::index<int> > indices,
- af::shared<cctbx::miller::index<int> > predicted_indices,
+ af::shared<cctbx::miller::index<int> > asu_predicted_indices,
  af::shared<double> wavelengths,
- af::shared<double> predicted_wavelengths,
+ af::shared<double> asu_predicted_wavelengths,
  af::shared<bool> asu_reflection,
  cctbx::sgtbx::space_group space_group
 
@@ -58,7 +58,8 @@ namespace dials { namespace algorithms {
 
  DIALS_ASSERT(indices.size() == asu_reflection.size());
  DIALS_ASSERT(indices.size() == wavelengths.size());
- DIALS_ASSERT(predicted_indices.size() == predicted_wavelengths.size());
+ DIALS_ASSERT(asu_predicted_indices.size() == asu_predicted_wavelengths.size());
+
  const char* hall_symbol = space_group.type().hall_symbol().c_str();
  const gemmi::SpaceGroup* gemmi_sg_ptr =
  gemmi::find_spacegroup_by_ops(gemmi::symops_from_hall(hall_symbol));
@@ -75,29 +76,14 @@ namespace dials { namespace algorithms {
  int isym = hkl_mover.move_to_asu(hkl);
  merged_hkls[i_refl] = cctbx::miller::index<>(hkl[0], hkl[1], hkl[3]);
  }
- int matched = 0;
- int unmatched = 0;
- for (std::size_t i = 0; i < indices.size(); ++i) {
- bool match = false;
- for (std::size_t j = 0; j < predicted_indices.size(); ++j) {
- if (indices[i] == predicted_indices[j]) {
- match = true;
- matched++;
- break;
- }
- }
- if (!match) {
- unmatched++;
- }
- }
 
- for (std::size_t i = 0; i < predicted_indices.size(); ++i) {
- cctbx::miller::index<> p_hkl = predicted_indices[i];
+ for (std::size_t i = 0; i < asu_predicted_indices.size(); ++i) {
+ cctbx::miller::index<> p_hkl = asu_predicted_indices[i];
  int closest_match = -1;
  double min_wl_diff = -1;
- for (std::size_t j = 0; j < indices.size(); ++j) {
- if (p_hkl == indices[j]) {
- double wl_diff = std::abs(wavelengths[j] - predicted_wavelengths[j]);
+ for (std::size_t j = 0; j < merged_hkls.size(); ++j) {
+ if (p_hkl == merged_hkls[j]) {
+ double wl_diff = std::abs(wavelengths[j] - asu_predicted_wavelengths[i]);
  if (min_wl_diff < 0 || wl_diff < min_wl_diff) {
  closest_match = j;
  }

src/dials/algorithms/spot_prediction/reflection_predictor.h

@@ -1372,18 +1372,18 @@ namespace dials { namespace algorithms {
  cctbx::miller::index_generator indices =
  cctbx::miller::index_generator(unit_cell_, space_group_type_, false, dmin_);
 
- af::shared<miller_index> indices_arr = indices.to_array();
-
  af::reflection_table table;
  af::shared<double> wavelength_column;
  table["wavelength_cal"] = wavelength_column;
  af::shared<vec3<double> > s0_column;
  table["s0_cal"] = s0_column;
  laue_prediction_data predictions(table);
 
- for (std::size_t i = 0; i < indices_arr.size(); ++i) {
- miller_index h = indices_arr[i];
-
+ for (;;) {
+ miller_index h = indices.next();
+ if (h.is_zero()) {
+ break;
+ }
  vec3<double> q = setting_rotation * rotation * fixed_rotation * ub_ * h;
 
  // Calculate the wavelength required to meet the diffraction condition