mx/Jungfraujoch
2
1
Fork 0
Code Issues Pull Requests 1 Actions Packages Projects Releases 55 Wiki Activity

XtalOptimizer: Accept std::vector<std::vector<SpotToSave>> for spots input, to distinguish spots between different images

Browse Source
This commit is contained in:
leonarski_f
2026-05-29 14:19:47 +02:00
parent 8660558341
commit 07d7174eff
6 changed files with 74 additions and 89 deletions
Download Patch File Download Diff File Expand all files Collapse all files
image_analysis/RotationIndexer.cpp
+5 -35
View File
@@ -11,6 +11,7 @@
RotationIndexer::RotationIndexer(const DiffractionExperiment &x, IndexerThreadPool &indexer)
: experiment(x),
index_ice_rings(x.GetIndexingSettings().GetIndexIceRings()),
v_(experiment.GetImageNum()),
axis_(x.GetGoniometer()),
geom_(x.GetDiffractionGeometry()),
updated_geom_(geom_),
@@ -40,39 +41,8 @@ RotationIndexer::RotationIndexer(const DiffractionExperiment &x, IndexerThreadPo
void RotationIndexer::TryIndex() {
// Index
std::vector<SpotToSave> v_sel;
std::vector<Coord> coords_sel;
if (coords_.size() > max_spots) {
// Indices into v_ / coords_
std::vector<std::size_t> idx(coords_.size());
std::iota(idx.begin(), idx.end(), std::size_t{0});
// Sort indices by descending intensity
std::partial_sort(
idx.begin(),
idx.begin() + max_spots,
idx.end(),
[this](std::size_t a, std::size_t b) {
return v_[a].intensity > v_[b].intensity;
}
);
v_sel.reserve(max_spots);
coords_sel.reserve(max_spots);
for (std::size_t i = 0; i < max_spots; ++i) {
const std::size_t k = idx[i];
v_sel.emplace_back(v_[k]);
coords_sel.emplace_back(coords_[k]);
}
} else {
v_sel = v_;
coords_sel = coords_;
}
auto indexer_result = indexer_.Run(experiment, coords_sel);
auto indexer_result = indexer_.Run(experiment, coords_);
if (!indexer_result.lattice.empty() && indexer_result.lattice[0].CalcVolume() > 1.0) {
auto sg = experiment.GetGemmiSpaceGroup();
if (sg) {
@@ -108,7 +78,7 @@ void RotationIndexer::TryIndex() {
if (data.crystal_system == gemmi::CrystalSystem::Monoclinic)
data.latt.ReorderMonoclinic();
if (XtalOptimizer(data, v_sel)) {
if (XtalOptimizer(data, v_)) {
indexed_lattice = data.latt;
updated_geom_ = data.geom;
axis_ = data.axis;
@@ -135,12 +105,12 @@ std::optional<RotationIndexerResult> RotationIndexer::ProcessImage(int64_t image
const auto rot = axis_->GetTransformationAngle(angle_deg);
if (!indexed_lattice && image >= last_accumulated_image + image_stride) {
v_.reserve(v_.size() + spots.size());
v_[image].reserve(spots.size());
coords_.reserve(coords_.size() + spots.size());
for (const auto &s: spots) {
if (index_ice_rings || !s.ice_ring) {
v_.emplace_back(s);
v_[image].emplace_back(s);
coords_.emplace_back(rot * s.ReciprocalCoord(geom_));
}
}