1.0.0-rc.174 (#84)

* Rugnux: Performance improvements on GPU and CPU (more of the pre-scan and of scaling on the GPU, faster CPU spot finding and crystal refinement), with unchanged results.
* Rugnux: More robust processing - patches of persistently hot pixels are masked, an inconsistent merge triggers a retry at the measured beam centre, and builds targeting different CPU levels give the same results.
* Rugnux: Improved scaling and merging - reflections with an overloaded pixel are dropped, as in XDS, sparse rotation sweeps are scaled more reliably, and French-Wilson amplitudes use an anisotropic Wilson prior.
* Rugnux: Improved space-group determination - glide planes in groups without a centre of symmetry, screw axes from short or weak axial rows kept when a higher group is adopted, and more reliable decisions on twinned and pseudo-symmetric crystals.
* Rugnux: Improved small-molecule processing - spots that grow wider than the integration disk and split spots are integrated over their measured footprint, sparse lattices are integrated on every frame, and the `.hkl` file holds unmerged scaled reflections (SHELX HKLF 4).
* Rugnux: Reads Rigaku d*TREK SMV images (Saturn CCD), including detector 2theta and encoded pixel overflows; home-source (rotating-anode) datasets were added to the validation battery.
* jfjoch_viewer: Fixed processing failing at the end with "Wrong JPEG library version" on Linux; the merge window shows the space group with proper subscripts and a checklist of crystal pathologies.

Reviewed-on: #84
Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>

tests/WriteReflectionsTest.cpp

@@ -4,6 +4,7 @@
 #include <catch2/catch_all.hpp>
 
 #include <filesystem>
+#include <fstream>
 #include <string>
 #include <cstring>
 
@@ -185,3 +186,34 @@ TEST_CASE("Unmerged MTZ: built on several workers, the same rows as on one", "[w
         CHECK(parallel.batches.back().number == serial.batches.back().number);
     }
 }
+
+TEST_CASE("SHELX .hkl of unmerged fulls: fixed 3I4,2F8.2, scaled to fit, 0 0 0 terminator",
+          "[write_reflections][portable]") {
+    // Two fulls of the same reflection and a Friedel mate: written as measured, nothing averaged. The
+    // largest |I| or sigma is put at 9999.00; an unusable full (sigma not positive) is left out.
+    const std::vector<ScaledFull> fulls{
+            {1, 2, 3, 200000.0f, 2000.0f},
+            {-1, -2, -3, 100000.0f, 1200.0f},
+            {1, 2, 3, -50.0f, 20.0f},
+            {4, 5, 6, 10.0f, 0.0f},
+    };
+    const auto path = (std::filesystem::temp_directory_path() / "jfjoch_scaled_fulls_test.hkl").string();
+    WriteShelxHklReflections(fulls, path, 2);
+
+    std::vector<std::string> lines;
+    {
+        // Closed before the remove: Windows refuses to delete a file that is still open.
+        std::ifstream in(path);
+        for (std::string line; std::getline(in, line);)
+            lines.push_back(line);
+    }
+    std::filesystem::remove(path);
+
+    REQUIRE(lines.size() == 4);
+    for (const auto &line : lines)
+        CHECK(line.size() == 28);
+    CHECK(lines[0] == "   1   2   3 9999.00   99.99");
+    CHECK(lines[1] == "  -1  -2  -3 4999.50   59.99");
+    CHECK(lines[2] == "   1   2   3   -2.50    1.00");
+    CHECK(lines[3] == "   0   0   0    0.00    0.00");
+}