The rugnux library wrote its results itself: _process.h5 through a FileWriter, the merged/twin/_mr reflection files, the unmerged MTZs, the maps and their MTZ, the placed models, _detector.jpg and _plot.txt, and on a doubled cell it renamed files on disk. It now writes none of them. - MtzTable (common/MtzTable.h): an MTZ file's header, columns and batch headers with no file behind it. It replaces MergedReflectionsMessage and MapCoefficientsMessage in the END message, with one CBOR encoding. WriteMtz (writer/WriteRugnuxFiles.h) is the one serialiser, used by rugnux and jfjoch_writer alike; it refuses a table whose columns differ in length, name a missing dataset, carry a malformed batch header or name a space group gemmi does not know. MergedMtzTable and UnmergedMtzTable build the tables the old writers built. - ProcessResult::outputs (RugnuxOutputs) holds, for the output pass only: the answer's merge (MTZ table plus what the .cif/.hkl are written from), the twin hypothesis' and the model's choice's merges, the unmerged and unmerged-partials tables, the maps (coefficients always; the grids only with ProcessConfig::keep_map_grids), the placed models, the detector JPEG and the per-image plot table, and the start message of the no-lattice _process.h5. Map RMS is taken from the grid in memory, as the CCP4 header stated it, whether or not the map is kept. - The per-image analysis goes to a caller-supplied RugnuxImageSink; rugnux and the viewer give a FileWriter-based ProcessFileSink. The geometry pre-pass no longer makes a _01_process.h5. - The doubled cell keeps both output sets: the answer's in outputs, the other's in DoubledCell::other_outputs with its suffix; the report names files by suffix after the caller's prefix. - The output prefix, write_process_h5 and the observation dump path are gone from ProcessConfig; --dump-observations is a callback. - What used to be gated on having files to write (model validation and MR, the twin-hypothesis merges, the finalist ledger, the scaled fulls, the unmerged tables) is gated on the output pass instead, so a caller with no prefix gets the same results. - RugnuxOutputFiles (new library JFJochRugnuxOutput, linked by rugnux, the viewer and the tests) writes every file from the result with the names and formats rugnux has always used. The viewer writes its job's files the same way. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
202 lines
8.2 KiB
C++
202 lines
8.2 KiB
C++
// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
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// SPDX-License-Identifier: GPL-3.0-only
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#include <catch2/catch_test_macros.hpp>
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#include <cmath>
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#include <fstream>
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#include <sstream>
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#include "../rugnux/DiagnosticOutput.h"
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#include "../rugnux/RugnuxOutputFiles.h"
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#include "../image_analysis/scale_merge/Merge.h"
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namespace {
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bool same(const rgb &a, const rgb &b) {
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return a.r == b.r && a.g == b.g && a.b == b.b;
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}
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// The columns of one row of <prefix>_plot.txt, whitespace-separated.
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std::vector<std::string> Columns(const std::string &line) {
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std::istringstream is(line);
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std::vector<std::string> ret;
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for (std::string token; is >> token;)
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ret.push_back(token);
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return ret;
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}
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std::vector<std::string> ReadLines(const std::string &path) {
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std::ifstream f(path);
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std::vector<std::string> ret;
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for (std::string line; std::getline(f, line);)
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ret.push_back(line);
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return ret;
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}
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}
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TEST_CASE("DiagnosticImage_Colors") {
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ColorScale scale;
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// One pixel of each kind, in the order the renderer tests them. Two measured pixels read zero,
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// so the median is zero and the third one saturates.
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std::vector<uint32_t> mask_bits{
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0, // plain, no counts
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0, // plain, no counts
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0, // plain, the brightest pixel
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1u << PixelMask::ModuleGapPixelBit,
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1u << PixelMask::BeamStopPixelBit,
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1u << PixelMask::UserMaskedPixelBit,
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(1u << PixelMask::ModuleGapPixelBit) | (1u << PixelMask::BeamStopPixelBit),
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(1u << PixelMask::BeamStopPixelBit) | (1u << PixelMask::NoisyPixelBit)};
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const PixelMask mask(mask_bits);
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const std::vector<float> projection{0.0f, 0.0f, 1000.0f, NAN, NAN, NAN, NAN, NAN};
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const auto image = DetectorDiagnosticRGB(mask, projection);
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REQUIRE(image.size() == mask_bits.size());
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CHECK(same(image[0], scale.Apply(0.0f))); // white: no counts
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CHECK(same(image[2], scale.Apply(1.0f))); // indigo: the saturation value
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CHECK(same(image[3], scale.Apply(ColorScaleSpecial::Gap))); // grey
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CHECK(same(image[4], scale.Apply(ColorScaleSpecial::BeamStop))); // coral
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CHECK(same(image[5], scale.Apply(ColorScaleSpecial::BadPixel))); // magenta
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// A gap cannot be shadowed - it carries no background for the detection to miss - so the gap
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// wins; every other mask bit loses to the shadow, which is what the picture is there to show.
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CHECK(same(image[6], scale.Apply(ColorScaleSpecial::Gap)));
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CHECK(same(image[7], scale.Apply(ColorScaleSpecial::BeamStop)));
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}
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TEST_CASE("DiagnosticImage_Contrast") {
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ColorScale scale;
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// The ramp saturates at eight times the MEDIAN of the measured pixels - 128 here, so 1024 - so
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// the background spans the ramp and the peak clips. Set from the brightest pixels instead, as
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// the preview and the viewer set their contrast, the peak would take the whole range and this
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// background would sit at the very bottom of the scale, a flat white: a missing background is
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// what a shadow is read off, so that picture cannot be judged.
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std::vector<uint32_t> mask_bits{0, 0, 0, 0, 0};
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const PixelMask mask(mask_bits);
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const std::vector<float> projection{0.0f, 128.0f, 128.0f, 1024.0f, 5000.0f};
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const auto image = DetectorDiagnosticRGB(mask, projection);
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const auto &lut = scale.LUTData();
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REQUIRE(image.size() == projection.size());
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CHECK(same(image[0], lut.front()));
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CHECK(same(image[1], lut[lut.size() / 8]));
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CHECK(same(image[2], lut[lut.size() / 8]));
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CHECK(same(image[3], lut.back()));
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// Clipped, and that costs nothing here - the spots are not what the picture is judged on.
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CHECK(same(image[4], lut.back()));
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}
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TEST_CASE("DiagnosticPlot_Format") {
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const std::string prefix = "diagnostic_plot_format_test";
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PerImagePlot plot;
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plot.bkg_estimate = {1.0f, 2.0f, 3.0f, 4.0f};
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plot.resolution_A = {2.5f, 2.4f, NAN, 2.6f};
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plot.spot_count = {100.0f, 120.0f, 0.0f, 90.0f};
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plot.scale_g = {1.0f, 1.1f, NAN, 0.9f};
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plot.mosaicity_deg = {0.12f, 0.12f, NAN, 0.13f};
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plot.cc_to_merge = {0.98f, 0.97f, NAN, 0.5f};
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plot.cc_n = {500, 480, 0, 120};
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plot.frame_disposition = {static_cast<uint8_t>(FrameDisposition::Merged),
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static_cast<uint8_t>(FrameDisposition::Downgraded),
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static_cast<uint8_t>(FrameDisposition::Rejected),
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static_cast<uint8_t>(FrameDisposition::Rejected)};
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const GoniometerAxis goniometer("omega", 10.0f, 0.5f, {0, 1, 0}, {});
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plot.goniometer = goniometer;
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plot.image_count = 4;
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WritePerImagePlot(prefix, plot);
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const auto lines = ReadLines(prefix + "_plot.txt");
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REQUIRE(lines.size() == 5);
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// Exactly one legend row, and it is a comment.
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REQUIRE(lines[0][0] == '#');
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for (size_t i = 1; i < lines.size(); i++)
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CHECK(lines[i].find('#') == std::string::npos);
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const auto legend = Columns(lines[0]);
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REQUIRE(legend.size() == 11);
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CHECK(legend[0] == "#image");
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CHECK(legend[1] == "angle_deg");
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CHECK(legend[6] == "sigma_M_deg");
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CHECK(legend[8] == "cc_n");
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CHECK(legend[9] == "merged");
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CHECK(legend[10] == "disposition");
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for (size_t i = 1; i < lines.size(); i++) {
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const auto row = Columns(lines[i]);
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REQUIRE(row.size() == legend.size());
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CHECK(row[0] == std::to_string(i - 1));
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}
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// Mid-exposure angle: start + ordinal * increment + increment / 2.
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CHECK(std::stof(Columns(lines[1])[1]) == 10.25f);
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CHECK(std::stof(Columns(lines[3])[1]) == 11.25f);
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// Merged and downgraded frames are in the merged data; a rejected one is not.
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CHECK(Columns(lines[1])[9] == "1");
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CHECK(Columns(lines[2])[9] == "1");
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CHECK(Columns(lines[3])[9] == "0");
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CHECK(Columns(lines[4])[9] == "0");
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// Graded: merged 1, downgraded 0.5, rejected 0 - and a rejected frame that never got a scale
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// never reached the merge, so nothing is known of it.
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CHECK(Columns(lines[1])[10] == "1");
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CHECK(Columns(lines[2])[10] == "0.5");
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CHECK(Columns(lines[3])[10] == "nan");
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CHECK(Columns(lines[4])[10] == "0");
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// The count the correlation beside it was taken over.
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CHECK(Columns(lines[1])[8] == "500");
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// A frame nothing measured leaves its own columns unplottable, not the row missing.
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CHECK(Columns(lines[3])[3] == "nan");
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}
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TEST_CASE("DiagnosticPlot_NoDisposition") {
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const std::string prefix = "diagnostic_plot_nodisp_test";
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// Without the sweep-quality diagnostic, a frame counts as merged when it was scaled at all.
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PerImagePlot plot;
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plot.scale_g = {1.0f, NAN, 0.8f};
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plot.image_count = 3;
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WritePerImagePlot(prefix, plot);
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const auto lines = ReadLines(prefix + "_plot.txt");
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REQUIRE(lines.size() == 4);
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CHECK(Columns(lines[1])[9] == "1");
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CHECK(Columns(lines[2])[9] == "0");
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CHECK(Columns(lines[3])[9] == "1");
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CHECK(Columns(lines[1])[10] == "1");
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CHECK(Columns(lines[2])[10] == "nan");
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CHECK(Columns(lines[3])[10] == "1");
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// No goniometer: the angle column is present and unplottable, so the columns never shift.
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CHECK(Columns(lines[1]).size() == 11);
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CHECK(Columns(lines[1])[1] == "nan");
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}
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TEST_CASE("DiagnosticPlot_NoMerge") {
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const std::string prefix = "diagnostic_plot_nomerge_test";
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// Nothing was merged - --no-merge, or a sweep nothing indexed on - so "merged" has no answer to
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// give and must not read as a sweep every frame of which was thrown out.
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PerImagePlot plot;
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plot.bkg_estimate = {12.0f, 13.0f};
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plot.scale_g = {NAN, NAN};
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plot.image_count = 2;
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WritePerImagePlot(prefix, plot);
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const auto lines = ReadLines(prefix + "_plot.txt");
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REQUIRE(lines.size() == 3);
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CHECK(Columns(lines[1])[9] == "nan");
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CHECK(Columns(lines[2])[9] == "nan");
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CHECK(Columns(lines[1])[10] == "nan");
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// The columns a run without a merge still fills are there.
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CHECK(std::stof(Columns(lines[1])[2]) == 12.0f);
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}
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