Jungfraujoch/tests/ResultReportTest.cpp

// SPDX-FileCopyrightText: 2026 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only

#include <catch2/catch_all.hpp>

#include "../common/DiffractionExperiment.h"
#include "../image_analysis/scale_merge/Merge.h"
#include "../reader/JFJochHDF5Reader.h"
#include "../rugnux/ResultReport.h"
#include "../common/CUDAWrapper.h"
#include "../writer/FileWriter.h"

// Two synthetic ranges, one of each shape the report has to handle.
namespace {
    SweepQuality TestSweepQuality() {
        SweepQuality out;
        out.measured = true;
        out.sweep_deg = 60.0f;
        out.ranges.push_back(SweepQualityRange{.first_image = 100, .last_image = 149,
                                               .reason = SweepQualityReason::CrystalOutOfBeam,
                                               .severity = 0.83f, .rotation_deg = 5.0f,
                                               .mean_relative_scale = 0.12f, .mean_relative_cc = 0.30f,
                                               .indexed_fraction = 0.015f});
        out.ranges.push_back(SweepQualityRange{.first_image = 400, .last_image = 499,
                                               .reason = SweepQualityReason::RadiationDamage,
                                               .severity = 0.41f, .rotation_deg = 10.0f,
                                               .mean_relative_scale = 0.55f, .mean_relative_cc = 0.80f,
                                               .indexed_fraction = 0.62f});
        return out;
    }

    std::vector<std::string> ReasonVocabulary() {
        std::vector<std::string> out;
        for (int r = 0; r <= static_cast<int>(SweepQualityReason::RadiationDamage); ++r)
            out.emplace_back(SweepQualityReasonCode(static_cast<SweepQualityReason>(r)));
        return out;
    }
}

TEST_CASE("SweepQuality_ReasonVocabulary", "[Diagnostics]") {
    // The codes are an interface - they are written verbatim into <prefix>_report.txt and into HDF5,
    // where the per-image codes index this list from 1. A rename or a reorder silently breaks every
    // consumer, so pin both the spelling and the order here.
    const auto codes = ReasonVocabulary();
    REQUIRE(codes.size() == 5);
    CHECK(codes[0] == "no_diffraction");
    CHECK(codes[1] == "crystal_out_of_beam");
    CHECK(codes[2] == "weak_diffraction");
    CHECK(codes[3] == "loss_of_centring");
    CHECK(codes[4] == "radiation_damage");
}

TEST_CASE("ResultReport_Render", "[Diagnostics]") {
    DiffractionExperiment x(DetJF(1));
    x.ImagesPerTrigger(600);

    ProcessResult result;
    result.images_processed = 600;
    result.indexing_rate = 0.87f;
    result.consensus_cell = UnitCell{.a = 79.0f, .b = 79.0f, .c = 38.0f,
                                     .alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};
    result.space_group = *gemmi::find_spacegroup_by_number(96);
    result.used_beam_x_pxl = 766.62f;
    result.used_beam_y_pxl = 846.87f;
    result.used_distance_mm = 243.53f;
    result.has_merge_statistics = true;
    result.merge_statistics.sweep_quality = TestSweepQuality();

    const auto text = RenderResultReport("prefix", "in.h5", x, result);

    // The stable keys a consumer greps for. The version is pinned on purpose: a key added to the
    // report is a contract change, and this line is where it has to be acknowledged.
    CHECK(text.find("\nREPORT_VERSION= 7\n") != std::string::npos);
    // SOHNCKE_SPACE_GROUP names the best group a chiral crystal could have, and it comes from the
    // space-group SEARCH. This fixture is given its group rather than searching for one, so there is
    // no Sohncke candidate to name and the key is absent - which is the honest behaviour and the
    // reason the changelog says "every run that determined a space group" and not "every run".
    CHECK(text.find("\nSOHNCKE_SPACE_GROUP=") == std::string::npos);
    // The flight-path medium is an ASSUMPTION - no file states it - so the report has to say which
    // one was made and what it was worth, or the user cannot know a choice was taken on their behalf.
    CHECK(text.find("\nFLIGHT_PATH= AIR\n") != std::string::npos);
    CHECK(text.find("\nFLIGHT_PATH_WILSON_B= ") != std::string::npos);
    CHECK(text.find("\nOUTPUT_PREFIX= prefix\n") != std::string::npos);
    CHECK(text.find("\nINDEXING_RATE= 0.8700\n") != std::string::npos);
    CHECK(text.find("\nSPACE_GROUP_NUMBER= 96\n") != std::string::npos);
    // What the data could NOT decide, beside what they did. The group here was given rather
    // than searched for, and it is one of the 22 that come in enantiomorphic pairs.
    CHECK(text.find("\nSPACE_GROUP_ALTERNATIVES= NONE\n") != std::string::npos);
    CHECK(text.find("\nSPACE_GROUP_ENANTIOMORPH= GIVEN\n") != std::string::npos);
    // Written only where there WAS a refusal: "NONE" on every other run answers a question nobody
    // asked. The vocabulary and the status live in the developer report now, and are pinned there.
    CHECK(text.find("SPACE_GROUP_REFUSED_POINT_GROUP=") == std::string::npos);
    CHECK(text.find("\nSWEEP_QUALITY_COUNT= 2\n") != std::string::npos);
    CHECK(text.find("SWEEP_QUALITY_STATUS=") == std::string::npos);
    CHECK(text.find("SWEEP_QUALITY_REASONS=") == std::string::npos);

    RunProvenance dev;
    dev.developer = true;
    const auto dev_text = RenderResultReport("prefix", "in.h5", x, result, dev);
    CHECK(dev_text.find("\nSWEEP_QUALITY_STATUS= COMPUTED\n") != std::string::npos);
    CHECK(dev_text.find("\nSWEEP_QUALITY_REASONS= no_diffraction crystal_out_of_beam weak_diffraction "
                        "loss_of_centring radiation_damage\n") != std::string::npos);

    // One table row per range, with the reason code verbatim.
    CHECK(text.find("          100          149         50       5.0  crystal_out_of_beam ")
          != std::string::npos);
    CHECK(text.find("          400          499        100      10.0  radiation_damage    ")
          != std::string::npos);

    // ... and one plain-English WARNING line per range, greppable by the marker alone. They sit in
    // the SUMMARY at the top of the file now, which is what the verdict is composed from.
    CHECK(text.find("\nWARNING_COUNT= 2\n") != std::string::npos);
    CHECK(text.find("\nVERDICT= WARNINGS\n") != std::string::npos);
    CHECK(text.find("\nPATHOLOGY_FLAGS= SWEEP_GAPS\n") != std::string::npos);
    CHECK(text.find("VERDICT=") < text.find("SWEEP_QUALITY_COUNT="));
    CHECK(text.find("\nWARNING: Frames 100-149 out of beam (5.0 deg,") != std::string::npos);
    CHECK(text.find("\nWARNING: Frames 400-499 radiation damage (10.0 deg,") != std::string::npos);
}

TEST_CASE("ResultReport_RenderEmpty", "[Diagnostics]") {
    // A clean run and a run that never looked must be distinguishable: both have a count of 0, and
    // only the STATUS key separates them. This is the property a consumer relies on.
    DiffractionExperiment x(DetJF(1));

    ProcessResult clean;
    clean.has_merge_statistics = true;
    clean.merge_statistics.sweep_quality.measured = true;
    RunProvenance dev;
    dev.developer = true;

    const auto clean_text = RenderResultReport("p", "in.h5", x, clean);
    CHECK(clean_text.find("\nSWEEP_QUALITY_COUNT= 0\n") != std::string::npos);
    CHECK(RenderResultReport("p", "in.h5", x, clean, dev)
                  .find("\nSWEEP_QUALITY_STATUS= COMPUTED\n") != std::string::npos);
    // An empty table used to print its header and two rules around nothing on every clean run.
    CHECK(clean_text.find("FIRST_IMAGE   LAST_IMAGE") == std::string::npos);
    CHECK(clean_text.find("no degraded ranges") != std::string::npos);

    ProcessResult not_merged;
    const auto not_merged_text = RenderResultReport("p", "in.h5", x, not_merged);
    CHECK(RenderResultReport("p", "in.h5", x, not_merged, dev)
                  .find("\nSWEEP_QUALITY_STATUS= NOT_COMPUTED\n") != std::string::npos);
    CHECK(not_merged_text.find("\nMERGE= NOT_PERFORMED\n") != std::string::npos);
    CHECK(not_merged_text.find("FIRST_IMAGE   LAST_IMAGE") == std::string::npos);
    // No lattice was found, and that is the FIRST thing the report says.
    CHECK(not_merged_text.find("\nVERDICT= FAILED\n") != std::string::npos);
}

TEST_CASE("ResultReport_RadiationDamage", "[Diagnostics]") {
    // RADIATION_DAMAGE_RELATIVE_B is a number only when there is one. A curve that was measured but
    // that no straight line describes, and a monitor that could not run at all, are different answers,
    // and a consumer has to be able to tell them apart - and both from a measured zero.
    DiffractionExperiment x(DetJF(1));
    ProcessResult result;
    result.has_merge_statistics = true;
    result.radiation_damage_text = "per-batch relative-B";
    result.merge_statistics.radiation_damage_batch_deg = 10.0;
    result.merge_statistics.radiation_damage_b_batch = {0.0f, 4.0f, NAN};

    result.merge_statistics.radiation_damage_delta_b = 8.25;
    CHECK(RenderResultReport("p", "in.h5", x, result).find("\nRADIATION_DAMAGE_RELATIVE_B= 8.25\n")
          != std::string::npos);

    result.merge_statistics.radiation_damage_delta_b = NAN;
    CHECK(RenderResultReport("p", "in.h5", x, result).find("\nRADIATION_DAMAGE_RELATIVE_B= NOT_A_TREND\n")
          != std::string::npos);

    result.merge_statistics.radiation_damage_b_batch.clear();
    CHECK(RenderResultReport("p", "in.h5", x, result).find("\nRADIATION_DAMAGE_RELATIVE_B= NOT_MEASURED\n")
          != std::string::npos);
}

TEST_CASE("SweepQuality_HDF5RoundTrip", "[HDF5][Full][Diagnostics]") {
    // The per-image codes have to survive the writer and come back out of the reader. Without an
    // assertion here the field can ship as all-zeros without anyone noticing.
    DiffractionExperiment x(DetJF(1));
    x.ImagesPerTrigger(6).Compression(CompressionAlgorithm::NO_COMPRESSION)
     .FilePrefix("sweep_quality_roundtrip");
    x.SetFileWriterFormat(FileWriterFormat::NXmxIntegrated).OverwriteExistingFiles(true);

    // Images 2-3 out of beam, image 5 dead from radiation damage; the rest in no flagged range.
    const std::vector<uint8_t> expected{0, 0,
                                        static_cast<uint8_t>(SweepQualityReason::CrystalOutOfBeam) + 1,
                                        static_cast<uint8_t>(SweepQualityReason::CrystalOutOfBeam) + 1,
                                        0,
                                        static_cast<uint8_t>(SweepQualityReason::RadiationDamage) + 1};

    {
        RegisterHDF5Filter();
        StartMessage start_message;
        x.FillMessage(start_message);

        EndMessage end_message;
        end_message.max_image_number = x.GetImageNum();
        end_message.sweep_quality = expected;
        end_message.sweep_quality_reasons = ReasonVocabulary();

        FileWriter writer(start_message);
        std::vector<int16_t> image(x.GetPixelsNum(), 42);
        for (int i = 0; i < x.GetImageNum(); i++) {
            DataMessage message{};
            message.image = CompressedImage(image, x.GetXPixelsNum(), x.GetYPixelsNum());
            message.number = i;
            REQUIRE_NOTHROW(writer.Write(message));
        }
        writer.WriteHDF5(end_message);
        writer.Finalize();
    }

    {
        JFJochHDF5Reader reader;
        REQUIRE_NOTHROW(reader.ReadFile("sweep_quality_roundtrip_master.h5"));
        auto dataset = reader.GetDataset();
        CHECK(dataset->sweep_quality == expected);
        // The vocabulary travels with the codes, so a consumer can name them without this source.
        CHECK(dataset->sweep_quality_reasons == ReasonVocabulary());
    }

    REQUIRE(H5Fget_obj_count(H5F_OBJ_ALL, H5F_OBJ_ALL) == 0);
    remove("sweep_quality_roundtrip_master.h5");
}

// The command line, the wall time and the GPUs say how the result was produced, what it cost and what
// it ran on, so the report can be read on its own once the shell history is gone. They come from the
// CLI, which is the only caller that knows them; a caller that does not - the library, the viewer -
// must get a report without them rather than one claiming the run was invoked by nobody, took no
// time, and saw no GPU.
TEST_CASE("ResultReport_ProvenanceKeys", "[Diagnostics]") {
    DiffractionExperiment x(DetJF(1));
    x.ImagesPerTrigger(600);

    ProcessResult result;
    result.images_processed = 600;
    result.consensus_cell = UnitCell{.a = 79.0f, .b = 79.0f, .c = 38.0f,
                                     .alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};

    RunProvenance provenance;
    provenance.command_line = "rugnux -o prefix in.h5";
    provenance.wall_time_s = 262.409;
    provenance.gpu_count = 4;
    provenance.gpu_description = "4x NVIDIA A100-SXM4-80GB";

    const auto text = RenderResultReport("prefix", "in.h5", x, result, provenance);
    CHECK(text.find("\nCOMMAND_LINE= rugnux -o prefix in.h5\n") != std::string::npos);
    CHECK(text.find("\nWALL_TIME= 262.41\n") != std::string::npos);
    CHECK(text.find("\nGPU_COUNT= 4\n") != std::string::npos);
    CHECK(text.find("\nGPU= 4x NVIDIA A100-SXM4-80GB\n") != std::string::npos);

    // A machine with no GPU says so - GPU_COUNT= 0 is a statement about why the run took as long as
    // it did, and only the name list has nothing to report.
    RunProvenance cpu_only;
    cpu_only.gpu_count = 0;
    const auto cpu_text = RenderResultReport("prefix", "in.h5", x, result, cpu_only);
    CHECK(cpu_text.find("\nGPU_COUNT= 0\n") != std::string::npos);
    CHECK(cpu_text.find("\nGPU= ") == std::string::npos);

    const auto without = RenderResultReport("prefix", "in.h5", x, result);
    CHECK(without.find("COMMAND_LINE=") == std::string::npos);
    CHECK(without.find("WALL_TIME=") == std::string::npos);
    CHECK(without.find("GPU_COUNT=") == std::string::npos);
}

// A model that was asked for gets a section either way: the R-factors when it worked, and why it did
// not when it did not. A run that never asked for one has no section at all.
TEST_CASE("ResultReport_ModelValidationSection", "[Diagnostics]") {
    DiffractionExperiment x(DetJF(1));
    x.ImagesPerTrigger(600);

    ProcessResult result;
    result.images_processed = 600;
    result.consensus_cell = UnitCell{.a = 79.0f, .b = 79.0f, .c = 38.0f,
                                     .alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};

    CHECK(RenderResultReport("p", "in.h5", x, result).find("MODEL VALIDATION") == std::string::npos);

    ModelValidationResult good;
    good.ok = true;
    good.model_path = "model.cif";
    good.model_space_group_number = 96;
    good.r_work = 0.1823;
    good.r_free = 0.2145;
    good.n_work = 16682;
    good.n_free = 928;
    good.mean_atom_density_sigma = 1.42;
    good.fit_tested = true;
    good.model_fits = true;
    good.null_replicates = 5;
    good.null_r_work_mean = 0.6031;
    good.null_r_work_sd = 0.0094;
    good.r_work_sigma = 4.12;
    good.model_enantiomorph_candidate = true;
    good.adopted_model_enantiomorph = true;
    result.model_validation = good;
    result.space_group = *gemmi::find_spacegroup_by_number(96);

    const auto text = RenderResultReport("p", "in.h5", x, result);
    CHECK(text.find("5. MODEL VALIDATION") != std::string::npos);
    CHECK(text.find("\nMODEL_FILE= model.cif\n") != std::string::npos);
    CHECK(text.find("\nR_FREE= 0.2145\n") != std::string::npos);
    CHECK(text.find("\nR_FREE_REFLECTIONS= 928\n") != std::string::npos);
    CHECK(text.find("\nMODEL_VALIDATION= PERFORMED\n") != std::string::npos);
    CHECK(text.find("MODEL_VALIDATION= NOT_PERFORMED") == std::string::npos);
    CHECK(text.find("\nMODEL_FIT= ACCEPTED\n") != std::string::npos);
    // The null's internals are the gate's own workings; MODEL_FIT and MODEL_FIT_SIGMA carry the
    // answer they were computed for and stay in the default report.
    CHECK(text.find("MODEL_FIT_STATISTIC=") == std::string::npos);
    CHECK(text.find("MODEL_FIT_NULL_REPLICATES=") == std::string::npos);
    {
        RunProvenance dev;
        dev.developer = true;
        const auto dev_text = RenderResultReport("p", "in.h5", x, result, dev);
        CHECK(dev_text.find("\nMODEL_FIT_STATISTIC= R_WORK\n") != std::string::npos);
        CHECK(dev_text.find("\nMODEL_FIT_NULL_REPLICATES= 5\n") != std::string::npos);
    }
    CHECK(text.find("\nMODEL_FIT_SIGMA= +4.12\n") != std::string::npos);
    // A run that measured no CC(model, data) writes no key for it.
    CHECK(text.find("CC_MODEL_OVERALL=") == std::string::npos);
    CHECK(text.find("CC_MODEL_CONFIRMED_TO_D_MIN=") == std::string::npos);
    CHECK(text.find("\nMODEL_DECISIONS_TAKEN= ENANTIOMORPH\n") != std::string::npos);
    // The hand is ASSUMED from the model, never determined: merged intensities cannot see it.
    CHECK(text.find("\nSPACE_GROUP_ENANTIOMORPH= ASSUMED_FROM_MODEL\n") != std::string::npos);

    // The same model, not accepted by the data: it still has R-factors and maps, but it decides
    // nothing - the reflections stay in the group and the indexing they were merged in.
    ModelValidationResult rejected = good;
    rejected.model_fits = false;
    rejected.r_work_sigma = 0.59;
    rejected.adopted_model_enantiomorph = false;
    result.model_validation = rejected;
    const auto rejected_text = RenderResultReport("p", "in.h5", x, result);
    CHECK(rejected_text.find("\nMODEL_FIT= REJECTED\n") != std::string::npos);
    CHECK(rejected_text.find("\nMODEL_DECISIONS_TAKEN= NONE\n") != std::string::npos);
    CHECK(rejected_text.find("\nR_WORK= 0.1823\n") != std::string::npos);
    CHECK(rejected_text.find("\nSPACE_GROUP_ENANTIOMORPH= ASSUMED_FROM_MODEL\n") == std::string::npos);
    CHECK(rejected_text.find("byte for byte") != std::string::npos);

    // A model that claims nothing - already in the data's group, no merohedral ambiguity - is never
    // put to the null, and NOT_TESTED has to be distinguishable from a model the data refused.
    ModelValidationResult untested = good;
    untested.fit_tested = false;
    untested.model_fits = false;
    untested.model_enantiomorph_candidate = false;
    untested.adopted_model_enantiomorph = false;
    result.model_validation = untested;
    const auto untested_text = RenderResultReport("p", "in.h5", x, result);
    CHECK(untested_text.find("\nMODEL_FIT= NOT_TESTED\n") != std::string::npos);
    CHECK(untested_text.find("\nMODEL_DECISIONS_TAKEN= NONE\n") != std::string::npos);
    CHECK(untested_text.find("\nR_WORK= 0.1823\n") != std::string::npos);
    CHECK(untested_text.find("MODEL_FIT_NULL_MEAN=") == std::string::npos);
    CHECK(untested_text.find("was tried and REJECTED") == std::string::npos);

    // CC(model, data) by shell, with the deepest shell short of significance: the confirmed limit is
    // the last shell that reached it, and it is a lower bound - the shell past it is not thereby empty.
    ModelValidationResult with_cc = good;
    with_cc.cc_model_shells = {{3.20f, 0.9412, 4210, 91.4}, {2.10f, 0.5533, 3980, 40.2},
                               {1.80f, 0.0412, 2110, 1.9}};
    with_cc.cc_model_overall = 0.8123;
    with_cc.cc_model_n = 10300;
    result.model_validation = with_cc;
    const auto cc_text = RenderResultReport("p", "in.h5", x, result);
    CHECK(cc_text.find("\nCC_MODEL_OVERALL= 0.8123\n") != std::string::npos);
    CHECK(cc_text.find("\nCC_MODEL_REFLECTIONS= 10300\n") != std::string::npos);
    CHECK(cc_text.find("\nCC_MODEL_CONFIRMED_TO_D_MIN= 2.10\n") != std::string::npos);
    CHECK(cc_text.find("D_MIN  CC_MODEL          N     SIGMA") != std::string::npos);
    CHECK(cc_text.find("      1.80    0.0412       2110      +1.9") != std::string::npos);
    CHECK(cc_text.find("Read it in ONE direction only") != std::string::npos);

    // Nothing significant anywhere: the key still has to be written, saying so.
    ModelValidationResult no_signal = with_cc;
    for (auto &sh : no_signal.cc_model_shells)
        sh.sigma = 1.0;
    result.model_validation = no_signal;
    CHECK(RenderResultReport("p", "in.h5", x, result)
                  .find("\nCC_MODEL_CONFIRMED_TO_D_MIN= NONE\n") != std::string::npos);

    result.model_validation = good;

    ModelValidationResult failed;
    failed.model_path = "broken.pdb";
    failed.failure_reason = "model broken.pdb has no atoms or no unit cell";
    result.model_validation = failed;

    const auto failed_text = RenderResultReport("p", "in.h5", x, result);
    CHECK(failed_text.find("\nMODEL_VALIDATION= NOT_PERFORMED\n") != std::string::npos);
    CHECK(failed_text.find("has no atoms") != std::string::npos);
    CHECK(failed_text.find("R_FREE=") == std::string::npos);
}

// get_gpu_description collapses repeats, so a four-card machine reads as one line rather than the
// same name four times. Build-independent: without CUDA there are no names and it is empty.
TEST_CASE("ResultReport_GpuDescription", "[Diagnostics]") {
    const auto names = get_gpu_names();
    CHECK(names.size() == static_cast<size_t>(std::max(0, get_gpu_count())));

    const auto description = get_gpu_description();
    if (names.empty())
        CHECK(description.empty());
    else
        CHECK(description.find(names.front()) != std::string::npos);
}

// The verdict is the first evaluative line in the file, and it is composed from the warnings the
// sections produced - which is only possible because the report is built as a document and rendered
// afterwards. Its vocabulary is closed, so a consumer switches on it.
TEST_CASE("ResultReport_Verdict", "[Diagnostics]") {
    DiffractionExperiment x(DetJF(1));

    // No lattice at all: the run failed, and the report says so on the first screen rather than in
    // its last line.
    ProcessResult nothing;
    nothing.images_processed = 100;
    nothing.indexing_rate = 0.0f;
    const auto failed = RenderResultReport("p", "in.h5", x, nothing);
    CHECK(failed.find("\nVERDICT= FAILED\n") != std::string::npos);
    CHECK(failed.find("\nPATHOLOGY_FLAGS= NO_LATTICE\n") != std::string::npos);
    CHECK(failed.find("WARNING: No image indexed") != std::string::npos);
    // The verdict comes before the section that produced the warning behind it.
    CHECK(failed.find("VERDICT=") < failed.find("LATTICE_FOUND="));

    // A --mode scale run has a lattice from its input file and never fills indexing_rate. The
    // "No image indexed" warning used to fire on every one of them, on reports whose own
    // LATTICE_FOUND said TRUE - a warning that is false on a whole run mode is how users learn to
    // skip the section.
    ProcessResult rescaled;
    rescaled.consensus_cell = UnitCell{.a = 79.0f, .b = 79.0f, .c = 38.0f,
                                       .alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};
    const auto scale_text = RenderResultReport("p", "in.h5", x, rescaled);
    CHECK(scale_text.find("\nLATTICE_FOUND= TRUE\n") != std::string::npos);
    CHECK(scale_text.find("No image indexed") == std::string::npos);
    CHECK(scale_text.find("INDEXING_RATE=") == std::string::npos);
}

// Two conditions that left every other number in the report looking ordinary: a merge whose
// observations do not correlate, and a merge that measured too little of reciprocal space.
TEST_CASE("ResultReport_UnusableMergeAndCompleteness", "[Diagnostics]") {
    DiffractionExperiment x(DetJF(1));

    ProcessResult result;
    result.consensus_cell = UnitCell{.a = 79.0f, .b = 79.0f, .c = 38.0f,
                                     .alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};
    result.has_merge_statistics = true;
    auto &o = result.merge_statistics.overall;
    o.d_max = 50.0f;
    o.d_min = 2.00f;
    o.unique_reflections = 1000;
    o.possible_unique_reflections = 1100;
    o.total_observations = 4000;
    o.mean_i_over_sigma = 12.0;      // strong...
    o.cc_half = -0.005;              // ...and uncorrelated: not equivalent reflections
    o.r_meas = 1.09;

    const auto text = RenderResultReport("p", "in.h5", x, result);
    CHECK(text.find("\nVERDICT= UNUSABLE\n") != std::string::npos);
    CHECK(text.find("WARNING: These merged data are not usable") != std::string::npos);
    CHECK(text.find("UNUSABLE_MERGE") != std::string::npos);

    // Rejecting more observations than were kept is the other way a merge throws the data away, and
    // it improves every other statistic in the block while it does so.
    ProcessResult rejected = result;
    rejected.merge_statistics.overall.cc_half = 0.98;
    rejected.merge_statistics.n_observations_rejected = 5000;
    CHECK(RenderResultReport("p", "in.h5", x, rejected).find("threw away") != std::string::npos);

    // Completeness is judged inside the fitted resolution, not over the deliberately generous cut,
    // so a corner-limited detector on good data does not fire it.
    ProcessResult thin = result;
    thin.merge_statistics.overall.cc_half = 0.98;
    thin.resolution_fit_A = 2.0;
    MergeStatisticsShell shell;
    shell.d_max = 50.0f;
    shell.d_min = 2.0f;
    shell.cc_half = 0.98;
    shell.unique_reflections = 300;
    shell.possible_unique_reflections = 2000;
    thin.merge_statistics.shells.push_back(shell);
    const auto thin_text = RenderResultReport("p", "in.h5", x, thin);
    CHECK(thin_text.find("LOW_COMPLETENESS") != std::string::npos);
    CHECK(thin_text.find("\nVERDICT= WARNINGS\n") != std::string::npos);
}

// FITTED_RESOLUTION is presented as "the number to quote", so it must not be quotable when the CC1/2
// curve it was read off never behaved like a fall-off.
TEST_CASE("ResultReport_FittedResolutionSuppressed", "[Diagnostics]") {
    DiffractionExperiment x(DetJF(1));

    ProcessResult result;
    result.consensus_cell = UnitCell{.a = 7.0f, .b = 7.0f, .c = 7.0f,
                                     .alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};
    result.has_merge_statistics = true;
    result.merge_statistics.overall.d_max = 6.0f;
    result.merge_statistics.overall.d_min = 0.80f;
    result.merge_statistics.overall.unique_reflections = 500;
    result.merge_statistics.overall.possible_unique_reflections = 520;
    result.merge_statistics.overall.total_observations = 2000;
    result.merge_statistics.overall.cc_half = 0.90;
    result.merge_statistics.overall.mean_i_over_sigma = 8.0;
    // Signal to 0.90 A and nothing beyond it...
    MergeStatisticsShell inner;
    inner.d_max = 6.0f;
    inner.d_min = 0.90f;
    inner.cc_half = 0.95;
    inner.unique_reflections = 250;
    inner.possible_unique_reflections = 260;
    MergeStatisticsShell outer = inner;
    outer.d_max = 0.90f;
    outer.d_min = 0.80f;
    outer.cc_half = 0.02;
    result.merge_statistics.shells.push_back(inner);
    result.merge_statistics.shells.push_back(outer);
    // ...and a fit that claims 0.70 A, finer than any shell that still reaches the target.
    result.resolution_fit_A = 0.70;

    const auto text = RenderResultReport("p", "in.h5", x, result);
    CHECK(text.find("FITTED_RESOLUTION=") == std::string::npos);
    CHECK(text.find("No FITTED_RESOLUTION is given") != std::string::npos);
    CHECK(text.find("RESOLUTION_FIT") != std::string::npos);

    // A fit the shells DO support is written as before.
    result.resolution_fit_A = 0.95;
    CHECK(RenderResultReport("p", "in.h5", x, result).find("\nFITTED_RESOLUTION= 0.95\n")
          != std::string::npos);
}

// The completeness of the range where the signal is, beside the completeness of the range that was
// written. Users compare the single overall figure against another program's and conclude the run
// lost data, when it is the deliberately generous cut diluting the denominator - so the report says
// both. But only when they are different numbers: on a detector-limited crystal every shell still
// carries signal, and printing "82.4 % to 1.22 A; 82.4 % over the full written range" says one
// thing twice.
TEST_CASE("ResultReport_CompletenessTwoRanges", "[Diagnostics]") {
    DiffractionExperiment x(DetJF(1));

    ProcessResult result;
    result.consensus_cell = UnitCell{.a = 79.0f, .b = 79.0f, .c = 38.0f,
                                     .alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};
    result.has_merge_statistics = true;
    auto &o = result.merge_statistics.overall;
    o.d_max = 50.0f;
    o.d_min = 1.20f;
    o.unique_reflections = 900;
    o.possible_unique_reflections = 1200;
    o.total_observations = 9000;
    o.cc_half = 0.95;
    o.mean_i_over_sigma = 10.0;

    MergeStatisticsShell inner;      // signal here
    inner.d_max = 50.0f;
    inner.d_min = 1.50f;
    inner.cc_half = 0.95;
    inner.unique_reflections = 700;
    inner.possible_unique_reflections = 720;
    MergeStatisticsShell outer = inner;   // written, but past the fall-off
    outer.d_max = 1.50f;
    outer.d_min = 1.20f;
    outer.cc_half = 0.02;
    outer.unique_reflections = 200;
    outer.possible_unique_reflections = 480;
    result.merge_statistics.shells.push_back(inner);
    result.merge_statistics.shells.push_back(outer);

    // The signal stops at 1.50 A and the reflections were written to 1.20 A: two different ranges,
    // so both numbers are reported and the outer shells are visibly what dilutes the overall one.
    const auto narrower = RenderResultReport("p", "in.h5", x, result);
    CHECK(narrower.find("% to 1.50 A;") != std::string::npos);
    CHECK(narrower.find("\nCOMPLETENESS= 75.0\n") != std::string::npos);

    // Detector-limited: every shell still reaches the target, so the range where the signal is IS
    // the written range and the second number would repeat the first.
    result.merge_statistics.shells[1].cc_half = 0.95;
    result.merge_statistics.shells[1].possible_unique_reflections = 200;
    const auto same = RenderResultReport("p", "in.h5", x, result);
    CHECK(same.find(" % to ") == std::string::npos);
    CHECK(same.find("over the full written range") != std::string::npos);
}

// The TNCS_* block is an interface in the same way the keys above are, and the distinction between
// FALSE, INCONCLUSIVE and NOT_MEASURED is the whole reason it is an enum rather than a boolean: a
// merge the detector could not run on must not read as a crystal that was tested and found clean.
TEST_CASE("ResultReport_TranslationalNCS", "[Diagnostics]") {
    DiffractionExperiment x(DetJF(1));
    x.ImagesPerTrigger(600);

    ProcessResult result;
    result.images_processed = 600;
    result.consensus_cell = UnitCell{.a = 79.0f, .b = 79.0f, .c = 38.0f,
                                     .alpha = 90.0f, .beta = 90.0f, .gamma = 90.0f};
    result.space_group = *gemmi::find_spacegroup_by_number(96);
    result.has_merge_statistics = true;

    {
        const auto text = RenderResultReport("prefix", "in.h5", x, result);
        CHECK(text.find("\nTNCS_DETECTED= NOT_MEASURED\n") != std::string::npos);
        CHECK(text.find("not a\n statement that this crystal has none") != std::string::npos);
    }

    result.tncs.measurable = true;
    result.tncs.n_reflections = 4000;
    result.tncs.peak_percent = 54.2;
    result.tncs.peak_z = 42.3;
    result.tncs.null_mean = 9.9;
    result.tncs.null_sd = 1.05;
    result.tncs.modulation_measured = true;
    result.tncs.vector_frac = {0.0, 0.5, 0.25};
    result.tncs.vector_length_A = 40.7;
    result.tncs.modulation = 12.50;
    result.tncs.modulation_null = 1.48;
    result.tncs.detected = true;
    result.tncs.near_extinct_class = true;

    const auto text = RenderResultReport("prefix", "in.h5", x, result);
    CHECK(text.find("\nTNCS_DETECTED= TRUE\n") != std::string::npos);
    CHECK(text.find("\nTNCS_PATTERSON_PEAK_PCT= 54.2\n") != std::string::npos);
    CHECK(text.find("\nTNCS_PATTERSON_PEAK_Z= 42.3\n") != std::string::npos);
    CHECK(text.find("\nTNCS_PATTERSON_NULL_PCT= 9.9 +- 1.05\n") != std::string::npos);
    CHECK(text.find("\nTNCS_VECTOR= 0.000 0.500 0.250\n") != std::string::npos);
    CHECK(text.find("\nTNCS_VECTOR_LENGTH= 40.7\n") != std::string::npos);
    CHECK(text.find("\nTNCS_MODULATION= 12.50\n") != std::string::npos);
    CHECK(text.find("\nTNCS_MODULATION_NULL= 1.48\n") != std::string::npos);
    CHECK(text.find("\nTNCS_SUBLATTICE= NEAR_EXTINCT_CLASS\n") != std::string::npos);
    // A detection is a condition a consumer switches on, not only a sentence to read.
    CHECK(text.find("\nPATHOLOGY_FLAGS= PSEUDO_TRANSLATION LATTICE_TRANSLATION\n")
          != std::string::npos);
    CHECK(text.find("\nVERDICT= WARNINGS\n") != std::string::npos);
    // TNCS_REFLECTIONS is a pipeline internal and stays out of the default report.
    CHECK(text.find("\nTNCS_REFLECTIONS=") == std::string::npos);
    RunProvenance dev;
    dev.developer = true;
    CHECK(RenderResultReport("prefix", "in.h5", x, result, dev).find("\nTNCS_REFLECTIONS= 4000\n")
          != std::string::npos);

    // A translation the data are EXACTLY invariant under is a lattice vector, and is reported as one
    // rather than as a pseudo-symmetry - this is the centred-lattice-merged-in-P1 case.
    result.tncs.detected = false;
    result.tncs.near_extinct_class = false;
    result.tncs.undeclared_lattice_translations.push_back({0.5, 0.5, 0.0});
    const auto lat = RenderResultReport("prefix", "in.h5", x, result);
    CHECK(lat.find("\nTNCS_DETECTED= FALSE\n") != std::string::npos);
    CHECK(lat.find("\nUNDECLARED_LATTICE_TRANSLATION= 0.500 0.500 0.000\n") != std::string::npos);
    CHECK(lat.find("\nPATHOLOGY_FLAGS= LATTICE_TRANSLATION\n") != std::string::npos);
    CHECK(lat.find("\nTNCS_SUBLATTICE=") == std::string::npos);
}