leonarski_fandClaude Opus 5
e4dce1d778
The results report said what the run determined but nothing about how it was produced, so a report read next to a lost shell history could not be reproduced or compared. Four keys in the header block, all new, none renamed - a consumer that greps for what it needs is unaffected, so REPORT_VERSION does not move: COMMAND_LINE= rugnux -o myrun --model model.pdb dataset_master.h5 WALL_TIME= 262.41 GPU_COUNT= 4 GPU= 4x NVIDIA A100-SXM4-80GB The command line is argv as one shell-ready line; an argument that would not survive being pasted back into a shell is single-quoted, so a file prefix with a space comes back as the one argument it was. It replaces the raw argv echo at the top of the run, which had no quoting at all. WALL_TIME is the whole invocation, timed from the top of the CLI. It is deliberately not result.total_time_s, which starts inside Rugnux::Run and so counts neither opening the file nor setting up the analysis - and which --mode scale never sets at all, having no ProcessResult of its own. It is printed on stdout as well, next to the processing time it is slightly larger than. The GPUs are the reason rugnux is fast, and until now nothing said whether any were being used. get_gpu_names() reports them per device and get_gpu_description() collapses repeats, so four identical cards read as one line rather than the same name four times and a mixed machine keeps one group per model. Both have a CPU-only implementation, so the JFJOCH_USE_CUDA=OFF build reports GPU_COUNT= 0 rather than failing to link. The same line is printed at startup, before the run rather than after it: a machine that turns out to have no GPU - a driver mismatch, a CUDA_VISIBLE_DEVICES left over from another job - is worth knowing about while there is still time to stop, not once the run has taken an order of magnitude longer than it should. GPU_COUNT= 0 is written with no GPU= line beside it, because the absence is the statement. The header comment claiming timing is deliberately absent from the report is now wrong and says so: rates and per-image costs stay on stdout, the total does not. Verified on the rotation test dataset in both build configurations, with and without CUDA_VISIBLE_DEVICES, in --mode mx and --mode scale. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_016WmryXe8ASbNi632sUMfsa
385 lines
24 KiB
C++
385 lines
24 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 <algorithm>
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#include <fstream>
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#include <sstream>
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#include <spdlog/fmt/fmt.h>
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#include "../common/GitInfo.h"
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#include "../common/time_utc.h"
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#include "../image_analysis/scale_merge/AnisotropyAnalysis.h"
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#include "../image_analysis/scale_merge/Merge.h"
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#include "../image_analysis/scale_merge/SearchSpaceGroup.h"
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#include "../image_analysis/scale_merge/TwinningAnalysis.h"
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#include "ResultReport.h"
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namespace {
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// The version of this file format. Bumped when a key is renamed or removed, a table column moves,
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// or a reason code changes meaning - a consumer can gate on it.
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constexpr int REPORT_VERSION = 3;
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const char *BANNER = " ******************************************************************************";
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void Section(std::ostream &os, const std::string &title) {
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os << "\n" << BANNER << "\n " << title << "\n" << BANNER << "\n\n";
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}
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// Every number a consumer might want is written as one of these, so it is one grep away.
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template <class T> void Key(std::ostream &os, const char *key, const T &value) {
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os << key << "= " << value << "\n";
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}
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std::string CellString(const UnitCell &c) {
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return fmt::format("{:.3f} {:.3f} {:.3f} {:.3f} {:.3f} {:.3f}", c.a, c.b, c.c,
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c.alpha, c.beta, c.gamma);
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}
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}
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std::string RenderResultReport(const std::string &output_prefix,
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const std::string &input_file,
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const DiffractionExperiment &experiment,
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const ProcessResult &result,
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const RunProvenance &provenance) {
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std::ostringstream os;
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const bool rotation = experiment.IsRotationIndexing();
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const bool merged = result.has_merge_statistics;
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std::vector<std::string> warnings = result.warnings;
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os << BANNER << "\n"
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<< " RUGNUX PROCESSING REPORT\n"
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<< BANNER << "\n\n"
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<< " What this run determined, written next to its other output. The `KEY= value` lines and\n"
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<< " the tables below are a stable interface - a script greps them, and REPORT_VERSION says\n"
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<< " when that interface last changed. Rates and per-image progress are not here; they are\n"
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<< " on stdout.\n\n";
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Key(os, "REPORT_VERSION", REPORT_VERSION);
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Key(os, "RUGNUX_VERSION", jfjoch_version());
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if (!jfjoch_git_sha1().empty())
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Key(os, "RUGNUX_GIT", jfjoch_git_sha1().substr(0, 6) + " " + jfjoch_git_date());
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Key(os, "DATE", time_UTC(std::chrono::system_clock::now()));
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Key(os, "INPUT_FILE", input_file);
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Key(os, "OUTPUT_PREFIX", output_prefix);
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// How the result was produced, what it cost and what it ran on, so the report stands on its own
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// once the shell history it came from is gone. Absent rather than zero where the caller does not
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// know them - the library and the viewer have no command line and no invocation to time.
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if (!provenance.command_line.empty())
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Key(os, "COMMAND_LINE", provenance.command_line);
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if (provenance.wall_time_s > 0.0)
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Key(os, "WALL_TIME", fmt::format("{:.2f}", provenance.wall_time_s));
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if (provenance.gpu_count >= 0) {
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Key(os, "GPU_COUNT", provenance.gpu_count);
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// GPU_COUNT= 0 with no GPU= line is the CPU-only case, and saying so is the point: whether
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// the GPUs were there is the first question about how long the run took.
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if (!provenance.gpu_description.empty())
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Key(os, "GPU", provenance.gpu_description);
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}
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// ---------------------------------------------------------------- 1. DATA SET
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Section(os, "1. DATA SET");
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Key(os, "EXPERIMENT_TYPE", rotation ? "ROTATION" : "STILLS");
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Key(os, "IMAGES_PROCESSED", result.images_processed);
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Key(os, "WAVELENGTH", fmt::format("{:.5f}", experiment.GetWavelength_A()));
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if (const auto gonio = experiment.GetGoniometer()) {
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Key(os, "OSCILLATION_RANGE", fmt::format("{:.4f}", gonio->GetIncrement_deg()));
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Key(os, "STARTING_ANGLE", fmt::format("{:.3f}", gonio->GetStart_deg()));
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const auto ax = gonio->GetAxis();
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Key(os, "ROTATION_AXIS", fmt::format("{:.6f} {:.6f} {:.6f}", ax.x, ax.y, ax.z));
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}
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Key(os, "DETECTOR_DISTANCE", fmt::format("{:.3f}", result.used_distance_mm));
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Key(os, "BEAM_CENTRE", fmt::format("{:.2f} {:.2f}", result.used_beam_x_pxl, result.used_beam_y_pxl));
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os << "\n"
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<< " The distance and beam centre above are the ones this result was integrated at, which on\n"
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<< " a rotation run is the post-refined geometry rather than the values in the input file.\n";
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if (result.spot_resolution_estimate_A.has_value()) {
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os << "\n";
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Key(os, "SPOT_RESOLUTION_ESTIMATE", fmt::format("{:.2f}", *result.spot_resolution_estimate_A));
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os << "\n"
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<< " How far the merged data are expected to reach, read off the found spots alone - no\n"
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<< " lattice, no integration, no merge. It is a prediction, good to about 0.2 A on the\n"
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<< " rotation data it was calibrated on, and it is not what the run achieved: compare it\n"
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<< " with INCLUDE_RESOLUTION_RANGE in section 5.\n";
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}
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if (result.pass_count > 1) {
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os << "\n";
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Key(os, "PASS", fmt::format("{} of {}", result.pass_number, result.pass_count));
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Key(os, "PASS_DECISION", result.pass_decision);
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os << "\n"
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<< " A rotation run integrates twice: once at the geometry in the input file, then again at\n"
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<< " the post-refined geometry. Every number in this report describes the pass named above,\n"
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<< " whose files are " << output_prefix << ".*; the header-geometry pass is not written.\n";
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}
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// ---------------------------------------------------------------- 2. INDEXING
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Section(os, "2. INDEXING");
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if (result.indexing_rate.has_value())
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Key(os, "INDEXING_RATE", fmt::format("{:.4f}", result.indexing_rate.value()));
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Key(os, "LATTICE_FOUND", (result.consensus_cell.has_value() ? "TRUE" : "FALSE"));
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if (result.consensus_cell.has_value())
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Key(os, "UNIT_CELL_CONSTANTS", CellString(*result.consensus_cell));
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if (result.space_group_number.has_value())
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Key(os, "SPACE_GROUP_NUMBER", result.space_group_number.value());
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if (result.indexing_rate.value_or(0.0f) <= 0.0f)
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warnings.emplace_back("No image indexed - no crystal lattice was determined from this dataset");
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// ---------------------------------------------- 3. GEOMETRY POST-REFINEMENT
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if (result.post_refine.has_value()) {
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const auto &pr = *result.post_refine;
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Section(os, "3. GEOMETRY POST-REFINEMENT");
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os << " The rotation two-pass fits the detector distance and beam centre from the observed spot\n"
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<< " positions, and the cell scale and rotation axis from the observed rocking angles. Each\n"
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<< " step is committed only if it improves a held-out residual.\n\n";
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Key(os, "POSTREFINE_EVENTS_USED", pr.events_used);
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Key(os, "POSTREFINE_OBS_USED", pr.obs_used);
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Key(os, "POSTREFINE_CELL_COMMITTED", pr.cell_refined ? "TRUE" : "FALSE");
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Key(os, "POSTREFINE_DETECTOR_COMMITTED", pr.detector_refined ? "TRUE" : "FALSE");
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Key(os, "POSTREFINE_DISTANCE", fmt::format("{:.3f} -> {:.3f}", pr.distance_before_mm,
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pr.distance_after_mm));
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Key(os, "POSTREFINE_BEAM_CENTRE", fmt::format("{:.2f} {:.2f} -> {:.2f} {:.2f}",
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pr.beam_x_before_px, pr.beam_y_before_px,
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pr.beam_x_after_px, pr.beam_y_after_px));
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Key(os, "GONIOMETER_ROTATION_SCALE", fmt::format("{:.5f}", pr.rotation_scale));
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Key(os, "GONIOMETER_ROTATION_SCALE_SUSPECT", pr.rotation_scale_suspect ? "TRUE" : "FALSE");
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os << "\n GONIOMETER_ROTATION_SCALE is the factor by which the stage actually turned relative to\n"
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<< " the angles stored in the file (which are the commanded ones). 1.0 = they agree. It drives\n"
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<< " the second integration pass only when SUSPECT is TRUE - both cross-validated and outside\n"
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<< " the tolerance - since a stage that is in fact well calibrated must be left alone. A\n"
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<< " manual --rotation-scale replaces it and is applied to both passes.\n";
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if (pr.rotation_scale_suspect)
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warnings.emplace_back(fmt::format(
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"The goniometer turned by a factor {:.5f} of the angles stored in the file - the "
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"stage rotation looks mis-calibrated by {:+.2f}%. The correction was applied to this "
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"run, but the fault is in the hardware and should be fixed there",
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pr.rotation_scale, 100.0 * (pr.rotation_scale - 1.0)));
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}
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// ---------------------------------------------- 4. SPACE GROUP DETERMINATION
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Section(os, "4. SPACE GROUP DETERMINATION");
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if (result.space_group_search.has_value()) {
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Key(os, "SPACE_GROUP_SEARCH", "DE_NOVO");
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os << "\n" << SearchSpaceGroupResultToText(*result.space_group_search) << "\n";
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// A centering the data could not test must not read like one they confirmed. The group may
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// still be right - the lattice metric says so - but nothing in these intensities backs it,
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// and that belongs beside the warnings rather than in a table column alone.
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const auto &search = *result.space_group_search;
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if (search.best_space_group.has_value())
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for (const auto &c : search.candidates)
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if (c.space_group.number == search.best_space_group->number && c.centering_untested)
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warnings.emplace_back(fmt::format(
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"The {} centering of {} was NOT confirmed from these data: the crystal was "
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"indexed and integrated on the primitive sub-cell, so the reflections a "
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"{}-centred lattice extinguishes are not in this merge at all. It comes "
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"from the lattice metric. The point group is confirmed from the "
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"intensities; the centering is not",
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search.best_space_group->centring_type(),
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search.best_space_group->short_name(),
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search.best_space_group->centring_type()));
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} else if (result.space_group_number.has_value()) {
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Key(os, "SPACE_GROUP_SEARCH", "FIXED");
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os << "\n The space group was given, not determined here.\n";
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} else {
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Key(os, "SPACE_GROUP_SEARCH", "NONE");
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os << "\n No space group was determined.\n";
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}
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// ---------------------------------------------------- 5. SCALING AND MERGING
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Section(os, "5. SCALING AND MERGING");
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if (!merged) {
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Key(os, "MERGE", "NOT_PERFORMED");
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os << "\n No scaling or merging was performed on this run, so there are no merging statistics, no\n"
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<< " error model, and no sweep-quality diagnosis below. The integrated reflections are in\n"
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<< " " << output_prefix << "_process.h5.\n";
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} else {
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const auto &o = result.merge_statistics.overall;
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Key(os, "MERGE", "PERFORMED");
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Key(os, "INCLUDE_RESOLUTION_RANGE", fmt::format("{:.3f} {:.3f}", o.d_max, o.d_min));
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Key(os, "FRIEDELS_LAW", experiment.GetScalingSettings().GetMergeFriedel() ? "TRUE" : "FALSE");
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Key(os, "UNIQUE_REFLECTIONS", o.unique_reflections);
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Key(os, "TOTAL_OBSERVATIONS", o.total_observations);
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Key(os, "COMPLETENESS", o.possible_unique_reflections > 0
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? fmt::format("{:.1f}", 100.0 * o.unique_reflections / o.possible_unique_reflections)
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: std::string("nan"));
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Key(os, "MULTIPLICITY", o.unique_reflections > 0
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? fmt::format("{:.2f}", static_cast<double>(o.total_observations) / o.unique_reflections)
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: std::string("nan"));
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Key(os, "I_OVER_SIGMA", fmt::format("{:.2f}", o.mean_i_over_sigma));
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Key(os, "R_MEAS", fmt::format("{:.4f}", o.r_meas));
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Key(os, "CC_HALF", fmt::format("{:.4f}", o.cc_half));
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Key(os, "SIGANO", fmt::format("{:.3f}", o.abs_diff_over_sigma_anomalous));
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Key(os, "WILSON_B", fmt::format("{:.2f}", result.merge_statistics.wilson_b));
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// The error model in XDS's convention, so the numbers are directly comparable with a CORRECT.LP.
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Key(os, "ERROR_MODEL_A", fmt::format("{:.4f}", result.error_model_a));
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Key(os, "ERROR_MODEL_B", fmt::format("{:.4e}", result.error_model_b));
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Key(os, "ISA", fmt::format("{:.2f}", result.error_model_isa));
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if (result.error_model_isa_asymptotic > 0.0)
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Key(os, "ISA_ASYMPTOTIC", fmt::format("{:.2f}", result.error_model_isa_asymptotic));
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Key(os, "REFERENCE_DATA_USED", result.has_reference ? "TRUE" : "FALSE");
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// The shell table straight off the statistics rather than result.merge_statistics_text: that
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// string also carries the twinning analysis and the advisories, which have sections of their own.
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os << "\n ERROR_MODEL_A / ERROR_MODEL_B are in XDS's convention, sigma^2 = a*(sigma0^2 + b*I^2),\n"
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<< " so ISA = 1/sqrt(a*b) means what CORRECT.LP's ISa means. ISA_ASYMPTOTIC, where present,\n"
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<< " is the strong-reflection tier only.\n\n"
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<< result.merge_statistics;
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}
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// --------------------------------------------------------------- 6. TWINNING
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if (merged && result.twinning.l_test_pairs > 0) {
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Section(os, "6. TWINNING");
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Key(os, "TWINNING_SUSPECTED", result.twinning.twinning_suspected ? "TRUE" : "FALSE");
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Key(os, "L_TEST_MEAN_ABS_L", fmt::format("{:.4f}", result.twinning.mean_abs_l));
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Key(os, "L_TEST_MEAN_L_SQUARED", fmt::format("{:.4f}", result.twinning.mean_l_squared));
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Key(os, "SECOND_MOMENT_I", fmt::format("{:.4f}", result.twinning.second_moment));
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Key(os, "ESTIMATED_TWIN_FRACTION", fmt::format("{:.3f}", result.twinning.estimated_twin_fraction));
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os << "\n" << TwinningAnalysisToText(result.twinning) << "\n";
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if (result.twinning.twinning_suspected)
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warnings.emplace_back(fmt::format(
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"Twinning is indicated (<|L|> = {:.3f}, <I^2>/<I>^2 = {:.3f}, estimated twin "
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"fraction {:.2f}) - refine against the merged data with care",
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result.twinning.mean_abs_l, result.twinning.second_moment,
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result.twinning.estimated_twin_fraction));
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}
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// ------------------------------------------------------- 7. RADIATION DAMAGE
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if (!result.radiation_damage_text.empty()) {
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Section(os, "7. RADIATION DAMAGE");
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// A number, or a word saying why there is none: NOT_A_TREND where the per-batch curve was measured
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// but no straight line describes it (damage is progressive, so that curve is not dose), NOT_MEASURED
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// where the monitor could not run at all.
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const double db = result.merge_statistics.radiation_damage_delta_b;
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Key(os, "RADIATION_DAMAGE_RELATIVE_B",
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std::isfinite(db) ? fmt::format("{:.2f}", db)
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: result.merge_statistics.radiation_damage_b_batch.empty() ? std::string("NOT_MEASURED")
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: std::string("NOT_A_TREND"));
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os << "\n" << result.radiation_damage_text << "\n";
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}
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// ------------------------------------------------------ 8. SWEEP QUALITY
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const auto &sq = result.merge_statistics.sweep_quality;
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Section(os, "8. SWEEP QUALITY");
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os << " Stretches of the sweep over which the crystal delivered much less than the rest of the run.\n"
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<< " REASON comes from a closed vocabulary, listed below so a consumer can tell an unknown code\n"
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<< " from a missing one. SEVERITY is the fraction of the run's typical diffracting power missing\n"
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<< " over the range (0 = as good as the run, 1 = nothing at all); SCALE and CC are the range's\n"
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<< " mean per-image scale and CC-to-merge relative to the run median; INDEXED is the fraction of\n"
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<< " the range's frames that were scaled at all. Nothing is excluded on the strength of this.\n\n";
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Key(os, "SWEEP_QUALITY_STATUS", sq.measured ? "COMPUTED" : "NOT_COMPUTED");
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Key(os, "SWEEP_QUALITY_COUNT", sq.ranges.size());
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{
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std::string codes;
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for (int r = 0; r <= static_cast<int>(SweepQualityReason::RadiationDamage); ++r)
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codes += (codes.empty() ? "" : " ")
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+ std::string(SweepQualityReasonCode(static_cast<SweepQualityReason>(r)));
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Key(os, "SWEEP_QUALITY_REASONS", codes);
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}
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if (sq.measured) {
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Key(os, "SWEEP_ROTATION", fmt::format("{:.1f}", sq.sweep_deg));
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Key(os, "FLUX_PEAK_TO_TROUGH", fmt::format("{:.2f}", sq.flux_peak_to_trough));
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Key(os, "SCALE_MODULATION_PEAK_TO_TROUGH", fmt::format("{:.2f}", sq.modulation_peak_to_trough));
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}
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os << "\n"
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<< " FIRST_IMAGE LAST_IMAGE N_IMAGES ROTATION REASON SEVERITY SCALE CC INDEXED\n"
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<< " ----------- ----------- --------- -------- -------------------- -------- ------ ------ --------\n";
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for (const auto &r : sq.ranges) {
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os << fmt::format(" {:11d} {:11d} {:9d} {:8.1f} {:<20} {:8.2f} {:6.2f} {:6.2f} {:8.2f}\n",
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r.first_image, r.last_image, r.last_image - r.first_image + 1, r.rotation_deg,
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SweepQualityReasonCode(r.reason), r.severity, r.mean_relative_scale,
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r.mean_relative_cc, r.indexed_fraction);
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warnings.push_back(fmt::format(
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"Frames {}-{} {} ({:.1f} deg, scale {:.2f} and CC {:.2f} of the run, {:.0f}% scaled)",
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r.first_image, r.last_image, SweepQualityReasonText(r.reason), r.rotation_deg,
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r.mean_relative_scale, r.mean_relative_cc, 100.0 * r.indexed_fraction));
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}
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os << " ----------- ----------- --------- -------- -------------------- -------- ------ ------ --------\n";
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// ---------------------------------------------------------- 9. DIFFRACTION ANISOTROPY
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const auto &an = result.merge_statistics.anisotropy;
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if (merged && an.n_reflections > 0) {
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Section(os, "9. DIFFRACTION ANISOTROPY");
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os << " How much the fall-off depends on direction, and whether that is established above this\n"
|
|
<< " data set's own systematic error. Nothing here corrects an intensity or removes a\n"
|
|
<< " reflection: the merged data and the written files do not depend on direction at all.\n"
|
|
<< " ANISOTROPY_DELTA_B is the range of the principal components of the anisotropy tensor,\n"
|
|
<< " on the ordinary crystallographic B scale (the same scale as phenix.xtriage's B_cart and\n"
|
|
<< " ctruncate's anisotropic B), fitted on intensities with nothing dropped;\n"
|
|
<< " ANISOTROPY_SIGNIFICANCE gates ANISOTROPY_DELTA_B_LINEAR, the part of it that follows\n"
|
|
<< " exp(-1/2 s^T B s), which is not the same number. A 1 in ANISOTROPY_D_MIN_CENSORED marks\n"
|
|
<< " a direction whose limit is the edge of the measured data rather than the crystal's own.\n\n";
|
|
Key(os, "ANISOTROPY_VERDICT", AnisotropyVerdictCode(an.verdict));
|
|
Key(os, "ANISOTROPY_FREE_DIRECTIONS", an.n_free_parameters);
|
|
Key(os, "ANISOTROPY_DELTA_B", fmt::format("{:.2f}", an.delta_b));
|
|
Key(os, "ANISOTROPY_DELTA_B_LINEAR", fmt::format("{:.2f}", an.delta_b_linear));
|
|
Key(os, "ANISOTROPY_PRINCIPAL_B", fmt::format("{:.2f} {:.2f} {:.2f}",
|
|
an.eigenvalue[0] - an.eigenvalue[2],
|
|
an.eigenvalue[1] - an.eigenvalue[2], 0.0));
|
|
Key(os, "ANISOTROPY_FOLD_WEAKENING", fmt::format("{:.1f}", an.fold_weakening));
|
|
Key(os, "ANISOTROPY_D_MIN_PRINCIPAL", fmt::format("{:.2f} {:.2f} {:.2f}", an.d_min_axis[0],
|
|
an.d_min_axis[1], an.d_min_axis[2]));
|
|
Key(os, "ANISOTROPY_D_MIN_CENSORED", fmt::format("{} {} {}", an.d_min_censored[0] ? 1 : 0,
|
|
an.d_min_censored[1] ? 1 : 0,
|
|
an.d_min_censored[2] ? 1 : 0));
|
|
Key(os, "ANISOTROPY_D_MIN_SPREAD", fmt::format("{:.2f}", an.d_min_spread));
|
|
Key(os, "ANISOTROPY_SHAPE", AnisotropyShapeCode(an.shape));
|
|
Key(os, "ANISOTROPY_SHAPE_INTERCEPT", fmt::format("{:.3f}", an.shape_intercept));
|
|
Key(os, "ANISOTROPY_SHAPE_INTERCEPT_Z", fmt::format("{:.1f}", an.shape_intercept_z));
|
|
Key(os, "ANISOTROPY_SHAPE_SLOPE", fmt::format("{:.2f}", an.shape_slope));
|
|
Key(os, "ANISOTROPY_SHAPE_RESIDUAL", fmt::format("{:.1f}", an.shape_residual));
|
|
Key(os, "ANISOTROPY_N_OBSERVATIONS", an.n_observations);
|
|
Key(os, "ANISOTROPY_SIGMA_SYSTEMATIC", fmt::format("{:.3f}", an.sigma_systematic));
|
|
Key(os, "ANISOTROPY_FORBIDDEN_Z", fmt::format("{:.1f}", an.forbidden_z));
|
|
Key(os, "ANISOTROPY_FLOOR", fmt::format("{:.3f}", an.floor));
|
|
Key(os, "ANISOTROPY_SIGNIFICANCE", fmt::format("{:.2f}", an.significance));
|
|
Key(os, "ANISOTROPY_DETECTION_LIMIT", fmt::format("{:.2f}", an.detection_limit));
|
|
os << "\n" << AnisotropyToText(an) << "\n";
|
|
if (an.verdict == AnisotropyVerdict::Detected && an.d_min_spread > 0.5)
|
|
warnings.emplace_back(fmt::format(
|
|
"Diffraction is anisotropic (deltaB {:.1f} A^2; the diffraction limit runs from "
|
|
"{:.2f} to {:.2f} A depending on direction) - refinement and map interpretation "
|
|
"should allow for it; no intensity has been corrected for it here",
|
|
an.delta_b, *std::max_element(an.d_min_axis, an.d_min_axis + 3),
|
|
*std::min_element(an.d_min_axis, an.d_min_axis + 3)));
|
|
}
|
|
|
|
// --------------------------------------------------------------- 10. WARNINGS
|
|
if (result.cancelled)
|
|
warnings.emplace_back(fmt::format("Processing was cancelled after {} images - this report "
|
|
"describes an incomplete run", result.images_processed));
|
|
Section(os, "10. WARNINGS");
|
|
os << " Everything that needs a person's attention, one line each, marked so a script can find\n"
|
|
<< " them with a single grep for \"WARNING:\".\n\n";
|
|
Key(os, "WARNING_COUNT", warnings.size());
|
|
os << "\n";
|
|
for (const auto &w : warnings)
|
|
os << "WARNING: " << w << "\n";
|
|
if (warnings.empty())
|
|
os << " (none)\n";
|
|
|
|
os << "\n" << BANNER << "\n END OF REPORT\n" << BANNER << "\n";
|
|
return os.str();
|
|
}
|
|
|
|
void WriteResultReport(const std::string &output_prefix,
|
|
const std::string &input_file,
|
|
const DiffractionExperiment &experiment,
|
|
const ProcessResult &result,
|
|
Logger &logger,
|
|
const RunProvenance &provenance) {
|
|
if (output_prefix.empty())
|
|
return; // "compute the statistics, persist nothing"
|
|
|
|
const std::string filename = output_prefix + "_report.txt";
|
|
// The report is unconditional, so it must never be the reason a run fails: a run that produced a
|
|
// good .mtz must survive an unwritable path or a full disk. Report the failure and carry on.
|
|
try {
|
|
std::ofstream file(filename);
|
|
file.exceptions(std::ios::failbit | std::ios::badbit);
|
|
file << RenderResultReport(output_prefix, input_file, experiment, result, provenance);
|
|
} catch (const std::exception &e) {
|
|
logger.Warning("Could not write the results report {}: {}", filename, e.what());
|
|
}
|
|
}
|