leonarski_fandClaude Opus 5
0da593b32a
Four reporting changes and a restored changelog line. The gate boundaries are unchanged - see below - and no merged number moves: .mtz and .hkl are byte-identical on two crystals, and REPORT_VERSION stays 3 because everything here is an added key or prose. A directional diffraction limit that is really the edge of the measured data was printed as if it were the crystal's. One crystal reported 1.09 / 0.99 / 0.99 A against a 0.994 A cutoff, so two of its three limits were the cutoff. A censored limit now prints with a "<" and sets ANISOTROPY_D_MIN_CENSORED. It fires on 4 of 28 crystals, and on two of those all three limits are censored, which means their reported directional spread was binning noise. The caution about a too-high symmetry assignment fired on every crystal with one deviatoric degree of freedom - every tetragonal, trigonal and hexagonal case, 17 of 38. A caution that fires on 45% of runs is noise. It is now conditional on the signature that actually indicates it, a large symmetry-forbidden signal with a gate that established nothing, and fires on 2 of 38: the crystal already on record as space-group unstable, and one other. The forbidden-direction z is now reported so the reader can see it; its battery median is 6.5. The verdict line quoted deltaB_linear while the headline reported deltaB, and the two differ - deltaB_linear is the larger on 12 of 31 crystals. It now writes out the arithmetic, says which number the gate tests, and says which to act on. The observation count the floor was measured on is reported, and the mmCIF verdict item carries its vocabulary like its neighbours. On the boundaries: they were calibrated against XDS-derived unmerged data, while production measures the floor from rugnux's own observations, and those disagree by 0.12x to 16.2x with 7 of 29 verdicts flipping. Re-measured on production input - by merging each cubic crystal in proper subgroups of its own Laue class, where the true anisotropy is exactly zero and every deltaB that comes back is manufactured - the false-positive rate is 24% at 2.0, 10% at 3.5 and 5% at 5.0. Each sits inside the published band read as its worst-case figure rather than its average. 3.5 maximises power minus false-positive rate across the grid; moving to 4.0 costs a real detection and reduces the false-positive rate by nothing. So the boundaries stay, and the "strong" band at 5.0 is a 5% statement on real data rather than the 0.5% its derivation suggested. The changelog entry for the diagnostic itself was committed with only its first line, having been extracted by a script that took one line of a four-line bullet. Restored. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01CHMmeM1d489zvNFT7ZMN2P
369 lines
23 KiB
C++
369 lines
23 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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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. Timing, rates and per-image progress are not here;\n"
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<< " they are 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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// ---------------------------------------------------------------- 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"
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<< " data set's own systematic error. Nothing here corrects an intensity or removes a\n"
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<< " reflection: the merged data and the written files do not depend on direction at all.\n"
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<< " ANISOTROPY_DELTA_B is the range of the principal components of the anisotropy tensor,\n"
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<< " on the ordinary crystallographic B scale (the same scale as phenix.xtriage's B_cart and\n"
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<< " ctruncate's anisotropic B), fitted on intensities with nothing dropped;\n"
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<< " ANISOTROPY_SIGNIFICANCE gates ANISOTROPY_DELTA_B_LINEAR, the part of it that follows\n"
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<< " exp(-1/2 s^T B s), which is not the same number. A 1 in ANISOTROPY_D_MIN_CENSORED marks\n"
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<< " 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) {
|
|
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);
|
|
} catch (const std::exception &e) {
|
|
logger.Warning("Could not write the results report {}: {}", filename, e.what());
|
|
}
|
|
}
|