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Jungfraujoch/writer/FileWriter.cpp
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leonarski_f 67dca388bd
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v1.0.0-rc.160 (#70)
This is an UNSTABLE release. It includes many experimental features, as well as many AI generated fixes. We recommend using rc.152 for production use.

* rugnux: Add `--model model.pdb` - score the merged data against an atomic model and compute initial maps. It reports R-work/R-free (scaling the model to the observed amplitudes with an overall scale, an anisotropic B and a flat bulk solvent - the standard few-parameter model, so a batch of maps stays directly comparable) and writes 2Fo-Fc / Fo-Fc electron-density maps (CCP4) plus a map-coefficient MTZ. The structure itself is not refined; the model is only re-fractionalised into the data cell.
* rugnux: The merged reflection output now carries French-Wilson amplitudes (|F| and its sigma) next to the intensities - MTZ `F`/`SIGF`, mmCIF `_refln.F_meas_au`, and the text HKL - computed with the correct centric/acentric Wilson prior and epsilon multiplicity, so a downstream program (e.g. phenix.refine) can refine against amplitudes. The intensity columns are unchanged.
* rugnux: R-free test-set flags are now assigned deterministically and consistently across symmetry - a Bijvoet pair I(+)/I(-) is never split between the work and free sets, and the assignment is a reproducible per-hkl hash that depends only on the reflection index, so every dataset of one crystal form gets the same ~5% free set (what a multi-dataset campaign such as PanDDA needs). On small data the fraction is floored so the test set stays large enough for a stable R-free (~500 reflections, capped at 10%); it stays flat at 5% on ordinary data. When a reference MTZ carries a `FreeR_flag` column its test set is imported instead, letting a whole campaign inherit one shared free set.
* rugnux: A reference MTZ (`--reference-mtz`) can now fix the space group and cell for rotation data too (previously rejected), without being used to scale - the rotation merge stays self-consistent. When the crystal has an indexing (merohedral) ambiguity - a lattice symmetry higher than its Laue symmetry, e.g. P3/P4/P6/C2 - the reference also resolves it: each candidate reindexing (identity plus the twin-law cosets of the metric symmetry) is scored by its intensity correlation against the reference and the data are re-merged in the best-correlating one. This is a metric-preserving relabelling of hkl (the cell is unchanged) and a no-op for a holohedral crystal such as lysozyme.
* rugnux: `--model` validation now aligns the data to the model before scoring - the observed reflections are reindexed into the model's enantiomorph when the two differ only by hand (indistinguishable from merged intensities). A merohedral indexing ambiguity is resolved against the reference MTZ when one is given (so a whole campaign shares one indexing convention); only with a model and no reference does validation fall back to fitting each candidate reindexing and keeping the lowest R-free.
* rugnux: De-novo symmetry - recover a genuine high-symmetry group whose data are imperfectly scaled. Such a merge's within-orbit chi² lands just past the self-consistency bound (each real symmetry step adds a little systematic scatter), right where a merohedral twin also lands, so the chi² ratio alone cannot separate them. The candidate is now rescued when the extra intensity-proportional systematic error it invokes stays small relative to the confirmed subgroup - a genuine symmetry step gains multiplicity without inflating the merge error model's b, whereas a twin forces non-equivalent reflections together and b balloons. Fixes cubic insulin (I23 instead of I222) with no change to any other crystal in the test battery, including the twins that must stay in their lower symmetry.
* Docs: Document the French-Wilson amplitude estimation, R-free flagging, reference-based space-group/ambiguity resolution, and model-based validation/maps in CPU_DATA_ANALYSIS.md.
* Frontend: The status-bar pill now shows a progress bar during detector calibration (previously only during measurement), and the calibration state and its button are labelled "Calibration"/"CALIBRATE" (the internal `Pedestal` state name is unchanged for back-compatibility).Reviewed-on: #70

Co-authored-by: Filip Leonarski <filip.leonarski@psi.ch>
2026-07-19 09:39:28 +02:00

264 lines
9.1 KiB
C++

// SPDX-FileCopyrightText: 2024 Filip Leonarski, Paul Scherrer Institute <filip.leonarski@psi.ch>
// SPDX-License-Identifier: GPL-3.0-only
#include "FileWriter.h"
#include <filesystem>
#include <nlohmann/json.hpp>
#include "MakeDirectory.h"
#include "../common/CheckPath.h"
#include "../common/Logger.h"
#include "../common/JFJochException.h"
#include "JFJochDecompress.h"
FileWriter::FileWriter(const StartMessage &request, bool check_overwrite_at_start, bool trusted_path)
: start_message(request) {
if (start_message.file_format)
format = start_message.file_format.value();
if (start_message.images_per_file <= 0)
start_message.images_per_file = default_images_per_file;
// trusted_path skips the multi-user guard so an offline caller can write to an absolute path;
// MakeDirectory still runs (it handles absolute prefixes). See the constructor comment in the header.
if (!trusted_path)
CheckPath(start_message.file_prefix);
MakeDirectory(start_message.file_prefix);
if (check_overwrite_at_start)
CheckOutputFilesAvailable();
if (start_message.write_master_file && start_message.write_master_file.value()) {
switch (format) {
case FileWriterFormat::NXmxLegacy:
case FileWriterFormat::NXmxVDS:
case FileWriterFormat::NXmxIntegrated:
CreateHDF5MasterFile(request);
break;
default:
// Do nothing
break;
}
}
}
void FileWriter::Write(const DataMessage &msg) {
switch (format) {
case FileWriterFormat::DataOnly:
case FileWriterFormat::NXmxLegacy:
case FileWriterFormat::NXmxVDS:
case FileWriterFormat::NXmxIntegrated:
WriteHDF5(msg);
break;
case FileWriterFormat::NoFile:
// Do nothing
break;
}
}
void FileWriter::WriteHDF5(const DataMessage& msg) {
std::lock_guard<std::mutex> lock(hdf5_mutex);
if (msg.image.GetCompressedSize() == 0)
return;
if (msg.number < 0)
throw JFJochException(JFJochExceptionCategory::ArrayOutOfBounds, "No support for negative images");
if (format == FileWriterFormat::NXmxIntegrated && master_file) {
if (files.empty() )
files.resize(1);
if (!files[0]) {
files[0] = std::make_unique<HDF5DataFile>(start_message, 0, HDF5Metadata::MasterFileName(start_message));
files[0]->CreateFile(msg, master_file->GetFile());
}
files[0]->Write(msg, msg.number);
} else {
const uint64_t file_number = (start_message.images_per_file == 0) ? 0 : msg.number / start_message.images_per_file;
const uint64_t image_number = (start_message.images_per_file == 0) ? msg.number : msg.number % start_message.images_per_file;
if (closed_files.contains(file_number))
return;
if (files.size() <= file_number)
files.resize(file_number + 1);
if (!files[file_number])
files[file_number] = std::make_unique<HDF5DataFile>(start_message, file_number,
HDF5Metadata::DataFileName(start_message, file_number));
files[file_number]->Write(msg, image_number);
if (files[file_number]->GetNumImages() == start_message.images_per_file) {
CloseFile(file_number);
} else {
CloseOldFiles(static_cast<uint64_t>(msg.number));
}
}
}
void FileWriter::CloseFile(uint64_t file_number) {
if (file_number >= files.size())
return;
if (!files[file_number])
return;
if (closed_files.contains(file_number))
return;
auto file_stats = files[file_number]->Close();
files[file_number].reset();
closed_files.insert(file_number);
AddStats(file_stats);
}
void FileWriter::CloseOldFiles(uint64_t current_image_number) {
if (start_message.images_per_file == 0)
return;
for (uint64_t f = 0; f < files.size(); ++f) {
if (!files[f] || closed_files.contains(f))
continue;
const uint64_t file_end_image = (f + 1) * start_message.images_per_file - 1;
if (current_image_number > file_end_image + close_file_lag_images) {
CloseFile(f);
}
}
}
std::vector<HDF5DataFileStatistics> FileWriter::Finalize() {
std::lock_guard<std::mutex> lock(hdf5_mutex);
std::exception_ptr first_exception;
for (uint64_t f = 0; f < files.size(); ++f) {
if (files[f] && !closed_files.contains(f)) {
try {
CloseFile(f);
} catch (...) {
if (!first_exception)
first_exception = std::current_exception();
}
}
}
if (master_file) {
try {
master_file.reset();
} catch (...) {
if (!first_exception)
first_exception = std::current_exception();
}
}
if (first_exception)
std::rethrow_exception(first_exception);
return stats;
}
void FileWriter::AddStats(const std::optional<HDF5DataFileStatistics>& s) {
if (!s)
return;
stats.push_back(*s);
if (finalized_file_socket) {
nlohmann::json j;
j["filename"] = s->filename;
j["nimages"] = s->total_images;
j["file_number"] = s->file_number;
j["detector_distance_m"] = start_message.detector_distance;
j["beam_x_pxl"] = start_message.beam_center_x;
j["beam_y_pxl"] = start_message.beam_center_y;
j["pixel_size_m"] = start_message.pixel_size_x;
j["detector_width_pxl"] = start_message.image_size_x;
j["detector_height_pxl"] = start_message.image_size_y;
j["incident_energy_eV"] = start_message.incident_energy;
j["saturation"] = start_message.saturation_value;
j["sample_name"] = start_message.sample_name;
j["run_number"] = start_message.run_number;
j["run_name"] = start_message.run_name;
if (!start_message.experiment_group.empty())
j["experiment_group"] = start_message.experiment_group;
if (start_message.unit_cell) {
j["unit_cell"]["a"] = start_message.unit_cell->a;
j["unit_cell"]["b"] = start_message.unit_cell->b;
j["unit_cell"]["c"] = start_message.unit_cell->c;
j["unit_cell"]["alpha"] = start_message.unit_cell->alpha;
j["unit_cell"]["beta"] = start_message.unit_cell->beta;
j["unit_cell"]["gamma"] = start_message.unit_cell->gamma;
}
if (start_message.space_group_number)
j["space_group_number"] = start_message.space_group_number.value();
if (start_message.error_value)
j["underload"] = start_message.error_value.value();
j["user_data"] = start_message.user_data;
finalized_file_socket->Send(j.dump());
}
}
void FileWriter::SetupFinalizedFileSocket(const std::string &addr) {
finalized_file_socket = std::make_unique<ZMQSocket>(ZMQSocketType::Pub);
finalized_file_socket->Bind(addr);
}
std::optional<std::string> FileWriter::GetZMQAddr() {
if (finalized_file_socket) {
return finalized_file_socket->GetEndpointName();
} else
return {};
}
void FileWriter::CreateHDF5MasterFile(const StartMessage &msg) {
std::lock_guard<std::mutex> lock(hdf5_mutex);
master_file = std::make_unique<NXmx>(msg);
}
void FileWriter::CheckOutputFilesAvailable() const {
if (start_message.overwrite.value_or(false))
return;
// Only the master file is checked, and only by the single writer that owns it
// (write_master_file - index 0 in a multi-writer TCP/ZMQ setup). Data files are
// staggered across writers by file number, so enumerating them here would make
// every writer stat files it never writes and race sibling writers that are
// already creating them; those conflicts are caught per-writer at finalize.
const bool nxmx = format == FileWriterFormat::NXmxLegacy
|| format == FileWriterFormat::NXmxVDS
|| format == FileWriterFormat::NXmxIntegrated;
if (nxmx && start_message.write_master_file.value_or(false)) {
const std::string name = HDF5Metadata::MasterFileName(start_message);
if (std::filesystem::exists(name))
throw JFJochException(JFJochExceptionCategory::FileWriteError,
"Output file already exists and overwrite is off: " + name);
}
}
void FileWriter::WriteHDF5(const CompressedImage &msg) {
if (master_file) {
std::lock_guard<std::mutex> lock(hdf5_mutex);
try {
master_file->WriteCalibration(msg);
} catch (const JFJochException &e) {
spdlog::error("Calibration {} not written {}", msg.GetChannel(), e.what());
}
}
}
void FileWriter::WriteHDF5(const EndMessage &msg) {
if (master_file) {
std::lock_guard<std::mutex> lock(hdf5_mutex);
if (format == FileWriterFormat::NXmxIntegrated) {
try {
CloseFile(0);
} catch (...) {
throw;
}
}
master_file->Finalize(msg);
}
}