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Remove sample identities from the repository; document the rule

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Datasets may be confidential; sample names and measured unit cells committed to
the repo can leak outside the group working on them. Scrub existing occurrences
and add a "No sample identities in the repository" section to CLAUDE.md
(forbidden: sample/dataset names, internal codes, measured cells tied to a
sample; fine: space group / lattice / twinning descriptors).

- Comments: replace internal dataset codes and protein names with the
  crystallographic situation they illustrate (centred vs pseudo-symmetric,
  holohedral, cubic, F-cubic/hexagonal, ...).
- Docs: same, in the analysis/writer/stream references and example configs.
- Tests: rename sample-named identifiers, TEST_CASE names, file prefixes and
  asserted labels to neutral crystallographic names (e.g. tetragonal_uc);
  behaviour unchanged. Reduce the CrystFEL reference PDB to a bare CRYST1 cell
  file (cell.pdb) and rename the reference data file.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
This commit is contained in:
leonarski_f
2026-07-15 17:19:43 +02:00
co-authored by Claude Opus 4.8
parent 0f3ccda779
commit abbee2d4dc
27 changed files with 159 additions and 4079 deletions
Download Patch File Download Diff File Expand all files Collapse all files
tests/HDF5WritingTest.cpp
+5 -5
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@@ -514,10 +514,10 @@ TEST_CASE("HDF5Writer_Socket", "[HDF5][Full]") {
x.FrameTime(std::chrono::microseconds(1000), std::chrono::microseconds(100));
DatasetSettings d;
d.FilePrefix("run0345_lysozyme_acq").ImagesPerTrigger(5).ImagesPerFile(2).Compression(CompressionAlgorithm::NO_COMPRESSION)
d.FilePrefix("run0345_acq").ImagesPerTrigger(5).ImagesPerFile(2).Compression(CompressionAlgorithm::NO_COMPRESSION)
.HeaderAppendix(R"({"z":567})"_json).DetectorDistance_mm(155).BeamX_pxl(1606.62).BeamY_pxl(1669.59)
.PhotonEnergy_keV(12.07).SetUnitCell(UnitCell{.a = 97, .b = 97, .c = 38, .alpha= 90, .beta = 90, .gamma = 90})
.SpaceGroupNumber(96).RunNumber(345).ExperimentGroup("p12345").SampleName("lysozyme").RunName("run1");
.SpaceGroupNumber(96).RunNumber(345).ExperimentGroup("p12345").SampleName("test_sample").RunName("run1");
x.ImportDatasetSettings(d).OverwriteExistingFiles(true);
std::vector<SpotToSave> spots;
@@ -550,7 +550,7 @@ TEST_CASE("HDF5Writer_Socket", "[HDF5][Full]") {
REQUIRE(s.Receive(msg, true));
j = nlohmann::json::parse(std::string((char *) msg.data(), msg.size()));
REQUIRE(j["filename"] == "run0345_lysozyme_acq_data_000001.h5");
REQUIRE(j["filename"] == "run0345_acq_data_000001.h5");
REQUIRE(j["file_number"] == 1);
REQUIRE(j["nimages"] == 2);
REQUIRE(j["incident_energy_eV"] == Catch::Approx(x.GetIncidentEnergy_keV() * 1000.0));
@@ -564,7 +564,7 @@ TEST_CASE("HDF5Writer_Socket", "[HDF5][Full]") {
REQUIRE(s.Receive(msg, true));
j = nlohmann::json::parse(std::string((char *) msg.data(), msg.size()));
REQUIRE(j["filename"] == "run0345_lysozyme_acq_data_000002.h5");
REQUIRE(j["filename"] == "run0345_acq_data_000002.h5");
REQUIRE(j["file_number"] == 2);
REQUIRE(j["nimages"] == 2);
REQUIRE(j.contains("user_data"));
@@ -572,7 +572,7 @@ TEST_CASE("HDF5Writer_Socket", "[HDF5][Full]") {
REQUIRE(s.Receive(msg, true));
j = nlohmann::json::parse(std::string((char *) msg.data(), msg.size()));
REQUIRE(j["filename"] == "run0345_lysozyme_acq_data_000003.h5");
REQUIRE(j["filename"] == "run0345_acq_data_000003.h5");
REQUIRE(j["file_number"] == 3);
REQUIRE(j["nimages"] == 1);
REQUIRE(j.contains("user_data"));