rugnux: identify the producing software in the merged mmCIF and MTZ

mmCIF: set _software.name to 'Rugnux' (was 'Jungfraujoch') and correct _software.classification to the CIF-dictionary value 'data reduction'. MTZ: add the producing software to the header via the title and a HISTORY record ("From Rugnux <version>, data reduction"), the CCP4 provenance channel, which was previously empty. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
2026-07-17 21:29:47 +02:00
parent e209069ccd
commit 742a1c1b94
1 changed files with 6 additions and 3 deletions
@@ -87,10 +87,9 @@ void WriteMmcifReflections(const std::vector<MergedReflection> &reflections,
    out << "#\n";

    // ---------- _software ----------
-    out << "_software.name         'Jungfraujoch'\n";
-
+    out << "_software.name         'Rugnux'\n";
    out << "_software.version      " << CifStr(jfjoch_version()) << "\n";
-    out << "_software.classification reduction\n";
+    out << "_software.classification 'data reduction'\n";
    out << "#\n";

    // ---------- _cell ----------
@@ -250,6 +249,10 @@ void WriteMtzReflections(const std::vector<MergedReflection> &reflections,
        experiment.GetSpaceGroupNumber().value_or(1));
    mtz.set_cell_for_all(unitCell);

+    // Producing-software provenance in the MTZ header (title + HISTORY, the CCP4 convention).
+    mtz.title = "Rugnux merged reflections";
+    mtz.history.push_back("From Rugnux " + jfjoch_version() + ", data reduction");
+
    // Add dataset
    gemmi::Mtz::Dataset& ds = mtz.add_dataset("native");
    ds.crystal_name = experiment.GetSampleName();