diff --git a/image_analysis/WriteReflections.cpp b/image_analysis/WriteReflections.cpp index 64361b47..e385f426 100644 --- a/image_analysis/WriteReflections.cpp +++ b/image_analysis/WriteReflections.cpp @@ -87,10 +87,9 @@ void WriteMmcifReflections(const std::vector &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 &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();