From 742a1c1b944077d37d0e427d0b1413c5d0fc044c Mon Sep 17 00:00:00 2001 From: Filip Leonarski Date: Fri, 17 Jul 2026 21:29:47 +0200 Subject: [PATCH] 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 , data reduction"), the CCP4 provenance channel, which was previously empty. Co-Authored-By: Claude Opus 4.8 (1M context) --- image_analysis/WriteReflections.cpp | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) 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();