From ba227d22752cff04e3a4381114cb3209becaa7f5 Mon Sep 17 00:00:00 2001 From: Clemens Schmid Date: Thu, 27 Aug 2026 16:12:20 +0200 Subject: [PATCH 1/2] Add Rwp threshold minRwpVar for lsq.Refine() --- src/extensions/lsq_ext.cpp | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/src/extensions/lsq_ext.cpp b/src/extensions/lsq_ext.cpp index b28ba8d..1da8d86 100644 --- a/src/extensions/lsq_ext.cpp +++ b/src/extensions/lsq_ext.cpp @@ -36,15 +36,17 @@ using namespace ObjCryst; namespace { bool _SafeRefine(LSQNumObj & lsq, REAL maxChi2factor, int nbCycle, bool useLevenbergMarquardt, - const bool silent, const bool callBeginEndOptimization,const float minChi2var) + const bool silent, const bool callBeginEndOptimization,const float minChi2var, + const float minRwpVar) { CaptureStdOut gag; if(!silent) gag.release(); std::list vnewpar; std::list vnewpartype; - return lsq.SafeRefine(vnewpar, vnewpartype, nbCycle, useLevenbergMarquardt, silent, - callBeginEndOptimization, minChi2var); + return lsq.SafeRefine(vnewpar, vnewpartype, maxChi2factor, nbCycle, + useLevenbergMarquardt, silent, + callBeginEndOptimization, minChi2var, minRwpVar); } bp::dict _GetVarianceCovarianceMap(LSQNumObj & lsq) @@ -89,13 +91,15 @@ void wrap_lsq() bp::arg("useLevenbergMarquardt")=false, bp::arg("silent")=false, bp::arg("callBeginEndOptimization")=true, - bp::arg("minChi2var")=0.01)) + bp::arg("minChi2var")=0.01, + bp::arg("minRwpVar")=-1)) .def("SafeRefine", &_SafeRefine, (bp::arg("maxChi2factor")=1.01,bp::arg("nbCycle")=1, bp::arg("useLevenbergMarquardt")=false, bp::arg("silent")=false, bp::arg("callBeginEndOptimization")=true, - bp::arg("minChi2var")=0.01)) + bp::arg("minChi2var")=0.01, + bp::arg("minRwpVar")=-1)) .def("Rfactor", &LSQNumObj::Rfactor) .def("RwFactor", &LSQNumObj::RwFactor) .def("ChiSquare", &LSQNumObj::ChiSquare) From 27c94b44aa50a3a50a742aed2e60dce12c0885b9 Mon Sep 17 00:00:00 2001 From: Clemens Schmid Date: Thu, 27 Aug 2026 16:13:18 +0200 Subject: [PATCH 2/2] add news file --- news/rwp-tol-refine.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/rwp-tol-refine.rst diff --git a/news/rwp-tol-refine.rst b/news/rwp-tol-refine.rst new file mode 100644 index 0000000..bd9e98a --- /dev/null +++ b/news/rwp-tol-refine.rst @@ -0,0 +1,23 @@ +**Added:** + +* Add Rwp threshold minRwpVar for lsq.Refine() + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +*