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Add Rwp threshold minRwpVar for lsq.Refine() #113

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Add Rwp threshold minRwpVar for lsq.Refine() #113

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ba227d2
Add Rwp threshold minRwpVar for lsq.Refine()
clemisch Aug 27, 2026
27c94b4
add news file
clemisch Aug 27, 2026
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23 changes: 23 additions & 0 deletions news/rwp-tol-refine.rst
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
**Added:**

* Add Rwp threshold minRwpVar for lsq.Refine()

**Changed:**

* <news item>

**Deprecated:**

* <news item>

**Removed:**

* <news item>

**Fixed:**

* <news item>

**Security:**

* <news item>
14 changes: 9 additions & 5 deletions src/extensions/lsq_ext.cpp
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Expand Up @@ -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<RefinablePar*> vnewpar;
std::list<const RefParType*> 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)
Expand Down Expand Up @@ -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)
Expand Down
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