Revert "Refs #10199 use same cost function as ISAW"

This reverts commit 0cd3ae9.

Code/Mantid/Framework/Crystal/src/OptimizeCrystalPlacement.cpp

@@ -355,10 +355,6 @@ namespace Mantid
 
       fit_alg->setProperty( "MaxIterations" , 60 );
 
-      fit_alg->setProperty( "Minimizer" , "Simplex" );
-
-      fit_alg->setProperty( "CostFunction" , "Simplex" );
-
       fit_alg->setProperty( "Constraints" , Constr );
 
       fit_alg->setProperty( "InputWorkspace" , mwkspc );
@@ -384,14 +380,6 @@ namespace Mantid
         Ties +="GonRotx=0.0,GonRoty=0.0,GonRotz=0.0";
 
       }
-      else
-          {
-            if( !Ties.empty())
-               Ties +=",";
-
-            Ties +="GonRotx=0.0,GonRotz=0.0";
-
-          }
 
       if( !Ties.empty())
          fit_alg->setProperty("Ties",Ties);

Code/Mantid/Framework/Crystal/src/PeakHKLErrors.cpp

@@ -21,14 +21,12 @@
 #include "MantidKernel/Matrix.h"
 #include "MantidKernel/Quat.h"
 #include "MantidKernel/V3D.h"
-#include "MantidGeometry/Crystal/IndexingUtils.h"
 #include <cctype>
 #include <string>
 
 using namespace Mantid::DataObjects;
 using namespace Mantid::API;
 using namespace Mantid::Kernel;
-using namespace Mantid::Geometry;
 using Mantid::Geometry::CompAssembly;
 using Mantid::Geometry::IObjComponent_const_sptr;
 using Mantid::Geometry::IComponent_const_sptr;
@@ -366,7 +364,11 @@ namespace Mantid
 
       std::map<int, Mantid::Kernel::Matrix<double> > RunNum2GonMatrixMap;
       getRun2MatMap( Peaks, OptRuns,  RunNum2GonMatrixMap);
-      DblMatrix  UB = Peaks->sample().getOrientedLattice().getUB();
+      const DblMatrix & UBx = Peaks->sample().getOrientedLattice().getUB();
+
+      DblMatrix UBinv( UBx );
+      UBinv.Invert();
+      UBinv /= ( 2 * M_PI );
 
       double GonRotx =getParameter("GonRotx");
       double GonRoty =getParameter("GonRoty");
@@ -377,7 +379,6 @@ namespace Mantid
 
 
       double ChiSqTot = 0.0;
-      std::vector<V3D> q_vectors;
       for( size_t i = 0; i< nData; i+= 3 )
       {
         int peakNum = (int)( .5 + xValues[i] );
@@ -399,35 +400,27 @@ namespace Mantid
           peak.setGoniometerMatrix( GonRot*peak.getGoniometerMatrix());
         }
 
-        q_vectors.push_back( peak.getQSampleFrame());
+        V3D hkl = UBinv * peak.getQSampleFrame();
+
+
+
+        for( int k = 0; k<3; k++ )
+        {
+          double d1 = hkl[k] - floor( hkl[k] );
+          if( d1>.5 ) d1 = d1 - 1;
+          if( d1 < -.5 ) d1 = d1 + 1;
+
+          out[i+k] = d1;
+          ChiSqTot += d1*d1;
+        }
+
 
       }
-      std::vector<double> sigabc(1);// only need chisq
-      std::vector<V3D> miller_ind;
-      std::vector<V3D> indexed_qs;
-      double fit_error;
-      miller_ind.reserve( q_vectors.size() );
-      indexed_qs.reserve( q_vectors.size() );
-      double tolerance = 0.12;
-      IndexingUtils::GetIndexedPeaks( UB, q_vectors, tolerance,
-                          miller_ind, indexed_qs, fit_error );
-      ChiSqTot = IndexingUtils::Optimize_UB(UB, miller_ind,indexed_qs,out);
-
-      int num_indexed = IndexingUtils::NumberIndexed(UB, q_vectors, tolerance);
-      /*for( size_t p = 0 ; p < nData; p++ )
-      {
-          out[p] *= 0.1*static_cast<double>(num_indexed)*static_cast<double>(nData);
-          out[p] -= static_cast<double>(num_indexed)/static_cast<double>(nData);
-      }*/
-      g_log.notice() << "New UB will index " << num_indexed << " Peaks out of " << nData
-                    << " with tolerance of " << std::setprecision(3) << std::setw(5) << tolerance
-                    << "\n";
 
       g_log.debug() << "------------------------Function-----------------------------------------------"<<std::endl;
       for( size_t p = 0 ; p < nParams() ; p++ )
       {
-        g_log.debug() << parameterName(p)<<"("<<getParameter(p
-            )<<"),";
+        g_log.debug() << parameterName(p)<<"("<<getParameter(p)<<"),";
         if ((p + 1) % 6 ==0 )
           g_log.debug() << std::endl;
       }

Code/Mantid/Framework/CurveFitting/CMakeLists.txt

@@ -22,7 +22,6 @@ set ( SRC_FILES
 	src/CostFuncFitting.cpp
 	src/CostFuncLeastSquares.cpp
 	src/CostFuncRwp.cpp
-	src/CostFuncSimplex.cpp
 	src/CubicSpline.cpp
 	src/DampingMinimizer.cpp
 	src/DeltaFunction.cpp
@@ -128,7 +127,6 @@ set ( INC_FILES
 	inc/MantidCurveFitting/CostFuncFitting.h
 	inc/MantidCurveFitting/CostFuncLeastSquares.h
 	inc/MantidCurveFitting/CostFuncRwp.h
-	inc/MantidCurveFitting/CostFuncSimplex.h
 	inc/MantidCurveFitting/CubicSpline.h
 	inc/MantidCurveFitting/DampingMinimizer.h
 	inc/MantidCurveFitting/DeltaFunction.h

Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/SeqDomain.h

@@ -10,7 +10,6 @@
 #include "MantidAPI/IDomainCreator.h"
 #include "MantidCurveFitting/CostFuncLeastSquares.h"
 #include "MantidCurveFitting/CostFuncRwp.h"
-#include "MantidCurveFitting/CostFuncSimplex.h"
 
 #include <stdexcept>
 #include <vector>
@@ -66,8 +65,6 @@ class MANTID_CURVEFITTING_DLL SeqDomain: public API::FunctionDomain
   void rwpVal(const CostFuncRwp& rwp);
   /// Calculate the value, first and second derivatives of a RWP cost function
   void rwpValDerivHessian(const CostFuncRwp& rwp, bool evalFunction, bool evalDeriv, bool evalHessian);
-  virtual void simplexVal(const CostFuncSimplex& simplex);
-  virtual void simplexValDerivHessian(const CostFuncSimplex& leastSquares, bool evalFunction, bool evalDeriv, bool evalHessian);
 
   /// Create an instance of SeqDomain in one of two forms: either SeqDomain for sequential domain creation
   /// or ParDomain for parallel calculations