From 80544917d0c9a0233a9443804e1a7a3c15e44c56 Mon Sep 17 00:00:00 2001
From: Michael Wedel <michael.wedel@psi.ch>
Date: Thu, 31 Jul 2014 10:58:03 +0200
Subject: [PATCH] Refs #9782. Comparison capability on AutoDiffTestAlg

Roman's changes to make a comparison possible between numerical and auto diff.
---
 .../inc/MantidCurveFitting/AutoDiffTestAlg.h  |  4 +-
 .../CurveFitting/src/AutoDiffTestAlg.cpp      | 38 +++++++++++++++++--
 2 files changed, 38 insertions(+), 4 deletions(-)

diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/AutoDiffTestAlg.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/AutoDiffTestAlg.h
index 8273c3098d85..29361fb5f562 100644
--- a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/AutoDiffTestAlg.h
+++ b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/AutoDiffTestAlg.h
@@ -46,6 +46,8 @@ namespace CurveFitting
     void init();
     void exec();
 
+    std::string m_derType;
+
 
   };
 
@@ -53,4 +55,4 @@ namespace CurveFitting
 } // namespace CurveFitting
 } // namespace Mantid
 
-#endif  /* MANTID_CURVEFITTING_AUTODIFFTESTALG_H_ */
\ No newline at end of file
+#endif  /* MANTID_CURVEFITTING_AUTODIFFTESTALG_H_ */
diff --git a/Code/Mantid/Framework/CurveFitting/src/AutoDiffTestAlg.cpp b/Code/Mantid/Framework/CurveFitting/src/AutoDiffTestAlg.cpp
index 9108c6e29760..1a3733850e3b 100644
--- a/Code/Mantid/Framework/CurveFitting/src/AutoDiffTestAlg.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/AutoDiffTestAlg.cpp
@@ -1,8 +1,10 @@
 #include "MantidCurveFitting/AutoDiffTestAlg.h"
-#include "MantidCurveFitting/Gaussian.h"
+#include "MantidCurveFitting/GaussianNumDiff.h"
 
 #include "MantidCurveFitting/GaussianAutoDiff.h"
 #include "MantidAPI/CompositeFunction.h"
+#include "MantidKernel/Timer.h"
+#include "MantidKernel/Logger.h"
 
 namespace Mantid
 {
@@ -53,15 +55,42 @@ void AutoDiffTestAlg::init()
     declareProperty(new WorkspaceProperty<MatrixWorkspace>("InputWorkspace","",Direction::Input), "Data with 20 gaussian peaks.");
     declareProperty(new WorkspaceProperty<ITableWorkspace>("OutputWorkspace","",Direction::Output), "Data with 20 gaussian peaks.");
     declareProperty(new WorkspaceProperty<MatrixWorkspace>("OutputWorkspacePlot","",Direction::Output), "Data with 20 gaussian peaks.");
+    declareProperty("DerivativeType","adept","How to calculate derivatives.");
 
 }
 
+//----------------------------------------------------------------------------------------------
+namespace
+{
+
+  // Logger
+  Kernel::Logger g_log("AutoDiffTestAlg");
+
+  IFunction_sptr getFunction(const std::string& type)
+  {
+    if ( type == "adept" )
+    {
+      return IFunction_sptr(new GaussianAutoDiff);
+    }
+    /*
+    API::CompositeFunction_sptr comp(new API::CompositeFunction);
+    auto gauss = IFunction_sptr(new GaussianNumDiff);
+    gauss->initialize();
+    comp->addFunction( gauss );
+    comp->setAttributeValue("NumDeriv",true);
+    return comp;
+    */
+    return IFunction_sptr(new GaussianNumDiff);
+  }
+}
+
 //----------------------------------------------------------------------------------------------
 /** Execute the algorithm.
    */
 void AutoDiffTestAlg::exec()
 {
     MatrixWorkspace_sptr fitData = getProperty("InputWorkspace");
+    m_derType = getPropertyValue("DerivativeType");
 
     // reference positions
     std::vector<double> peakPos;
@@ -130,11 +159,10 @@ void AutoDiffTestAlg::exec()
     sigma.push_back(12.065185190743160);
     sigma.push_back(5.657079363007425);
 
-
     // make composite function
     CompositeFunction_sptr bigFunction(new CompositeFunction);
     for(size_t i = 0; i < 20; ++i) {
-        IFunction_sptr g(new GaussianAutoDiff);
+        IFunction_sptr g = getFunction(m_derType);
         g->initialize();
         g->setParameter(0, peakHeight[i] * 1.1);
         g->setParameter(2, sigma[i] * 1.15);
@@ -145,6 +173,8 @@ void AutoDiffTestAlg::exec()
         bigFunction->addFunction(g);
     }
 
+    Kernel::Timer timer;
+
     IAlgorithm_sptr fitAlgorithm = createChildAlgorithm("Fit", -1, -1, true);
     fitAlgorithm->setProperty("CreateOutput", true);
     fitAlgorithm->setProperty("Output", "FitPeaks1D");
@@ -155,6 +185,8 @@ void AutoDiffTestAlg::exec()
 
     fitAlgorithm->execute();
 
+    g_log.warning() << "Fit took " << timer.elapsed() << " seconds to complete" << std::endl;
+
     ITableWorkspace_sptr t = fitAlgorithm->getProperty("OutputParameters");
     MatrixWorkspace_sptr mw = fitAlgorithm->getProperty("OutputWorkspace");