Update unit test to PDFFourierTransfer. Refs #3254.

Code/Mantid/Framework/Algorithms/src/PDFFT.cpp

@@ -209,6 +209,15 @@ void PDFFT::exec() {
 	return;
 }
 
+
+/**
+ *  Fourier transform to a specific r value in G(r)
+ *  @param r:: atomic distance vlaue
+ *  @param egr: error of G(r)
+ *  @param qmin: mininum value of Q
+ *  @param qmax: maximum value of Q
+ *  @param sofq: true if input is S(Q), false if input is S(Q)-1
+ */
 double PDFFT::CalculateGrFromD(double r, double& egr, double qmin, double qmax, bool sofq) {
 
 	double gr = 0;

Code/Mantid/Framework/Algorithms/test/PDFFTTest.h

@@ -4,12 +4,21 @@
 #include <cxxtest/TestSuite.h>
 #include "MantidKernel/Timer.h"
 #include "MantidKernel/System.h"
+#include "MantidKernel/UnitFactory.h"
+#include "MantidDataObjects/Workspace2D.h"
+#include "MantidAPI/MatrixWorkspace.h"
+#include "MantidAPI/FrameworkManager.h"
+#include "MantidAPI/WorkspaceFactory.h"
+#include "MantidAPI/AnalysisDataService.h"
+#include "MantidAPI/IAlgorithm.h"
 #include <iostream>
 #include <iomanip>
 
 #include "MantidAlgorithms/PDFFT.h"
 
 using namespace Mantid::Algorithms;
+using namespace Mantid::Kernel;
+using namespace Mantid;
 
 class PDFFTTest : public CxxTest::TestSuite
 {
@@ -23,8 +32,84 @@ public:
     TS_ASSERT( alg.isInitialized() )
   }
   
-  void test_Something()
+  void test_Execute()
   {
+
+    API::Workspace_sptr ws = createWS(20, 0.1, "TestInput1", "MomentumTransfer");
+
+    PDFFT pdfft;
+    pdfft.initialize();
+    pdfft.setProperty("InputWorkspace", ws);
+    pdfft.setProperty("OutputWorkspace", "PDFGofR");
+    pdfft.setProperty("InputSofQType", "S(Q)");
+    pdfft.setProperty("RMax", 20.0);
+    pdfft.setProperty("DeltaR", 0.01);
+    pdfft.setProperty("Qmin", 0.0);
+    pdfft.setProperty("Qmax", 30.0);
+    pdfft.setProperty("PDFType", "G(r)=4pi*r[rho(r)-rho_0]");
+
+    pdfft.execute();
+
+    TS_ASSERT(pdfft.isExecuted());
+
+  }
+
+  void test_CheckResult(){
+
+    API::Workspace_sptr ws = createWS(20, 0.1, "TestInput2", "MomentumTransfer");
+
+    // 1. Run PDFFT
+    API::IAlgorithm* pdfft = Mantid::API::FrameworkManager::Instance().createAlgorithm("PDFFourierTransform");
+
+    pdfft->initialize();
+    pdfft->setProperty("InputWorkspace", ws);
+    pdfft->setProperty("OutputWorkspace", "PDFGofR");
+    pdfft->setProperty("InputSofQType", "S(Q)");
+    pdfft->setProperty("RMax", 20.0);
+    pdfft->setProperty("DeltaR", 0.01);
+    pdfft->setProperty("Qmin", 0.0);
+    pdfft->setProperty("Qmax", 30.0);
+    pdfft->setProperty("PDFType", "G(r)=4pi*r[rho(r)-rho_0]");
+
+    pdfft->execute();
+
+    DataObjects::Workspace2D_sptr pdfws = boost::dynamic_pointer_cast<DataObjects::Workspace2D>(API::AnalysisDataService::Instance().retrieve("PDFGofR"));
+    MantidVec& R = pdfws->dataX(0);
+    MantidVec& GofR = pdfws->dataY(0);
+
+    TS_ASSERT_DELTA(R[0], 0.01, 0.0001);
+    TS_ASSERT_DELTA(R[249], 2.5, 0.0001);
+    TS_ASSERT_DELTA(GofR[0], 0.022981, 0.0001);
+    TS_ASSERT_DELTA(GofR[249], -0.616449, 0.0001);
+
+  }
+
+private:
+  /**
+   * Create Workspacespace from 0 to N*dx
+   */
+  Mantid::API::MatrixWorkspace_sptr createWS(size_t n, double dx, const std::string& name, const std::string unitlabel)
+  {
+
+    Mantid::API::FrameworkManager::Instance();
+    Mantid::DataObjects::Workspace2D_sptr ws = boost::dynamic_pointer_cast<Mantid::DataObjects::Workspace2D>
+      (Mantid::API::WorkspaceFactory::Instance().create("Workspace2D",1, n, n));
+
+    Mantid::MantidVec& X = ws->dataX(0);
+    Mantid::MantidVec& Y = ws->dataY(0);
+    Mantid::MantidVec& E = ws->dataE(0);
+
+    for (size_t i = 0; i < n; i ++){
+      X[i] = double(i)*dx;
+      Y[i] = X[i]+1.0;
+      E[i] = sqrt(fabs(X[i]));
+    }
+
+    ws->getAxis(0)->unit() = Mantid::Kernel::UnitFactory::Instance().create(unitlabel);
+
+    Mantid::API::AnalysisDataService::Instance().add(name, ws);
+
+    return ws;
   }