Checkpointing work (1113). Refs #7653.

mantidproject · Sep 6, 2013 · 830ec7b · 830ec7b
1 parent b5e6349
commit 830ec7b
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Showing 2 changed files with 29 additions and 14 deletions.
diff --git a/Code/Mantid/Framework/CurveFitting/src/NeutronBk2BkExpConvPVoigt.cpp b/Code/Mantid/Framework/CurveFitting/src/NeutronBk2BkExpConvPVoigt.cpp
@@ -495,9 +495,9 @@ namespace CurveFitting
  *  This is the core component to calcualte peak profile
  */
   double NeutronBk2BkExpConvPVoigt::calOmega(const double x, const double eta, const double N,
-                                                    const double alpha, const double beta, const double H,
-                                                    const double sigma2, const double invert_sqrt2sigma,
-                                                    const bool explicitoutput) const
+                                             const double alpha, const double beta, const double H,
+                                             const double sigma2, const double invert_sqrt2sigma,
+                                             const bool explicitoutput) const
   {
     // Transform to variable u, v, y, z
     const double u = 0.5*alpha*(alpha*sigma2+2.*x);
@@ -521,20 +521,37 @@ namespace CurveFitting
 
     // Calculate Lorenzian part
     double omega2(0.);
+
+    cout << "Eta = " << eta << "; X = " << x << " N = " << N << ".\n";
+
     if (eta >= 1.0E-8)
     {
       const double SQRT_H_5 = sqrt(H)*.5;
       std::complex<double> p(alpha*x, alpha*SQRT_H_5);
       std::complex<double> q(-beta*x, beta*SQRT_H_5);
       double omega2a = imag(exp(p)*Mantid::API::E1(p));
-      double omega2b = imag(exp(q)*Mantid::API::E1(q));
+      double omega2b = imag(exp(q)*Mantid::API::E1(q)); 
       omega2 = -1.0*N*eta*(omega2a + omega2b)*TWO_OVER_PI;
+
+      cout << "Exp(p) = " << exp(p) << ", Exp(q) = " << exp(q) << ".\n";
+
+      if (omega2 != omega2)
+      {
+        cout << "Omega2 is not physical.  Omega2a = " << omega2a
+                        << ", Omega2b = " << omega2b << ", p = " << p.real() << ", " << p.imag() << ".\n";
+      }
+      else
+      {
+        cout << "X = " << x << " is OK. Omega 2 = " << omega2 << ", Omega2A = " << omega2a
+             << ", Omega2B = " << omega2b << "\n";
+      }
+
     }
     const double omega = omega1+omega2;
 
-    if (explicitoutput)
+    if (explicitoutput || omega != omega)
     {
-      if (omega <= NEG_DBL_MAX || omega >= DBL_MAX)
+      if (omega <= NEG_DBL_MAX || omega >= DBL_MAX || omega != omega)
       {
         stringstream errss;
         errss << "Find omega = " << omega << " is infinity! omega1 = " << omega1 << ", omega2 = " << omega2 << "\n";
@@ -546,7 +563,7 @@ namespace CurveFitting
       }
     }
 
-    // cout << "[DB] Final Value = " << omega << endl;
+    g_log.information() << "[DB] Final Value = " << omega << endl;
     return omega;
   }
 

diff --git a/Code/Mantid/Framework/CurveFitting/test/NeutronBk2BkExpConvPVoigtTest.h b/Code/Mantid/Framework/CurveFitting/test/NeutronBk2BkExpConvPVoigtTest.h
@@ -19,7 +19,7 @@ class NeutronBk2BkExpConvPVoigtTest : public CxxTest::TestSuite
   //----------------------------------------------------------------------------------------------
   /** Set and get parameter
     */
-  void test_accessParameter()
+  void Ptest_accessParameter()
   {
     NeutronBk2BkExpConvPVoigt func;
     func.initialize();
@@ -40,7 +40,7 @@ class NeutronBk2BkExpConvPVoigtTest : public CxxTest::TestSuite
   //----------------------------------------------------------------------------------------------
   /** Calculate peak positions: data is from Fullprof's sample: arg_si
     */
-  void test_calculatePeakPositions()
+  void Ptest_calculatePeakPositions()
   {
     // (1,1,1)
     NeutronBk2BkExpConvPVoigt func;
@@ -103,7 +103,7 @@ class NeutronBk2BkExpConvPVoigtTest : public CxxTest::TestSuite
   //----------------------------------------------------------------------------------------------
   /** Calculate peak positions: data is from Fullprof's sample: arg_si
     */
-  void TODO_test_calculatePeakShape()
+  void TODOtest_calculatePeakShape()
   {
     NeutronBk2BkExpConvPVoigt func;
     func.initialize();
@@ -137,7 +137,6 @@ class NeutronBk2BkExpConvPVoigtTest : public CxxTest::TestSuite
     double fwhm = func.fwhm();
     TS_ASSERT_DELTA(fwhm, 47.049, 0.001);
 
-    /*
     cout << "FWHM = " << fwhm << ".\n";
 
     vector<double> vecX;
@@ -153,13 +152,12 @@ class NeutronBk2BkExpConvPVoigtTest : public CxxTest::TestSuite
       cout << vecX[i] << "\t\t" << vecY[i] << "\n";
 
     TS_ASSERT_EQUALS(1, 432);
-    */
   }
 
   //----------------------------------------------------------------------------------------------
   /** Calculate peak positions: data is from Fullprof's sample: arg_si
     */
-  void test_calculateVulcanPeakPositions()
+  void Ptest_calculateVulcanPeakPositions()
   {
     // (2, 2, 0)
     NeutronBk2BkExpConvPVoigt func;
@@ -229,7 +227,7 @@ class NeutronBk2BkExpConvPVoigtTest : public CxxTest::TestSuite
   //----------------------------------------------------------------------------------------------
   /** Calculate peak positions: data is from Fullprof's sample: arg_si
     */
-  void TODO_test_calculateVulcanProfile()
+  void test_calculateVulcanProfile()
   {
     NeutronBk2BkExpConvPVoigt func;
     func.initialize();