Checkpointing work. Refs #7653.

mantidproject · Aug 21, 2013 · 4b9e26c · 4b9e26c
1 parent ad7a75f
commit 4b9e26c
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Showing 2 changed files with 71 additions and 11 deletions.
diff --git a/Code/Mantid/Framework/CurveFitting/src/NeutronBk2BkExpConvPVoigt.cpp b/Code/Mantid/Framework/CurveFitting/src/NeutronBk2BkExpConvPVoigt.cpp
@@ -220,7 +220,7 @@ namespace CurveFitting
     double gam1 = getParameter(12);
     double gam2 = getParameter(13);
 
-    double latticeconstant = getParameter(14);
+    double latticeconstant = getParameter(LATTICEINDEX);
 
     double dh, tof_h, eta, alpha, beta, H, sigma2, gamma, N;
 

diff --git a/Code/Mantid/Framework/CurveFitting/test/NeutronBk2BkExpConvPVoigtTest.h b/Code/Mantid/Framework/CurveFitting/test/NeutronBk2BkExpConvPVoigtTest.h
@@ -22,24 +22,85 @@ class NeutronBk2BkExpConvPVoigtTest : public CxxTest::TestSuite
   void test_accessParameter()
   {
     NeutronBk2BkExpConvPVoigt func;
-    func.setParameter("A", 1.0);
-    double a = func.getParameter("A");
-    TS_ASSERT_EQUALS(a, 1.0);
+    func.setParameter("Dtt1", 1.0);
+    double dtt1 = func.getParameter("Dtt1");
+    TS_ASSERT_EQUALS(dtt1, 1.0);
 
-    // Blabla
+    func.setParameter("Dtt2", 2.0);
+    double dtt2 = func.getParameter("Dtt2");
+    TS_ASSERT_EQUALS(dtt2, 2.0);
+
+    TS_ASSERT_THROWS_ANYTHING(func.setParameter("Fake", 0.0));
+
+    return;
   }
 
   //----------------------------------------------------------------------------------------------
-  /** Calculate peak positions
+  /** Calculate peak positions: data is from Fullprof's sample: arg_si
     */
   void test_calculatePeakPositions()
   {
     NeutronBk2BkExpConvPVoigt func;
 
-    func.setParameter("Dtt1", 0.0);
-    func.setParameter("Dtt2", 0.0);
-    func.setParameter("Zero", 0.0);
-    func.setParameter("LatticeConstant", 0.0);
+    func.setParameter("Dtt1", 7476.910);
+    func.setParameter("Dtt2", -1.540);
+    func.setParameter("Zero", -9.227);
+    func.setParameter("LatticeConstant", 5.431363); // Silicon
+
+    // (1,1,1)
+    func.setMillerIndex(1, 1, 1);
+    func.calculateParameters(false);
+    double tofh1 = func.centre();
+    TS_ASSERT_DELTA(tofh1, 23421.7207, 0.01);
+
+    // (2, 2, 0)
+    func.setMillerIndex(2, 2, 0);
+    func.calculateParameters(false);
+    double tofh2 = func.centre();
+    TS_ASSERT_DELTA(tofh2, 14342.8350, 0.01);
+
+    // (3,1,1)
+    func.setMillerIndex(3, 1, 1);
+    func.calculateParameters(false);
+    double tofh3 = func.centre();
+    TS_ASSERT_DELTA(tofh3, 12230.9648, 0.01);
+
+    // (2, 2, 2)
+    func.setMillerIndex(2, 2, 2);
+    func.calculateParameters(false);
+    double tofh4 = func.centre();
+    TS_ASSERT_DELTA(tofh4, 11710.0332, 0.01);
+
+  }
+  /* From arg_si.prf
+  11710.0332	0	(  2  2  2)	  0  1
+  12230.9648	0	(  3  1  1)	  0  1
+  14342.8350	0	(  2  2  0)	  0  1
+  23421.7207    0	(  1  1  1)	  0  1
+    */
+
+  //----------------------------------------------------------------------------------------------
+  /** Calculate peak positions: data is from Fullprof's sample: arg_si
+    */
+  void test_calculatePeakShape()
+  {
+    NeutronBk2BkExpConvPVoigt func;
+
+    func.setParameter("Dtt1", 7476.910);
+    func.setParameter("Dtt2", -1.540);
+    func.setParameter("Zero", -9.227);
+    func.setParameter("LatticeConstant", 5.431363); // Silicon
+
+    func.setParameter("Alph0", 0.000000);
+    func.setParameter("Alph1", 0.597100);
+    func.setParameter("Beta0", 0.042210);
+    func.setParameter("Beta1", 0.009460);
+    func.setParameter("Sig0", 3.032);
+    func.setParameter("Sig1", 33.027);
+    func.setParameter("Sig2", 0.000);
+    func.setParameter("Gam0", 0.000);
+    func.setParameter("Gam0", 2.604);
+    func.setParameter("Gam0", 0.000);
 
     func.setMillerIndex(1, 1, 0);
     func.calculateParameters(false);
@@ -48,7 +109,6 @@ class NeutronBk2BkExpConvPVoigtTest : public CxxTest::TestSuite
 
   }
 
-
 };