Refs #7432 find center of peak

mantidproject · Jul 12, 2013 · 0646b8c · 0646b8c
1 parent bc7c199
commit 0646b8c
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Showing 2 changed files with 10 additions and 10 deletions.
diff --git a/Code/Mantid/Framework/MDAlgorithms/src/IntegratePeaksMD.cpp b/Code/Mantid/Framework/MDAlgorithms/src/IntegratePeaksMD.cpp
@@ -453,14 +453,14 @@ namespace MDAlgorithms
 			throw ;
 			}
 
-			size_t half = numSteps/2;
-			double Centre = wsProfile2D->dataX(i)[half];
-			const Mantid::MantidVec& Y = wsProfile2D->readY(i);
-			double peakHeight = Y[half];
+			const Mantid::MantidVec& yValues = wsProfile2D->readY(i);
+                        MantidVec::const_iterator it = std::max_element(yValues.begin(), yValues.end());
+                        const double peakHeight = *it;
+                        const double Centre = wsProfile2D->readX(i)[it - yValues.begin()];
 			size_t iStep;
-			for (iStep=0; iStep <= half; iStep++)
+			for (iStep=0; iStep < numSteps; iStep++)
 			{
-				if(((Y[iStep]-peakHeight*0.75)*(Y[iStep+1]-peakHeight*0.75))<0.)break;
+				if(((yValues[iStep]-peakHeight*0.75)*(yValues[iStep+1]-peakHeight*0.75))<0.)break;
 			}
 			double Sigma = fabs(Centre-wsProfile2D->dataX(i)[iStep]);
 			std::string profileFunction = getProperty("ProfileFunction");
@@ -486,8 +486,8 @@ namespace MDAlgorithms
 				fit_alg->setProperty("WorkspaceIndex", i);
 				/*if (profileFunction.compare("ConvolutionExpGaussian") == 0)
 				{
-			        fit_alg->setProperty("StartX", Centre - 4.0 * Sigma);
-			        fit_alg->setProperty("EndX", Centre + 4.0 * Sigma);
+			        fit_alg->setProperty("StartX", Centre - 5.0 * Sigma);
+			        fit_alg->setProperty("EndX", Centre + 5.0 * Sigma);
 				}*/
 				fit_alg->setProperty("CreateOutput", true);
 				fit_alg->setProperty("Output", plot_str.str());

diff --git a/Code/Mantid/Framework/MDAlgorithms/test/IntegratePeaksMDTest.h b/Code/Mantid/Framework/MDAlgorithms/test/IntegratePeaksMDTest.h
@@ -144,8 +144,8 @@ class IntegratePeaksMDTest : public CxxTest::TestSuite
     TS_ASSERT_DELTA( peakWS0->getPeak(0).getIntensity(), 1000.0, 1e-2);
 
     // Error is also calculated
-    /*TS_ASSERT_DELTA( peakWS0->getPeak(0).getSigmaIntensity(), sqrt(1000.0), 1e-2);
-    fnct = "ConvolutionExpGaussian";
+    TS_ASSERT_DELTA( peakWS0->getPeak(0).getSigmaIntensity(), sqrt(1000.0), 1e-2);
+    /*fnct = "ConvolutionExpGaussian";
     doRun(0.1,0.0,"IntegratePeaksMDTest_peaks",0.0,true,true,fnct);
 
     TS_ASSERT_DELTA( peakWS0->getPeak(0).getIntensity(), 2.0, 1e-2);