Update omega_scan/omega_scan_integration.py

omega_scan/omega_scan_integration.py

@@ -21,3 +21,23 @@ for p in range(peaks.getNumberPeaks()):
     
 lines = np.array(lines)
 output = CreateWorkspace(DataY=lines,DataX=range(len(lines[0])), NSpec=len(lines))
+
+s1 = np.array(mtd['NaCl'].getExperimentInfo(0).run().getProperty('s1').value)
+# FitPeak
+for p in range(peaks.getNumberPeaks()):
+    peak = peaks.getPeak(p)
+    g = peak.getGoniometerMatrix()
+    s1_index = np.searchsorted(s1, np.mod(np.arctan(g[0,2]/g[0,0])*180/np.pi,-180))
+    FitPeak(InputWorkspace=output,
+                OutputWorkspace='peak_{}'.format(p),
+                ParameterTableWorkspace='param_{}'.format(p),
+                WorkspaceIndex=p,
+                PeakFunctionType='Gaussian (Height, PeakCentre, Sigma)',
+                PeakParameterValues='30000,{},10'.format(s1_index),
+                BackgroundType='Flat (A0)',
+                BackgroundParameterValues='200',
+                FitWindow='{},{}'.format(s1_index-20, s1_index+20),
+                PeakRange='{},{}'.format(s1_index-10, s1_index+10))
+    height = mtd['param_{}'.format(p)].cell(2,1)
+    sigma = mtd['param_{}'.format(p)].cell(3,1)
+    peak.setIntensity(height*sigma*np.sqrt(2*np.pi))
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