Update omega_scan/omega_scan_integration.py omega_scan/omega_scan_integration_NaCl.py

omega_scan/omega_scan_integration.py

@@ -40,4 +40,4 @@ for p in range(peaks.getNumberPeaks()):
                 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))
+    peak.setIntensity(height*sigma*np.sqrt(2*np.pi))
\ No newline at end of file

omega_scan/omega_scan_integration_NaCl.py

+import numpy as np
+
+LoadWANDSCD(IPTS='7776', RunNumbers='26613', OutputWorkspace='Vana_26613', Grouping='4x4')
+LoadWANDSCD(IPTS='7776', RunNumbers='26640-27944', OutputWorkspace='NaCl', Grouping='4x4')
+
+q=ConvertWANDSCDtoQ(InputWorkspace='NaCl', NormalisationWorkspace='Vana_26613', KeepTemporaryWorkspaces=True)
+FindPeaksMD(InputWorkspace='q_data', PeakDistanceThreshold=0.5, MaxPeaks=100, DensityThresholdFactor=250, CalculateGoniometerForCW=True, Wavelength=1.488, OutputWorkspace='peaks')
+
+FindUBUsingLatticeParameters(PeaksWorkspace='peaks', a=5.6418, b=5.6418, c=5.6418, alpha=90, beta=90, gamma=90)
+IndexPeaks(PeaksWorkspace='peaks')
+
+# Normalise
+ReplicateMD(ShapeWorkspace='NaCl', DataWorkspace='Vana_26613', OutputWorkspace='Vana_26613')
+DivideMD(LHSWorkspace='NaCl', RHSWorkspace='Vana_26613', OutputWorkspace='NaCl')
+
+peaks = mtd['peaks']
+
+dx = dy = 20
+
+lines = []
+
+# Integrate each peak to get a line
+for p in range(peaks.getNumberPeaks()):
+    peak = peaks.getPeak(p)
+    g = peak.getGoniometerMatrix()
+    detID = peak.getDetectorID()
+    x=detID//(4*4*128)-1
+    y=detID%(4*128)//4-1
+    print(detID, peak.getQSampleFrame(), np.mod(np.arctan(g[0,2]/g[0,0])*180/np.pi,-180), x, y)
+    line = IntegrateMDHistoWorkspace('NaCl',
+                                     P1Bin='{},{}'.format(y-dy, y+dy),
+                                     P2Bin='{},{}'.format(x-dx, x+dx))
+    lines.append(line.getSignalArray().flatten())
+    
+lines = np.array(lines)
+lines = CreateWorkspace(DataY=lines,DataX=range(len(lines[0])), NSpec=len(lines))
+
+s1 = np.array(mtd['NaCl'].getExperimentInfo(0).run().getProperty('s1').value)
+
+# FitPeaks with Gaussian and integrate
+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=lines,
+                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(4,1)
+    peak.setIntensity(height*sigma*np.sqrt(2*np.pi))