Update optimizecelltype.py

optimizecelltype.py

@@ -3,13 +3,19 @@ from mantid.simpleapi import *
 import matplotlib.pyplot as plt
 import numpy as np
 
+#LoadWANDSCD(IPTS='7776', RunNumbers='26640-27944', Grouping='4x4', OutputWorkspace='data')
 LoadMD('HB2C_WANDSCD_data.nxs', OutputWorkspace='data')
 SetGoniometer('data', Axis0='s1,0,1,0,1', Average=False)
 Q = ConvertHFIRSCDtoMDE(InputWorkspace='data', Wavelength=1.488)
 peaks = FindPeaksMD(InputWorkspace=Q, PeakDistanceThreshold=2.2, CalculateGoniometerForCW=True, Wavelength=1.488)
 FindUBUsingLatticeParameters(peaks,a=5.6,b=5.6,c=5.6,alpha=90,beta=90,gamma=90)
 IndexPeaks(peaks)
+TransformHKL(peaks, HKLTransform='0,1,0,0,0,1,1,0,0')
+print("Starting", peaks.sample().getOrientedLattice())
 
-OptimizeLatticeForCellType(peaks,CellType='Cubic')
-OptimizeLatticeForCellType(peaks,CellType='Tetragonal')
 OptimizeLatticeForCellType(peaks,CellType='Orthorhombic')
+print("Orthorhombic", peaks.sample().getOrientedLattice())
+OptimizeLatticeForCellType(peaks,CellType='Tetragonal')
+print("Tetragonal", peaks.sample().getOrientedLattice())
+OptimizeLatticeForCellType(peaks,CellType='Cubic')
+print("Cubic", peaks.sample().getOrientedLattice())