def Find_UB_FFT(rnum, MinD, MaxD, Tolerance, Centering, CellType):
mantid.FindUBUsingFFT(PeaksWorkspace='WISH000' + str(rnum) + '_find_peaks', MinD=MinD, MaxD=MaxD,
Tolerance=Tolerance)
mantid.SelectCellOfType(PeaksWorkspace='WISH000' + str(rnum) + '_find_peaks', Centering=Centering, Apply=True,
CellType=CellType)
# OptimizeCrystalPlacement(PeaksWorkspace='WISH000'+str(rnum)+'_find_peaks', ModifiedPeaksWorkspace='WISH000'
# +str(rnum)+'_find_peaks', AdjustSampleOffsets=True)
mantid.OptimizeLatticeForCellType(PeaMinWavelengthksWorkspace='WISH000' + str(rnum) + '_find_peaks', Apply=True,
CellType=CellType, Tolerance=Tolerance)
# Save for SHELX
mantid.SaveHKL(InputWorkspace=PeaksLattice, Filename=ws_name + '.hkl')
# ------------------------------------------------------------------------------------------------------------------------------------------
# Part 2. Alternative/Advanced Processing Steps
# Find peaks again for FFT
PeaksLatticeFFT = mantid.FindPeaksMD(InputWorkspace=LabQ, MaxPeaks=100)
# 3d integration to centroid peaks
PeaksLatticeFFT = mantid.CentroidPeaksMD(InputWorkspace=LabQ,
PeakRadius=0.12,
PeaksWorkspace=PeaksLatticeFFT)
# Find the UB matrix using FFT
mantid.FindUBUsingFFT(PeaksWorkspace=PeaksLatticeFFT, MinD=3.0, MaxD=14.0)
# And index to HKL
mantid.IndexPeaks(PeaksWorkspace=PeaksLatticeFFT, Tolerance=0.12)
# Integrate peaks in Q space using spheres
PeaksLatticeFFT = mantid.IntegratePeaksMD(InputWorkspace=LabQ,
PeakRadius=0.12,
BackgroundOuterRadius=0.18,
BackgroundInnerRadius=0.15,
PeaksWorkspace=PeaksLatticeFFT)
# Save for SHELX
mantid.SaveHKL(InputWorkspace=PeaksLatticeFFT, Filename=ws_name + '.hkl')
# ------------------------------------------------------------------------------------------------------------------------------------------
# Fewer peaks index if Centroiding is used. This indicates that there may be an error in the centroiding algorithm,
# since the peaks seem to be less accurate.
#
# peaks_qLab = CentroidPeaksMD(InputWorkspace='QLab',PeaksWorkspace=peaks_qLab)
use_fft = True
use_cubic_lat_par = False
use_Niggli_lat_par = False
#
# Note: Reduced tolerance on FindUBUsingFFT will omit peaks not near the lattice. This seems to help
# find the Niggli cell correctly, with all angle 60 degrees, and all sides 3.99
#
if use_fft:
mantid.FindUBUsingFFT(PeaksWorkspace=peaks_qLab,
MinD='3',
MaxD='5',
Tolerance=0.08)
print('\nNiggli cell found from FindUBUsingFFT:')
if use_cubic_lat_par:
mantid.FindUBUsingLatticeParameters(PeaksWorkspace=peaks_qLab,
a=5.6402,
b=5.6402,
c=5.6402,
alpha=90,
beta=90,
gamma=90,
NumInitial=25,
Tolerance=0.12)
print('\nCubic cell found directly from FindUBUsingLatticeParameters')