def Find_UB_Latt(rnum, a, b, c, alpha, beta, gamma, Tolerance, Centering, CellType):
mantid.FindUBUsingLatticeParameters('WISH000' + str(rnum) + '_find_peaks', a=a, b=b, c=c, alpha=alpha, beta=beta,
gamma=gamma)
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(PeaksWorkspace='WISH000' + str(rnum) + '_find_peaks', Apply=True,
CellType=CellType,
Tolerance=Tolerance)
SplitThreshold=150)
# Find peaks
PeaksLattice = mantid.FindPeaksMD(InputWorkspace=LabQ, MaxPeaks=100)
# 3d integration to centroid peaks
PeaksLattice = mantid.CentroidPeaksMD(InputWorkspace=LabQ,
PeakRadius=0.12,
PeaksWorkspace=PeaksLattice)
# Find the UB matrix using the peaks and known lattice parameters
mantid.FindUBUsingLatticeParameters(PeaksWorkspace=PeaksLattice,
a=10.3522,
b=6.0768,
c=4.7276,
alpha=90,
beta=90,
gamma=90,
NumInitial=20,
Tolerance=0.12)
# And index to HKL
mantid.IndexPeaks(PeaksWorkspace=PeaksLattice, Tolerance=0.12)
# Integrate peaks in Q space using spheres
PeaksLattice_Integrated = mantid.IntegratePeaksMD(InputWorkspace=LabQ,
PeakRadius=0.12,
BackgroundOuterRadius=0.18,
BackgroundInnerRadius=0.15,
PeaksWorkspace=PeaksLattice)
# 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')
if use_Niggli_lat_par:
mantid.FindUBUsingLatticeParameters(PeaksWorkspace=peaks_qLab,
a=3.9882,
b=3.9882,
c=3.9882,
alpha=60,
beta=60,
gamma=60,
NumInitial=25,