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)
# 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,
beta=60,
gamma=60,
NumInitial=25,
Tolerance=0.12)
print('\nNiggli cell found from FindUBUsingLatticeParameters:')
reportUnitCell(peaks_qLab)
mantid.IndexPeaks(PeaksWorkspace=peaks_qLab, Tolerance=0.12, RoundHKLs=1)
if use_fft or use_Niggli_lat_par:
mantid.ShowPossibleCells(PeaksWorkspace=peaks_qLab, MaxScalarError='0.5')
mantid.SelectCellOfType(PeaksWorkspace=peaks_qLab,
CellType='Cubic',
Centering='F',
Apply=True)
peaks_qLab_Integrated = mantid.IntegratePeaksMD(InputWorkspace=QLab,
PeaksWorkspace=peaks_qLab,
PeakRadius=0.2,
BackgroundInnerRadius=0.3,
BackgroundOuterRadius=0.4)
binned = mantid.BinMD(InputWorkspace=QLab,
AlignedDim0='Q_lab_x,-15,15,200',
AlignedDim1='Q_lab_y,-15,15,200',
AlignedDim2='Q_lab_z,-15,15,200')
print('The final result is:')
reportUnitCell(peaks_qLab)