Add methods to find consistent UBs and optimise goniometer axes and angles in ISIS single-crystal classes

[RichardWaiteSTFC]

Description of work

This PR adds 2 features:

• Add method to find consistent UBs given a reference workspace
• Add method to optimise the goniometer axes and angles given a sequence of workspaces at different goniometer angle with consistent UBs

Fixes #35713 - albeit with different solution (doesn't change FindGoniometerFromUB algorithm)
Fixes #36907

Further detail of work

To test:

(1) To test making a set of consistent UBs

from mantid.simpleapi import *
import numpy as np
from Diffraction.single_crystal.sxd import SXD

sxd = SXD(detcal_path="SXD34330_peaks_detcal.xml")

omega = [-45.0, 10.0, 10.0]
chi = [-38.0, -38.0, 0.0]
runs = list(range(34363,34366))

pk_ws_list = []
for irun, run in enumerate(runs):
    ws = sxd.load_run(run)
    SetGoniometer(Workspace=ws, Axis0=str(omega[irun])+',0,1,0,1',Axis1=str(chi[irun]) + ',1,0,0,-1')
    peaks_ws = sxd.find_sx_peaks(ws, PeakFindingStrategy="IOverSigma", NCols=7, NRows=7, NFWHM=6, ThresholdIoverSigma=15)
    sxd.remove_peaks_on_detector_edge(peaks_ws, 1)
    # set goniometer on peaks workspace for later use
    SetGoniometer(Workspace=peaks_ws, Axis0=str(omega[irun])+',0,1,0,1',Axis1=str(chi[irun]) + ',1,0,0,-1')
    pk_ws_list.append(peaks_ws)              
                  
# optimise set of consistent UBs independently (could also use FindGlobalBMatrix)
iref = len(omega) - 1 # use last workspace
FindUBUsingFFT(PeaksWorkspace=pk_ws_list[iref], MinD=1, MaxD=20, DegreesPerStep=0.5)
for irun, peaks in enumerate(pk_ws_list):
    sxd.find_consistent_ub(pk_ws_list[iref], peaks, hkl_tol=0.15)
    predicted_peaks = PredictPeaks(InputWorkspace=peaks, WavelengthMin=0.3, MinDSpacing=1, ReflectionCondition='Primitive', 
                                   OutputWorkspace=peaks + '_indep_predicted', EnableLogging=False)
    print("ub of ", peaks)
    print(np.round(predicted_peaks.sample().getOrientedLattice().getUB(),3))  # should be very similar but not quite the same
    

The UBs should be very similar but maybe the 2nd or 3rd decimal point will be different.

(2) Optimise the goniometer axis and angles

axes, angles = SXD.optimize_goniometer_axis(pk_ws_list, iaxis=1, euler_axes="yz", fix_angles=False)

print("axes = ", np.round(axes,2))
# axes =  [[ 0.    1.    0.  ]
#          [-1.    0.   -0.04]]

print("angles = ", np.round(angles,2))
# angles =  [[-45.   -40.41]
#            [ 10.   -40.56]
#            [ 10.     0.76]]

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[github-actions]

👋 Hi, @RichardWaiteSTFC,

Conflicts have been detected against the base branch. Please rebase your branch against the base branch.

[MohamedAlmaki]

LGTM, I tried the script and it works as expected. Also, the good looks code to me.

Could you just resolve the merge conflict and then I will approve

[MohamedAlmaki]

LGTM