TobyFitResolutionModel: Setting any of the resolution parameters has no effect

[Martyn Gigg]

Demonstrated by this script.

from mantid.simpleapi import *
import math
import sys

#=================== helper functions ===============================

def create_cuboid_xml(xlength,ylength,zlength):
    xml = """<cuboid id="sample0">
<left-front-bottom-point x="%(xpt)f" y="-%(ypt)f" z="-%(zpt)f"  />
<left-front-top-point  x="%(xpt)f" y="-%(ypt)f" z="%(zpt)f"  />
<left-back-bottom-point  x="-%(xpt)f" y="-%(ypt)f" z="-%(zpt)f"  />
<right-front-bottom-point  x="%(xpt)f" y="%(ypt)f" z="-%(zpt)f"  />
</cuboid>
<algebra val="sample0" />
"""
    return xml % {"xpt": xlength/2.0,"ypt":ylength/2.0,"zpt":zlength/2.0}
 
def plot_slice(in_ws, out_ws):
        BinMD(InputWorkspace=in_ws, OutputWorkspace=out_ws,
                AlignedDim0='[H,0,0], -12.000000, 9.000000, 100',
                AlignedDim1='[0,K,0], -6.000000, 7.000000, 100',
                AlignedDim2='[0,0,L], 0.000000, 6.000000, 1',
                AlignedDim3='DeltaE, 100.000000, 150.000000, 1')
        plotSlice(out_ws,colormax=180,normalization=0)

#============================================================

ei = 300.
bins = [-30,3,279]
temperature = 6.
chopper_speed = 600.
 
# Oriented lattice & goniometer.
alatt = 5.57
blatt = 5.51
clatt = 12.298
uvec = [9.700000e-03,9.800000e-03,9.996000e-01]
vvec = [9.992000e-01,-3.460000e-02,-4.580000e-02]

omega = 0.0
alpha = 0.0
beta = 0.0
gamma = 0.0
 
# sample dimensions
sx = 0.05 # Perp
sy = 0.025 # Up direction
sz = 0.04 # Beam direction
 
# Crystal mosaic
eta_sig = 4
 
 
## 
## A fake data set for simulation purposes.
##
w1 = CreateSimulationWorkspace(Instrument='MERLIN',BinParams=bins,UnitX='DeltaE')
 
#Use Iliad processed workspace for simulation

##
## Required log entries, can be taken from real ones by placing an instrument parameter of the same
## name pointing to the log name
##
AddSampleLog(Workspace='w1', LogName='Ei',LogText=str(ei), LogType="Number")
AddSampleLog(Workspace='w1', LogName='temperature_log',LogText=str(temperature), LogType="Number")
AddSampleLog(Workspace='w1', LogName='chopper_speed_log',LogText=str(chopper_speed), LogType="Number")
AddSampleLog(Workspace='w1', LogName='eta_sigma',LogText=str(eta_sig), LogType="Number")
 
##
## Sample shape
##
CreateSampleShape(InputWorkspace='w1', ShapeXML=create_cuboid_xml(sx,sy,sz))
 
##
## Chopper & Moderator models. 
##
CreateModeratorModel(Workspace='w1',ModelType='IkedaCarpenterModerator',
                     Parameters="TiltAngle=32,TauF=2.7,TauS=0,R=0")
CreateChopperModel(Workspace='w1',ModelType='FermiChopperModel',
                   Parameters="AngularVelocity=chopper_speed_log,ChopperRadius=0.049,SlitThickness=0.0023,SlitRadius=1.3,Ei=Ei,JitterSigma=0.0")
 
##
## UB matrix
##
SetUB(Workspace='w1',a=alatt,b=blatt,c=clatt,u=uvec,v=vvec)
 
##
## Sample rotation. Simulate 1 run at zero degrees psi
##

psi = 0.0
AddSampleLog(Workspace='w1',LogName='psi',LogText=str(psi),LogType='Number')
SetGoniometer(Workspace='w1',Axis0="psi,0,1,0,1")

# Create the MD workspace
qscale = 'Q in A^-1'
sr122_md = ConvertToMD(InputWorkspace='w1', QDimensions="Q3D", QConversionScales=qscale,SplitInto=[3], SplitThreshold=100,
                      MinValues="-15,-15,-15,-30", MaxValues="25,25,25,279",OverwriteExisting=True)
 
#Modified version of the simulation, with greater control of which contributions to the resolution model we have:
resol_model = "TobyFitResolutionModel"
fg_model = "Strontium122"                                                                 
                                                  
fg_parameters = "Seff=0.7,J1a=38.7,J1b=-5,J2=27.3,SJc=10,GammaSlope=0.08,MultEps=0,TwinType=0"
xsec_model = "Strontium122"

res_parameters = "MCLoopMin=10,MCLoopMax=10,MCType=3"

parameters = res_parameters +  "," + fg_parameters
simulated_full = SimulateResolutionConvolvedModel(InputWorkspace="sr122_md",
                                                  ResolutionFunction=resol_model,
                                                  ForegroundModel=xsec_model,
                                                  Parameters=parameters)

BinMD(InputWorkspace="simulated_full", OutputWorkspace="simulated_full_cut",
                AlignedDim0='[H,0,0], 1, 1.3, 1',
                AlignedDim1='[0,K,0], -1, 1, 41',
                AlignedDim2='[0,0,L], -100, 100, 1',
                AlignedDim3='DeltaE, 65, 75.000000, 1')


# Sequentially work through the invidiual contributions to the resolution:
res_parameters = "MCLoopMin=10,MCLoopMax=10,MCType=3,Moderator=0" 
parameters = res_parameters +  "," + fg_parameters
simulated_moderator = SimulateResolutionConvolvedModel(InputWorkspace="sr122_md",
                                                       ResolutionFunction=resol_model,
                                                       ForegroundModel=xsec_model,
                                                       Parameters=parameters)
BinMD(InputWorkspace="simulated_moderator", OutputWorkspace="simulated_moderator_cut",
                AlignedDim0='[H,0,0], 1, 1.3, 1',
                AlignedDim1='[0,K,0], -1, 1, 41',
                AlignedDim2='[0,0,L], -100, 100, 1',
                AlignedDim3='DeltaE, 65, 75.000000, 1')

mt_full_table=QueryMDWorkspace('simulated_full_cut')
mt_full_sim=ConvertTableToMatrixWorkspace('mt_full_table',ColumnX='[0,K,0]/A^-1',ColumnY='Signal/none')

mt_mod_table=QueryMDWorkspace('simulated_moderator_cut')
mt_mod_sim=ConvertTableToMatrixWorkspace('mt_mod_table',ColumnX='[0,K,0]/A^-1',ColumnY='Signal/none')

The signal values in the output tables should be different but they are currently identical.

[Martyn Gigg]

Fix bug in setting resolution attributes in TobyFit model.

The Y-vector dependent attributes were being ignored because the YVector objects hadn't yet been created when the attributes were set by the fitting framework. Refs #7232

Changeset: af7467e37e3303adda1b918939d8cda9a0643438

[Martyn Gigg]

Branch: bugfix/7232_tobyfit_resolution_attrs

Tester: The above script should still execute but the output should now be different.

[Martyn Gigg]

Fix compilation of TobyFitYVector test. Refs #7232

Changeset: 5a21f20853dbe70f4ac7debe2c70c1a75c166fec

[Stuart Campbell]

This ticket has been transferred to github issue ​8078