VATES simple interface ScatterMode does not work on file-based workspaces

[Alex Buts]

Run script below and create the MD workspace (this may take a while and should be tried on a machine with not less then 8Gb of RAM)

Then load this workspace in memory (or keep the simulated one) and try to look at it using VATES simple interface, scatter mode. Usually it works fine (though I've observed some not always reproducible errors -- may be somebody else can reliably reproduce it).

Then delete this workspace and load it file-based. Scattering mode shows nothing despite giving impression that it does something.

It should show something or at least tell that it can not handle file based workspaces. The things it showing should be discussed in wider context of scattering mode work on MD-histo workspaces or on the MDEventWorkspace headers.

Script to produce test file:

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}
 

data_path=os.path.dirname(os.path.realpath(__file__))
config.appendDataSearchDir(data_path)



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 # horizontal
sy = 0.025 # up direction
sz = 0.04 # beam direction
 
# Crystal mosaic
eta_sig = 4.0
 
## 
## A fake data set for simulation purposes.
##
fake_data = CreateSimulationWorkspace(Instrument='MERLIN',BinParams=bins,UnitX='DeltaE',
                            DetectorTableFilename='MER14263.raw')
#                                      DetectorTableFilename='MER06398.raw')
 
##
## 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=fake_data, LogName='Ei',LogText=str(ei), LogType="Number")
AddSampleLog(Workspace=fake_data, LogName='temperature_log',LogText=str(temperature), LogType="Number")
AddSampleLog(Workspace=fake_data, LogName='chopper_speed_log',LogText=str(chopper_speed), LogType="Number")
AddSampleLog(Workspace=fake_data, LogName='eta_sigma',LogText=str(eta_sig), LogType="Number")
 
##
## Sample shape
##
CreateSampleShape(InputWorkspace=fake_data, ShapeXML=create_cuboid_xml(sx,sy,sz))
 
##
## Chopper & Moderator models. 
##
CreateModeratorModel(Workspace=fake_data,ModelType='IkedaCarpenterModerator',
                     Parameters="TiltAngle=32,TauF=2.7,TauS=0,R=0")
CreateChopperModel(Workspace=fake_data,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=fake_data,a=alatt,b=blatt,c=clatt,u=uvec,v=vvec)
 
 
##
## Sample rotation. Simulate a 1-10 degree rotation
##
rotmax = 10
for i in range(0, rotmax+1):
	psi = i*1.0
	AddSampleLog(Workspace=fake_data,LogName='psi',LogText=str(psi),LogType='Number')
	SetGoniometer(Workspace=fake_data,Axis0="psi,0,1,0,1")
	# Create the MD workspace
	simulws = ConvertToMD(InputWorkspace=fake_data, QDimensions="Q3D", SplitInto=[3], SplitThreshold=100,
			      MinValues="-15,-15,-15,-30", MaxValues="25,25,25,279")
 
	# Run the simulation. The output is combined for each rotation into the simulated_ws
	resol_model = "TobyFitResolutionModel"
	xsec_model = "Strontium122"
	parameters = "Seff=0.7,J1a=38.7,J1b=-5.0,J2=27.3,SJc=10.0,GammaSlope=0.08,MultEps=0,TwinType=0,MCLoopMin=10,MCLoopMax=10"
	simulated_ws = SimulateResolutionConvolvedModel(InputWorkspace=simulws,
							ResolutionFunction=resol_model,
							ForegroundModel=xsec_model,
							Parameters=parameters,
							AppendToExisting=True)
 
 
simulated_file = 'mer300meV_sim_mantid_1-10.nxs'
SaveMD(InputWorkspace=simulated_ws,Filename=simulated_file)

[Peter Peterson]

Review and see if this should just be closed.

[Stuart Campbell]

This ticket has been transferred to github issue ​10926