ConvertToMD v1¶

# Load Operation (disabled in test code)
# Load(Filename='MAR11001.nxspe',OutputWorkspace='MAR11001')
# Simulates Load of the workspace above #################
redWS = CreateSimulationWorkspace(Instrument='MAR',BinParams=[-10,1,10],UnitX='DeltaE',OutputWorkspace='MAR11001')
AddSampleLog(redWS,LogName='Ei',LogText='12.',LogType='Number');
# Do fine rebinning, which accounts for poligon intersections
SofQW3(InputWorkspace='MAR11001',OutputWorkspace='MAR11001Qe2',QAxisBinning='0,0.1,7',EMode='Direct')
AddSampleLog(Workspace='MAR11001Qe2',LogName='T',LogText='100.0',LogType='Number Series')
# copy to new MD workspace
ws=ConvertToMD(InputWorkspace='MAR11001Qe2',OutputWorkspace='MD3',QDimensions='CopyToMD',OtherDimensions='T',\
MinValues='-10,0,0',MaxValues='10,6,500',SplitInto='50,50,5')


#Output **MD3** workspace can be viewed in slice-viewer as 3D workspace with T-axis having single value.
#Visualize 3D data using slice viewer:
#plotSlice(ws)

# Look at sample results:
# A way to look at these results as a text:
print("Resulting MD workspace has {0} events and {1} dimensions".format(ws.getNEvents(),ws.getNumDims()))
print("--------------------------------------------")

import os
# set up target ws name and remove target workspace with the same name which can occasionally exist.
# list of MD files (workspaces) to combine into target MD workspace
MD_FilesList='';

# define convetr to MD parameters
pars = dict();
pars['InputWorkspace']=''
pars['QDimensions']='Q3D'
pars['dEAnalysisMode']='Direct'
pars['Q3DFrames']='HKL'
pars['QConversionScales']='HKL'
pars['PreprocDetectorsWS']='preprDetMantid'
pars['MinValues']='-3,-3,-3.,-50.0'
pars['MaxValues']='3.,3.,3.,50.0'
pars['SplitInto']=50
pars['MaxRecursionDepth']=1
pars['MinRecursionDepth']=1
pars['OverwriteExisting']=1  # Change this to false, if the files should/can be added in memory
# test script combines all contributed files in memory
pars['OverwriteExisting']=0  # Change this to false, if the files should/can be added in memory
#
#---> Start loop over contributing files
for n in range(0,5,1):
     source_file = 'MER19566_22.0meV_one2one125.nxspe'; # redefine source files list as function of loop number
     target  = 'MDMAP_T1'+str(n)+'.nxs';
     # check if the file already been converted to MD and is there
     if not(os.path.exists(target )):
         print('Converting  {}'.format(source_file))
         #current_ws=LoadNXSPE(Filename=source)
         #### For the sample script, simulate load operation above
         current_ws = CreateSimulationWorkspace(Instrument='MAR',BinParams=[-3,1,3],UnitX='DeltaE',OutputWorkspace=source_file)
         AddSampleLog(Workspace=current_ws,LogName='Ei',LogText='3.0',LogType='Number')

         #### Add iformation which is not stored in the nxspe file
         # Add UB matrix (lattice and the beam direction)
         SetUB(Workspace=current_ws,a='1.4165',b='1.4165',c='1.4165',u='1,0,0',v='0,1,0')
         # Add crystal rotation (assume rotation abgle Psi=5*n where n is file number. Define list of angles if this is not correct
         AddSampleLog(Workspace=current_ws,LogName='Psi',LogText=str(5*n)+'.',LogType='Number')  # --correct Psi value may be already in nxspe file. This operation is then unnecessary
         # set crystal rotation
         SetGoniometer(Workspace=current_ws,Axis0='Psi,0,1,0,1')

         # Convert to MD
         pars['InputWorkspace']=current_ws;
         md_ws=ConvertToMD(**pars)

         # save MD for further usage -- disabled in test script
         #SaveMD(md_ws,Filename=target);
         #DeleteWorkspace(md_ws);  # delete intermediate workspace to save memory
         DeleteWorkspace(current_ws);

     # add the file name of the file to combine
     if (len(MD_FilesList) == 0):
         MD_FilesList = target;
     else:
         MD_FilesList=MD_FilesList+','+target;
#---> End loop

# merge md files into file-based MD workspace
#md_ws = MergeMDFiles(MD_FilesList,OutputFilename='TestSQW_1.nxs',Parallel='0');
# plot results using sliceviewer
#plotSlice(md_ws)
# produce some test output
print("Resulting MD workspace contains {0} events and {1} dimensions".format(md_ws.getNEvents(),md_ws.getNumDims()))
print("--------------------------------------------")

# set up target ws name and remove target workspace with the same name which can occasionally exist.
RezWS = 'WS_3D'
try:
     DeleteWorkspace(RezWS)
except ValueError:
     print("Target ws  {}  not found in analysis data service\n".format(RezWS))

# define convert to MD parameters
pars = dict();
pars['InputWorkspace']=''
pars['QDimensions']='|Q|'
pars['dEAnalysisMode']='Direct'
pars['OtherDimensions']='T'  # make temperature log to be a dimension
pars['PreprocDetectorsWS']='preprDetMantid'
pars['MinValues']='0,-10,0'
pars['MaxValues']='12,10,10'
pars['SplitInto']='100,100,12'
pars['OverwriteExisting']=0  # contributed MD worskpaces are added in memory

# let's assume this is the temperature range obtained in experiments and
# each data file is obtained for particular temperature.
T = [1.0,2.0,3.0,3.5,4.0,5.0,6.0,7.0,8.0,9.0,9.5,10.0]
for i in range(0,len(T),1):
     # source = sorurce_file_name[i];
     #current_ws=LoadNXSPE(Filename=source)
     # EMULATE LOAD OF DIFFERENT results obtained for different temperatures. ------>
     current_ws = CreateSimulationWorkspace(Instrument='MAR',BinParams=[-3,0.1,3],UnitX='DeltaE')
     AddSampleLog(Workspace=current_ws,LogName='Ei',LogText='3.0',LogType='Number')
     # if the file does not have temperature log, add it here.
     AddSampleLog(Workspace=current_ws,LogName='T',LogText=str(T[i]),LogType='Number Series')
     # simulate changes in scattering with temperature
     current_ws = current_ws*T[i];
     # END EMULATION ---------------------------------------------------------------------

     pars['InputWorkspace']=current_ws;
     md_ws=ConvertToMD(**pars)
     # delete source workspace from memory;
     DeleteWorkspace(current_ws)
 # end loop

# produce some test output
print("Resulting MD workspace contains {0} events and {1} dimensions".format(md_ws.getNEvents(),md_ws.getNumDims()))