Ticket #3578 (closed: fixed)

Opened 9 years ago

Last modified 5 years ago

Add algorithm to calculate UB given bounds on the edge lengths of the unit cell, and a list of Q vectors.

Reported by: Dennis Mikkelson Owned by: Dennis Mikkelson
Priority: major Milestone: Iteration 30
Component: Mantid Keywords: Indexing
Cc: Blocked By:
Blocking: Tester: Janik Zikovsky

Description

An algorithm wrapper is needed around the low-level static method, IndexingUtils::Find_UB() given min_d, max_d and Q vectors.

Change History

comment:1 Changed 9 years ago by Dennis Mikkelson

  • Status changed from new to accepted

comment:2 Changed 9 years ago by Dennis Mikkelson

In [14084]:

Adding algorithm that wraps low-level method to find
the UB matrix, given Q-vectors and bounds on the
lengths of the unit cell edges.
refs #3578

comment:3 Changed 9 years ago by Dennis Mikkelson

In [14087]:

Updating CMakeLists to build new indexing
algorithms.
refs #3577 #3578 #3579 #3589

comment:4 Changed 9 years ago by Dennis Mikkelson

In [14126]:

Added better error checking and error reporting
to FindUB algorithms.
refs #3577 #3578 #3579

comment:5 Changed 9 years ago by Dennis Mikkelson

In [14156]:

Added method to do a fairly thorough "sanity check" on the UB
matrix to IndexingUtils::CheckUB(). Add code to use CheckUB()
to the FindUB_* and IndexPeaks algorithms, and to the low-level
IndexingUtils code that does most of the work.
Fixed seg fault found by Owen.
refs #3577 #3578 #3579 #3580

comment:5 Changed 9 years ago by Dennis Mikkelson

In [14221]:

Changed name of FindUB_* algorithms to FindUB*
at Nick's request.
refs #3577 #3578 #3579

comment:6 Changed 9 years ago by Dennis Mikkelson

In [14223]:

Updating CMakeLists to use new names FindUB*.
refs #3577 #3578 #3579

comment:7 Changed 9 years ago by Dennis Mikkelson

In [14225]:

Removing FindUB_* algorithms after adding ones
with the new name FindUB*.
refs #3577 #3578 #3579

comment:8 Changed 9 years ago by Dennis Mikkelson

  • Summary changed from Add algorithm to calculate UB given lattice parameters and bounds on the edge lengths of the unit cell. to Add algorithm to calculate UB given bounds on the edge lengths of the unit cell, and a list of Q vectors.

comment:9 Changed 9 years ago by Dennis Mikkelson

In [14245]:

Added test for algorithm.
refs #3578

comment:10 Changed 9 years ago by Dennis Mikkelson

In [14248]:

Added tests for algorithms to CMakeLists
Minor code reformatting.
refs #3577 #3578

comment:11 Changed 9 years ago by Dennis Mikkelson

In [14267]:

Cleaned up documentation messages and made wiki docs.
refs #3577 #3578 #3579 #3580

comment:12 Changed 9 years ago by Dennis Mikkelson

  • Status changed from accepted to verify
  • Resolution set to fixed

comment:13 Changed 9 years ago by Janik Zikovsky

  • Status changed from verify to verifying
  • Tester set to Janik Zikovsky

comment:14 Changed 9 years ago by Janik Zikovsky

Tested FindUBUsingMinMaxD, lattice looks good and is consistent.

# Basic parameters
filename = "TOPAZ_3131_event.nxs"
#Name of the workspaces to create
ws = "TOPAZ_3131"

# Load the original data
LoadEventNexus(Filename=filename,OutputWorkspace=ws)

# Convert to reciprocal space, in the sample frame
ConvertToDiffractionMDWorkspace(InputWorkspace=ws,OutputWorkspace=ws+'_MD',
		OutputDimensions='Q (sample frame)',LorentzCorrection='1')
		
# Find peaks
FindPeaksMD(InputWorkspace=ws+'_MD',MaxPeaks='50',OutputWorkspace=ws+'_peaks_minMaxD')
FindPeaksMD(InputWorkspace=ws+'_MD',MaxPeaks='50',OutputWorkspace=ws+'_peaks_lattice')
FindPeaksMD(InputWorkspace=ws+'_MD',MaxPeaks='3',OutputWorkspace=ws+'_peaks_indexed')

FindUBUsingMinMaxD(PeaksWorkspace=ws+'_peaks_minMaxD', MinD=4, MaxD=15)
IndexPeaks(PeaksWorkspace=ws+'_peaks_minMaxD')

FindUBUsingLatticeParameters(PeaksWorkspace=ws+'_peaks_lattice',a='10.3522',b='6.0768',c='4.7276',
		alpha='90',beta='90',gamma='90', NumInitial='20', Tolerance='0.12')
IndexPeaks(PeaksWorkspace=ws+'_peaks_lattice')

FindUBUsingIndexedPeaks(ws+'_peaks_indexed')

comment:15 Changed 9 years ago by Janik Zikovsky

  • Status changed from verifying to closed

comment:16 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue 4425

Note: See TracTickets for help on using tickets.