Ticket #3178 (closed: fixed)

Opened 9 years ago

Last modified 5 years ago

Add low-level method to find the best UB matrix given 3 or more indexed peaks.

Reported by: Dennis Mikkelson Owned by: Dennis Mikkelson
Priority: major Milestone: Iteration 29
Component: Mantid Keywords:
Cc: Blocked By:
Blocking: Tester: Andrei Savici

Description

When 3 or more peaks have been indexed by some method, a corresponding UB matrix can be determined. If more than three peaks have been indexed, the problem of finding the corresponding UB matrix is over-determined. A least squares solution for UB can be efficiently and accurately found in this case, using QR factorization of the matrix with (h,k,l) values as rows. This method will provide a useful component for several other indexing methods.

Change History

comment:1 Changed 9 years ago by Dennis Mikkelson

(In [12553]) Added support class with method to find the best fitting UB matrix, given a list of q-vectors and corresponding hkl-vectors. refs #3178

comment:2 Changed 9 years ago by Dennis Mikkelson

(In [12567]) Added error checking. Now throws exceptions if the UB matrix can't be found from the specified hkl and Q vectors. refs #3178

comment:3 Changed 9 years ago by Dennis Mikkelson

(In [12583]) Minor changes to conform to Mantid style. Moved method documentation from .h to .cpp file. Added GPL to header file. refs #3178

comment:4 Changed 9 years ago by Dennis Mikkelson

(In [12659]) Added method to count the number of peaks that are indexed to within a specified tolerance by a given UB matrix. refs #3178

comment:5 Changed 9 years ago by Dennis Mikkelson

(In [12660]) Fixing problems due to moving Matrix and V3D to Kernel. refs #3178

comment:6 Changed 9 years ago by Dennis Mikkelson

  • Status changed from new to accepted

comment:7 Changed 9 years ago by Dennis Mikkelson

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

comment:8 Changed 9 years ago by Dennis Mikkelson

  • Component changed from Infrastructure to Mantid

comment:9 Changed 9 years ago by Andrei Savici

  • Status changed from verify to verifying
  • Tester set to Andrei Savici

comment:10 Changed 9 years ago by Andrei Savici

  • Status changed from verifying to closed

At least calculating the UB matrix is correct, or has teh same mistakes that I have in a different program :)

comment:11 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue 4025

Note: See TracTickets for help on using tickets.