Ticket #3639 (closed: fixed)

Opened 9 years ago

Last modified 5 years ago

Add low-level method to calculate the Niggli reduced cell.

Reported by: Dennis Mikkelson Owned by: Dennis Mikkelson
Priority: major Milestone: Release 2.0
Component: Mantid Keywords:
Cc: Blocked By:
Blocking: Tester: Janik Zikovsky

Description

After finding a UB matrix, the first step in producing a list of possible cell types is to find a corresponding reduced cell satisfying the Niggli conditions.

Change History

comment:1 Changed 9 years ago by Nick Draper

  • Milestone changed from Iteration 30 to Iteration 31

Bulk move of tickets to iteration 31 at the iteration 30 code freeze

comment:2 Changed 9 years ago by Dennis Mikkelson

Added convenience methods getUB() and getABC().

refs #3639

Changeset: 1477987c5a82ce67be00bcb2fbafa7fa0e0c4369

comment:3 Changed 9 years ago by Dennis Mikkelson

Added method HasNiggliAngles(a,b,c).

refs #3639

Changeset: 508571816bf5924f2a028ff22de5b9d94237029f

comment:4 Changed 9 years ago by Dennis Mikkelson

Added method MakeNiggliUB().

refs #3639

Changeset: aae5b3a3971422d1b26ce40e3e8d5e70d1e114cd

comment:5 Changed 9 years ago by Dennis Mikkelson

FindUBUsingFFT and FindUBUsingMinMax now return UB for Niggli cell

refs #3639

Changeset: 333fe1aa25b442f2bdc9a0f82f139764d15a21fc

comment:6 Changed 9 years ago by Nick Draper

  • Milestone changed from Iteration 32 to Iteration 33

Moved to iteration 33 at iteration 32 code freeze

comment:7 Changed 9 years ago by Dennis Mikkelson

This is implemented in IndexingUtils::MakeNiggliUB(). It is currently called by the two methods in IndexingUtils that find a UB corresponding to a primitive cell. If is NOT used by the Find_UB method that takes lattice parameters, since the lattice parameters might not correspond to a primitive cell.

comment:8 Changed 9 years ago by Dennis Mikkelson

  • Status changed from new to accepted

comment:9 Changed 9 years ago by Dennis Mikkelson

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

comment:10 Changed 9 years ago by Nick Draper

  • Milestone changed from Iteration 33 to Iteration 32

comment:11 Changed 9 years ago by Janik Zikovsky

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

comment:12 Changed 9 years ago by Janik Zikovsky

Refs #3639: Add an extra niggli test...

Because it seemed the other one does not change the UB matrix. Also a typo fix in another test

Changeset: 2279a0fe32e87422707fcec5bbe4745e9823c77f

comment:13 Changed 9 years ago by Janik Zikovsky

  • Status changed from verifying to closed

Methods work, and are used in those 2 algos.

comment:14 Changed 9 years ago by Janik Zikovsky

Refs #3639 increase test tolerance

Changeset: 29a81b94731e0e7650a514d2235946fadd648d6e

comment:15 Changed 9 years ago by Janik Zikovsky

Refs #3639 increase test tolerance

Changeset: b3c25e5cfd29e21ec6f43b86d4bcb97e48779c34

comment:16 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​4486

Note: See TracTickets for help on using tickets.