Ticket #3639 (closed: fixed)
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:2 Changed 9 years ago by Dennis Mikkelson
Added convenience methods getUB() and getABC().
refs #3639
Changeset: 1477987c5a82ce67be00bcb2fbafa7fa0e0c4369
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:9 Changed 9 years ago by Dennis Mikkelson
- Status changed from accepted to verify
- Resolution set to fixed
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
Bulk move of tickets to iteration 31 at the iteration 30 code freeze