Ticket #11432 (closed: fixed)
Point group determination from trigonal space groups in hexagonal setting does not work
| Reported by: | Michael Wedel | Owned by: | Michael Wedel |
|---|---|---|---|
| Priority: | major | Milestone: | Release 3.4 |
| Component: | Diffraction | Keywords: | |
| Cc: | Blocked By: | ||
| Blocking: | Tester: | Pete Peterson |
Description
The construction of PointGroup-objects is based on space group symbols. This causes problems for some trigonal cases, because so far trigonal space groups are registered with hexagonal axes.
For fixing these ambiguities I want to introduce an additional property for Group, which contains the axes system. It can be either hexagonal or orthogonal (which covers all cases except hexagonal). This can then be used in the construction of the correct point group.
It should be easy to determine the system by inspecting the matrices of the contained symmetry operations, they have some special properties for hexagonal.
Change History
comment:2 Changed 6 years ago by Michael Wedel
Refs #11432. Changing creation of PointGroups from SpaceGroup
Changeset: 30a274a9e758878a4336a0209837d1bb107f662c
comment:3 Changed 6 years ago by Michael Wedel
Refs #11432. Fix unit cell constraints in Poldi algorithm
This is a direct consequence of the fixes applied in the earlier commits.
Changeset: b67f91e0d9c74cf4e3c5d2661763e9a7bb9a358c
comment:4 Changed 6 years ago by Michael Wedel
- Status changed from inprogress to verify
- Resolution set to fixed
This is being verified as pull request #472.
comment:5 Changed 6 years ago by Michael Wedel
Refs #11432. Reverting change that breaks compilation on RHEL6
Changeset: c86d2b44ccb7c4c95519f13bc815d03463484cfc
comment:6 Changed 6 years ago by Michael Wedel
Refs #11432. Remove const shared_ptr from python export
Changeset: d9e17768ad0d353dfefef6b4c6061db781243994
comment:8 Changed 6 years ago by Michael Wedel
The MERLIN system test is failing again on a completely unrelated issue.
comment:10 Changed 6 years ago by Pete Peterson
- Status changed from verify to verifying
- Tester set to Pete Peterson
comment:11 Changed 6 years ago by Pete Peterson
- Status changed from verifying to closed
Merge remote-tracking branch 'origin/11432_fix_trigonal_point_groups'
Full changeset: 3573c135d98a419e09d9fc92e531624f1b6da89d
comment:12 Changed 5 years ago by Stuart Campbell
This ticket has been transferred to github issue 12271
Refs #11432. Added CoordinateSystem enum to Group
Changeset: 2146e032185e29aa0acc4c15670faa7233fe9471