Ticket #11830 (closed: fixed)
Make Group usable directly in Python
| Reported by: | Michael Wedel | Owned by: | Michael Wedel |
|---|---|---|---|
| Priority: | major | Milestone: | Release 3.5 |
| Component: | Diffraction | Keywords: | |
| Cc: | Blocked By: | ||
| Blocking: | Tester: | Federico Montesino Pouzols |
Description
Currently, Group is not directly usable in Python, it's only exported to serve as a base class to SpaceGroup and PointGroup to expose common methods.
Exposing Group to Python, including the constructors will make it possible to get more crystallographic information from space/point groups in Python. I will update the documentation accordingly.
Change History
comment:2 Changed 5 years ago by Michael Wedel
Refs #11830. Added stream operators for SymmetryOperation
Python can now also handle lists of SymmetryOperations.
Changeset: f2dda9d53304a2ba79d8fc4a13bdc449d7e5df75
comment:3 Changed 5 years ago by Michael Wedel
Refs #11830. Exporting additional group members
Changeset: ad2b54586fb729b5a5de92dc08973899b4e92690
comment:4 Changed 5 years ago by Michael Wedel
Refs #11830. Added check for axioms to SpaceGroup system test
Changeset: 585da6cf8f52e0ad167d624ed4a011349c646d0a
comment:5 Changed 5 years ago by Michael Wedel
Refs #11830. Speeding up group axiom tests
Changeset: 1631d6865dc8d32d0eb1fa18b621fc9ad229a571
comment:6 Changed 5 years ago by Michael Wedel
Refs #11830. Fixing formatting error
Changeset: cd0e297da8bdfcdcfa379c37a96f19f2f66b30fa
comment:7 Changed 5 years ago by Michael Wedel
Refs #11830. Group can be constructed from python list
Changeset: b220d45b2c4330ac80f1d5d5911f726fcd02db2f
comment:8 Changed 5 years ago by Michael Wedel
Refs #11830. Fix typo in method name
Changeset: cee69573e624aa12585254b9a4b1d2ec4dbd995a
comment:9 Changed 5 years ago by Michael Wedel
Refs #11830. Added new factory function
For certain types of groups it's now possible to construct them from a vector of SymmetryOperation objects.
Changeset: ccde80e60bd7af76e25da0c6cf297ba7dcd1cb63
comment:10 Changed 5 years ago by Michael Wedel
Refs #11830. Changing creation to shared_ptr, added tests
Changeset: e30da1a8367e5eddbde19e337e55bc62eadd4f3e
comment:11 Changed 5 years ago by Michael Wedel
Refs #11830. Update documentation.
Changeset: bc0851eec41ab514d9fb22c5545a4b6b8081cca5
comment:12 Changed 5 years ago by Michael Wedel
- Status changed from inprogress to verify
- Resolution set to fixed
This is being verified as pull request #793.
comment:13 Changed 5 years ago by Michael Wedel
Refs #11830. Removing virtual constructor from SymmetryOperation
It's not meant to be inherited from anyway. Since the GCC warning on RHEL6 originates from here, maybe it fixes that.
Changeset: 33089853fe83b68c749aec05d86dbe019d01f7ec
comment:14 Changed 5 years ago by Federico Montesino Pouzols
- Status changed from verify to verifying
- Tester set to Federico Montesino Pouzols
comment:15 Changed 5 years ago by Federico Montesino Pouzols
All looks good and well tested. The examples and some variations of them worked well for me locally. And it is so exhaustively documented that even a crystallography ignorant can follow the documentation and play with the examples!
comment:16 Changed 5 years ago by Federico Montesino Pouzols
- Status changed from verifying to closed
Merge pull request #793 from mantidproject/11830_make_group_usable_in_python
Expose Group to Python interface
Full changeset: ac0262a566a4648220d7d9d988cbec12d1ef8d46
comment:17 Changed 5 years ago by Stuart Campbell
This ticket has been transferred to github issue 12668
Refs #11830. Added group axiom checks to Group
This is probably a good idea to have if users can create their own "groups" (and a good opportunity to test the group axioms on all point groups in the unit test. Space groups will follow after Python export).
Changeset: ed7805db50f46c82f3c339ba19938036ceee82cb