Ticket #11830 (closed: fixed)

Opened 5 years ago

Last modified 5 years ago

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:1 Changed 5 years ago by Michael Wedel

  • Status changed from new to inprogress

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

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

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