Refactor PointGroup to use Group

[Michael Wedel]

PointGroup was created before the general group theoretical code for SpaceGroup was written. Refactoring the point group code would make the symmetry related code more coherent and also make it easier to extract the point group from the space group.

Furthermore it may make sense to replace PointGroup::isEquivalent(hkl1, hkl2) with a more general implementation that creates all equivalent reflections for hkl1 and checks whether hkl2 is contained in that list. This would also remove the need for having a separate class for each point group. On the other hand it may be slower than the current purely boolean logic based implementation.

[Michael Wedel]

Refs #11006. Made SymmetryOperation matrix/vector constructor public

Changeset: 30587019884d8fc988e5b5d043e480fa6511ece2

[Michael Wedel]

Refs #11006. Added small performance test.

To address the concern added in the ticket description about possible performance decay for isEquivalent.

Changeset: 8dd731a22674c3593852a3fe770f9973b2c3a931

[Michael Wedel]

Refs #11006. Changes point group to inherit from group

Changeset: d03774c76f6ab75b1f38d74eba6258c7aca8e422

[Michael Wedel]

Refs #11006. Removing comments, performance improvements.

Changeset: 556d2d9b4e6ba0656f3a289d277a30a7cded10d6

[Michael Wedel]

Refs #11006. Speeding up Kernel::Matrix * Kernel::V3D

Changeset: e30b34c76a2463eef0699ce253a0d6da639b41cf

[Michael Wedel]

Refs #11006. Removing permutation helper

Changeset: 17398b97b979d3188057cad88d6041182bd005de

[Michael Wedel]

Refs #11006. Making comparison in V3D more simple

Changeset: b84844a2dbf1f00a982b1b6c08b7441f7e3f0fbf

[Michael Wedel]

Refs #11006. Using matrix only to generate hkls

Changeset: c0b138bfb16d1dbeeeee039f17aa421d66e60c2e

[Michael Wedel]

Refs #11006. Fixing python export

Changeset: 8cd2cc3fd1eb7de45804fc9438cefe960f78a507

[Michael Wedel]

Refs #11006. Compatibility with old code.

Changeset: 50af9fa3bbe0531d89c0c46b95e4156640c77aab

[Michael Wedel]

Refs #11006. Fixing unit tests that depended on concrete point groups.

Changeset: 9cb66b035b44e8f4d7bd2f10490b1c05a7282bfb

[Michael Wedel]

Refs #11006. Fixing small convention problem in axis determination

Changeset: 0de017d6c8acd09d0a776322ae5a94239dcba05d

[Michael Wedel]

Refs #11006. Adding operator> to V3D

Changeset: 6f443d06a37bb3966518521159b83d473d65701c

[Michael Wedel]

Refs #11006. Removed obsolete tests, add crystal system determination.

Changeset: 2dafbdd94a25aeaf3fb3a644b44c52a85c71c2a3

[Michael Wedel]

Refs #11006. Fixing PointGroupFactoryTest

Changeset: abcd4bda0029346501797a91591d145dd1862fef

[Michael Wedel]

Refs #11006. Fixing determination of tetragonal crystal system

Changeset: 69521a4591a183ce15e1f00fb3b182853d8f5cfc

[Michael Wedel]

Refs #11006. Fixing determination of hexagonal crystal system

Changeset: 6ce32f734ed9d2d05559b90c1b26f1343007fa04

[Michael Wedel]

Refs #11006. Removing comment

Changeset: 05cd0a1d5ea0e4499dac2acdb8b6c47c19c65dac

[Michael Wedel]

Refs #11006. Adding all point groups.

Changeset: 5bbefef3a8e279f5fbd021ddb62d5ccf8495175f

[Michael Wedel]

Refs #11006. Fixing doc test to include new point groups

Changeset: 98cd4af0fbe23e9490ae9fbe1f76a782b81e545a

[Michael Wedel]

Refs #11006. Re-enabling additional point group tests.

Changeset: 100abb489cf0b4f22895a7b7a657a8cc90cf7b01

[Michael Wedel]

Refs #11006. Fixing tests

Changeset: e42a9743e877f178c230d6584557e72624a54177

[Michael Wedel]

Refs #11006. Doctest.

Changeset: 90084fae7148dcd39af17cd69d7f2c4ed8c9646f

[Michael Wedel]

Refs #11006. Transposed matrices for hkl, corrected unit test.

Changeset: a9a71d4cc614942d181117bdca4c52f3380584ec

[Michael Wedel]

Refs #11006. More cleaning

Changeset: fcb4a4ce503509ebb257f4cdc7e1d2bb1731fe08

[Michael Wedel]

Refs #11006. Adding hexagonal crystal structure test.

Changeset: 1f6581a2dd60e5a23dd90e4c21019260908cb692

[Michael Wedel]

This is being verified as ​pull request #341.

[Michael Wedel]

Refs #11006. Caught wrong exception type in python test.

Changeset: c8453c585894c5587651a43da6c9b1124f63d677

[Michael Wedel]

Refs #11006. Changing point group name in SorHKL doctest

While the name in the doctest suggested that -3m using rhombohedral axis convention is used, the old implementation was in fact based on the hexagonal axis defintion.

Changeset: cc692e6cb5376553f685fb1f888572cd9b7adbcc

[Michael Wedel]

Jenkins retest this please

[Michael Wedel]

Jenkins retest this please

[Michael Wedel]

Jenkins retest this please

[Michael Wedel]

Refs #11006. Making matrix transpose for hkl clearer in code and docs.

Changeset: 69c089db0ea8065ba0f8c710d20be71f8268b8f0

[Michael Wedel]

Jenkins retest this please

[Michael Wedel]

Jenkins retest this please

[Michael Wedel]

Jenkins retest this please

[Michael Wedel]

Jenkins retest this please

[Michael Wedel]

Refs #11006. Correcting HKL operations again

Found a reference for the different treatment of coordinates and vectors, implemented in SymmetryOperation, changed documentation. Added additional test for Kernel matrix operator.

Changeset: 5e4699b0750d8ba0574d253842acb0652aaf7e96

[Michael Wedel]

Jenkins retest this please

[Federico Montesino Pouzols]

Tests (unit, system, doc) passed locally, and on the CI servers doc tests are now run on win7, and system tests run on rhel6. So I'd take that as good sign enough. Also, the example and variations of it behave as expected. Code looks very good and comes with documentation and new test cases.

[Federico Montesino Pouzols]

Merge pull request #341 from mantidproject/11006_refactor_point_group

Refactor point group to use Group

Full changeset: ​7089106ad581b923b8d89d306ad10d9d9deef60a

[Nick Draper]

Somehow these slipped through without a resolution. Set to Fixed.

[Stuart Campbell]

This ticket has been transferred to github issue ​11845