David Cosgrove 88ff241407 Support double* in Transform3D::TransformPoint (#9176) ...

* Accept non-kekulisable molecules.

* Add Transform3D::TransformPoint(double *)

* Reformat.

---------

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

2026-03-19 09:34:22 +01:00

..

testData

- initial work to put the Trajectory code into a separate object

2016-05-09 19:05:15 +01:00

Wrap

Minor refactor of the python wrappers (#8847)

2025-10-05 09:42:31 +02:00

catch_tests.cpp

Add explicit operator= and copy c'tors. (#9133)

2026-03-01 07:18:20 +01:00

CMakeLists.txt

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

Grid3D.h

Add Molecular Interaction Fields (#7993)

2024-12-14 17:08:43 +01:00

GridUtils.cpp

Geometry (#7433)

2024-07-08 15:29:14 +02:00

GridUtils.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

point.cpp

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

point.h

make Point2D and Point3D constexpr (#8882)

2025-10-23 10:57:33 +02:00

testGrid.cpp

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

testRealValueGrid.cpp

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

testTransforms.cpp

Support double* in Transform3D::TransformPoint (#9176)

2026-03-19 09:34:22 +01:00

Transform2D.cpp

Geometry (#7433)

2024-07-08 15:29:14 +02:00

Transform2D.h

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

Transform3D.cpp

Support double* in Transform3D::TransformPoint (#9176)

2026-03-19 09:34:22 +01:00

Transform3D.h

Support double* in Transform3D::TransformPoint (#9176)

2026-03-19 09:34:22 +01:00

Transform.h

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

UniformGrid3D.cpp

Add Molecular Interaction Fields (#7993)

2024-12-14 17:08:43 +01:00

UniformGrid3D.h

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

UniformRealValueGrid3D.cpp

Add Molecular Interaction Fields (#7993)

2024-12-14 17:08:43 +01:00

UniformRealValueGrid3D.h

Add Molecular Interaction Fields (#7993)

2024-12-14 17:08:43 +01:00

Utils.h

Modernize deprecated header inclusion (#3137)

2020-05-04 10:40:57 +02:00