Ricardo Rodriguez 6a290ca52f Throw when attempting to normalize a Zero RDGeom::Point (#8008) ...

* throw if close to zero

* fix moldraw2DTestCatch

* Fix testRGroupDecomp

* fix one test in distGeomHelpersCatch

* fix tests in distGeomHelpersCatch

* retry finding a dir vector when adding Hs

* push UFF fixes to calculateCosY

* fix the setTerminalAtomCoords deg 4 patch

* add a test

* reduce zero tolerance

2024-11-28 07:27:45 +01:00

..

testData

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

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

Wrap

Add Python modules to generate stubs and automatically patch docstrings (#6919)

2023-11-30 04:54:18 +01:00

catch_tests.cpp

switch to catch2 v3 (#6898)

2023-11-15 06:45:42 +01:00

CMakeLists.txt

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

Grid3D.h

miscellaneous updates (#4284)

2021-07-13 06:57:29 +02:00

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

Throw when attempting to normalize a Zero RDGeom::Point (#8008)

2024-11-28 07:27:45 +01:00

testGrid.cpp

Modernize deprecated header inclusion (#3137)

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

testTransforms.cpp

Geometry (#7433)

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

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

Geometry (#7433)

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

Transform3D.h

Run clang-format across everything (#7849)

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

Transform.h

Fixes #1903 (#1971)

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

UniformGrid3D.cpp

Run clang-format across everything (#7849)

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

UniformGrid3D.h

Reformat C/C++ code ahead of 2023.03 release (#6295)

2023-04-28 04:42:35 +02:00

Utils.h

Modernize deprecated header inclusion (#3137)

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