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

..

MMFF

Run clang-format across everything (#7849)

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

UFF

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

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

Wrap

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-25 05:08:01 +02:00

AngleConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

AngleConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

AngleConstraints.cpp

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

AngleConstraints.h

Run clang-format across everything (#7849)

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

catch_tests.cpp

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

CMakeLists.txt

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

Contrib.h

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

DistanceConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

DistanceConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

DistanceConstraints.cpp

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

DistanceConstraints.h

Run clang-format across everything (#7849)

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

ForceField.cpp

One final round of mem errors (#7943)

2024-11-28 07:13:18 +01:00

ForceField.h

Optimizations of the DistanceGeometry forcefield (#7600)

2024-07-15 14:14:39 -04:00

PositionConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

PositionConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

TorsionConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

TorsionConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00