Kevin Boyd bbee5fedb0 Fix bug in inversion term for UFF, add finite difference checker. (#9228) ...

* Fix copyright

* Address review comments

Removed finite diff from RDKit headers

Used explicit coordinates

2026-04-23 06:21:42 +02:00

..

AngleBend.cpp

Fixes Github #7901 (#8264)

2025-02-13 12:46:56 +01:00

AngleBend.h

Fixes Github #7901 (#8264)

2025-02-13 12:46:56 +01:00

AngleConstraint.h

Reduce code duplication in ff (#7715)

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

BondStretch.cpp

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

BondStretch.h

Run clang-tidy (modernize-use-override) (#4251)

2021-07-01 05:18:56 +02:00

CMakeLists.txt

Fix bug in inversion term for UFF, add finite difference checker. (#9228)

2026-04-23 06:21:42 +02:00

Contribs.h

New contribs for DG (#7711)

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

DistanceConstraint.h

Reduce code duplication in ff (#7715)

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

Inversion.cpp

Fix bug in inversion term for UFF, add finite difference checker. (#9228)

2026-04-23 06:21:42 +02:00

Inversion.h

New contribs for DG (#7711)

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

Inversions.cpp

Fix bug in inversion term for UFF, add finite difference checker. (#9228)

2026-04-23 06:21:42 +02:00

Inversions.h

Run clang-format across everything (#7849)

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

Nonbonded.cpp

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

Nonbonded.h

Run clang-tidy (modernize-use-override) (#4251)

2021-07-01 05:18:56 +02:00

Params.cpp

Refactor iostreams includes (#8846)

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

Params.h

Make sure angleconstraints only take angles between 0 and 180 degrees. (#7688)

2024-08-10 06:32:25 +02:00

PositionConstraint.h

Reduce code duplication in ff (#7715)

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

testUFFForceField.cpp

Fix bug in inversion term for UFF, add finite difference checker. (#9228)

2026-04-23 06:21:42 +02:00

TorsionAngle.cpp

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

TorsionAngle.h

Run clang-tidy (modernize-use-override) (#4251)

2021-07-01 05:18:56 +02:00

TorsionConstraint.h

Reduce code duplication in ff (#7715)

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

Utils.cpp

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

2024-11-19 04:33:22 +01:00

Utils.h

New contribs for DG (#7711)

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