Greg Landrum f4012abbcd Small cleanups of the MMFF94 code (#8593) ...

* progress, passes tests, needs more optimization

* passes tests

* minor

* cleanup
set diagonal elements of matrix

* replace numeric consts with enum

---------

Co-authored-by: ptosco <paolo.tosco@novartis.com>

2025-06-24 08:07:51 +02:00

..

MMFF

Small cleanups of the MMFF94 code (#8593)

2025-06-24 08:07:51 +02:00

UFF

Fixes Github #7901 (#8264)

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

Wrap

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +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

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

2025-01-26 07:49:50 +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