Kevin Boyd af6347963f Condense MMFF Contribs into single contrib per type. (#8175) ...

* Condense MMFF electrostatics and contrib instances.

Previously, a separate contrib had been added for each common term.
Each of these required a separate allocation, and a separate dynamic dispatch
on call. This change moves to an SOA style, making data access contiguous and
drastically reducing the number of calls.

* Make suggested copyright fixes and svn artifact removals

2025-01-29 06:18:09 +01:00

..

Wrap

Fix leaks in MIF wrappers (#8143)

2025-01-09 07:30:20 +01:00

BoundsMatrix.h

some optimizations of triangle smoothing (#8190)

2025-01-21 14:33:35 -05:00

ChiralSet.h

Fixes #7552 (#7564)

2024-06-26 04:42:33 +02:00

ChiralViolationContribs.cpp

Do the announced deprecations (#7910)

2024-10-11 06:42:18 +02:00

ChiralViolationContribs.h

Do the announced deprecations (#7910)

2024-10-11 06:42:18 +02:00

CMakeLists.txt

Do the announced deprecations (#7910)

2024-10-11 06:42:18 +02:00

DistGeomUtils.cpp

Condense MMFF Contribs into single contrib per type. (#8175)

2025-01-29 06:18:09 +01:00

DistGeomUtils.h

Refactor distgeom minimizations (#7652)

2024-07-25 06:14:12 +02:00

DistViolationContribs.cpp

Optimizations of the DistanceGeometry forcefield (#7600)

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

DistViolationContribs.h

Optimizations of the DistanceGeometry forcefield (#7600)

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

FourthDimContribs.h

Optimizations of the DistanceGeometry forcefield (#7600)

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

testDistGeom.cpp

Modernize deprecated header inclusion (#3137)

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

TriangleSmooth.cpp

some optimizations of triangle smoothing (#8190)

2025-01-21 14:33:35 -05:00

TriangleSmooth.h

clang-tidy-7 pass (#2408)

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