Greg Landrum a59997b7e4 Some refactoring of the distance geometry code (#2153) ...

* move _embedPoints over to use EmbedArgs structure

* move _embedWithExpTorsions over

* a few pointer cleanups

* step by step

* more

* wrap the ETKDG paramaters into a struct

* fix a typo

* additional cleanup

* more

* simplify the embedargs struct

* pass embedParams instead of having them in embedargs

* a bit more cleanup

* response to code review

2019-01-02 06:06:38 +00:00

..

Wrap

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

BoundsMatrix.h

Fixes #1903 (#1971)

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

ChiralSet.h

Fixes #1903 (#1971)

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

ChiralViolationContrib.cpp

Fix/urange check (#1506)

2017-09-11 21:17:33 +02:00

ChiralViolationContrib.h

Fixes #1903 (#1971)

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

CMakeLists.txt

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

DistGeomUtils.cpp

Some refactoring of the distance geometry code (#2153)

2019-01-02 06:06:38 +00:00

DistGeomUtils.h

Some refactoring of the distance geometry code (#2153)

2019-01-02 06:06:38 +00:00

DistViolationContrib.cpp

Fix/urange check (#1506)

2017-09-11 21:17:33 +02:00

DistViolationContrib.h

Fixes #1903 (#1971)

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

FourthDimContrib.h

Fixes #1903 (#1971)

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

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

testDistGeom.cpp

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

TriangleSmooth.cpp

Fixes #696

2015-12-11 05:58:28 +01:00

TriangleSmooth.h

Fixes #1903 (#1971)

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