hjuinj 8857bf8a69 Add custom distance bounds parameter for ETKDG conformer generation (#4516) ...

* add custom parameter  to tune the relative weights of distance bounds to all the other force terms during ETKDG conformer generation

* fixes as per reviewer comments

2021-09-16 12:32:10 +02:00

..

Wrap

Cleanup some cmake dependencies (#3077)

2020-04-17 14:34:23 +02:00

BoundsMatrix.h

Run clang-format against header files (#4143)

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

ChiralSet.h

clang-tidy-7 pass (#2408)

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

ChiralViolationContrib.cpp

Fix/urange check (#1506)

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

ChiralViolationContrib.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

CMakeLists.txt

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

DistGeomUtils.cpp

Add custom distance bounds parameter for ETKDG conformer generation (#4516)

2021-09-16 12:32:10 +02:00

DistGeomUtils.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

DistViolationContrib.cpp

Fix/urange check (#1506)

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

DistViolationContrib.h

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

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

FourthDimContrib.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

testDistGeom.cpp

Modernize deprecated header inclusion (#3137)

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

TriangleSmooth.cpp

Fixes #696

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

TriangleSmooth.h

clang-tidy-7 pass (#2408)

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