ptosco 5b70cdbdc1 - added relative DistanceConstraints (i.e., +/- with respect ...

to the current value) (C++/Python)
- added absolute/relative AngleConstraints (C++/Python)
- added absolute/relative TorsionConstraints (C++/Python)
- added PositionConstraints (C++/Python)
- exposed fixedPoints from Python
- added relevant C++/Python tests
- removed a number of redundant "this->" in member functions
- moved some getGrad() code into Utils::calcAngleBendGrad and
  Utils::calcTorsionGrad to avoid repeating the same code
  for constraints

2013-12-02 19:58:29 +01:00

..

MMFF

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

UFF

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

Wrap

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

CMakeLists.txt

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

Contrib.h

update copyright statements

2010-09-26 17:04:37 +00:00

ForceField.cpp

another update

2012-02-25 16:27:54 +00:00

ForceField.h

update copyright statements

2010-09-26 17:04:37 +00:00