ptosco df89d39f13 - fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp ...

which caused issues with negative angles
- made also UFF/AngleConstraint.cpp and MMFF/AngleConstraint.cpp more
  robust against angle ranges involving negative values
- added relevant C++ and Python tests

2014-12-02 22:47:18 +00:00

..

AngleBend.cpp

- fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp

2014-06-01 16:23:03 +01:00

AngleBend.h

merge

2013-12-03 05:11:30 +01:00

AngleConstraint.cpp

- fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp

2014-12-02 22:47:18 +00:00

AngleConstraint.h

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

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

BondStretch.cpp

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

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

BondStretch.h

update copyright statements

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

CMakeLists.txt

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

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

Contribs.h

- I have made MMFF atom typing more robust since I realized that

2013-09-16 12:08:02 +02:00

DistanceConstraint.cpp

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

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

DistanceConstraint.h

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

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

Inversion.cpp

- fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp

2014-06-01 16:23:03 +01:00

Inversion.h

fix a bunch of include guards

2013-10-12 16:06:21 +02:00

Nonbonded.cpp

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

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

Nonbonded.h

increase default multiplier for ignoring vdw interactions in UFF

2013-09-21 15:42:55 +02:00

Params.cpp

- fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp

2014-12-02 22:47:18 +00:00

Params.h

- fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp

2014-12-02 22:47:18 +00:00

PositionConstraint.cpp

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

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

PositionConstraint.h

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

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

test_list.py

- I have made MMFF atom typing more robust since I realized that

2013-09-16 12:08:02 +02:00

testUFFForceField.cpp

- fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp

2014-12-02 22:47:18 +00:00

TorsionAngle.cpp

- fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp

2014-06-01 16:23:03 +01:00

TorsionAngle.h

- added C++ and Python helpers to retrieve force-field parameters

2014-11-17 05:51:20 +01:00

TorsionConstraint.cpp

- fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp

2014-12-02 22:47:18 +00:00

TorsionConstraint.h

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

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