ptosco ba4a48ce05 - fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp ...

- fixed a bug in Code/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.cpp
  which caused misassignment of atom types in CYGUAN01 upon shuffling
  the order of atoms in the validation SDF files
- added checks for acos and asin function parameters to be within
  a (-1, 1) range

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

..

test_data

- modified Code/GraphMol/AddHs.cpp so that hydrogens are not

2014-02-01 13:05:10 +01:00

AngleBend.cpp

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

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

AngleBend.h

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

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

AngleConstraint.cpp

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

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

AngleConstraint.h

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

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

BondStretch.cpp

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

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

BondStretch.h

fix a bunch of include guards

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

CMakeLists.txt

re-enable the flag to turn off MMFF testing

2013-09-21 14:14:34 +02:00

Contribs.h

Created a new MMFF branch. I moved some files/folders from

2013-08-18 09:11:29 +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

Nonbonded.cpp

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

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

Nonbonded.h

fix a bunch of include guards

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

OopBend.cpp

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

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

OopBend.h

fix a bunch of include guards

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

Params.cpp

- fixed a weakness in the angular restraint code which misbehaved

2014-05-10 20:53:17 +01:00

Params.h

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

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

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

StretchBend.cpp

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

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

StretchBend.h

fix a bunch of include guards

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

testMMFFForceField.cpp

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

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

testMMFFForceField.h

- Added the std::fstream::binary flag in testMMFFForceField.cpp

2014-04-14 23:57:22 +01:00

TorsionAngle.cpp

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

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

TorsionAngle.h

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

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

TorsionConstraint.cpp

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

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

TorsionConstraint.h

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

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