sriniker 7943b8c79d Improved planarity for ETKDG (#967) ...

* enforce planarity

* increase the force constant for the impropers

* force constant adapted

* reduced tolerance for planarity and force constants changed for some torsions

* tolerance for planarity increased a bit again

* cerr outputs removed

* planarity tolerance increased

* boost log added in planarity check

2016-06-29 05:00:30 +02:00

..

AngleBend.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

AngleBend.h

first pass, using google style

2015-11-14 14:58:11 +01:00

AngleConstraint.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

AngleConstraint.h

first pass, using google style

2015-11-14 14:58:11 +01:00

BondStretch.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

BondStretch.h

first pass, using google style

2015-11-14 14:58:11 +01:00

CMakeLists.txt

get this building on windows

2015-03-15 06:57:24 +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

first pass, using google style

2015-11-14 14:58:11 +01:00

DistanceConstraint.h

first pass, using google style

2015-11-14 14:58:11 +01:00

Inversion.cpp

Improved planarity for ETKDG (#967)

2016-06-29 05:00:30 +02:00

Inversion.h

Improved planarity for ETKDG (#967)

2016-06-29 05:00:30 +02:00

Nonbonded.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

Nonbonded.h

first pass, using google style

2015-11-14 14:58:11 +01:00

Params.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

Params.h

first pass, using google style

2015-11-14 14:58:11 +01:00

PositionConstraint.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

PositionConstraint.h

first pass, using google style

2015-11-14 14:58:11 +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

another batch of warnings squashed

2016-03-30 13:44:21 +02:00

TorsionAngle.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

TorsionAngle.h

first pass, using google style

2015-11-14 14:58:11 +01:00

TorsionConstraint.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

TorsionConstraint.h

first pass, using google style

2015-11-14 14:58:11 +01:00