Commit Graph

16 Commits

Author SHA1 Message Date
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
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
2a75463959 get rid of some more warnings 2015-11-14 09:21:05 +01:00
Sereina
26ab552232 fixes based on code review 2015-10-21 14:51:53 +02:00
Sereina
ac7ef34f05 ETKDG implementation 2015-10-20 13:51:43 +02:00
Greg Landrum
e71c0a2d2d Fixes #167
I am not completely comfortable with the fact that one reference energy in testDistGeom.py
  had to be changed. This is worth looking into some more
2013-11-27 07:26:05 +01:00
Greg Landrum
43dc95bfea fix issue 3528136 2012-05-20 08:54:08 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
c1c356fa30 reflect changes in eigenvects code 2008-06-26 05:50:02 +00:00
Greg Landrum
64d21b0e6a properly support FF dimensions other than 3 2008-01-04 07:22:27 +00:00
Greg Landrum
0e456c8afa DistGeom/ and
GraphMol/DistGeomHelpers/: 
  Support generating random initial coordinates of atoms as an alternative to embedding. This has so far only been tested on windows (all tests pass) and it needs to be optimized (particularly force field parameters). 
  Other changes here are primarily cosmetic code cleanups.
2007-12-29 06:16:39 +00:00
Greg Landrum
8cf2d4f6c0 minor cleanup/polishing changes 2006-11-22 05:32:18 +00:00
Santosh Putta
e582071e05 changes to enable chiral embedding of points 2006-11-22 00:56:56 +00:00
Santosh Putta
9bb9b8fc91 PointPtrVect changed to Point3DPtrVect 2006-10-19 23:26:15 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00