5 Commits

Author	SHA1	Message	Date
Paolo Tosco	1c3a03961d	- fixed a bug which caused the MMFF parameterization code ... to segfault when a system not listed in the MMFFBndk table was found. THe Herschbach-Laurie fallback according to MMFF.V was implemented and a relevant test was added in testMMFFHelpers.cpp	2014-08-18 16:11:03 +01:00
ptosco	8ed92e222a	- fixed a weakness in the angular restraint code which misbehaved ... in case ranges involving negative angles were given as input	2014-05-10 20:53:17 +01:00
ptosco	ec8eb5a1bf	- Changed all occurrences of RDKit::PI into M_PI ... - added #ifdef M_PI (...) #endif in all relevant places - made length() and sqLength() method consistent with respect to usage of pow(x, 2) vs x*x in Code/Geometry/point.h - removed gzip-related boost.iostreams dependency and replaced with portable "cmake -E tar xzf" command in Code/ForceField/MMFF/CMakeLists.txt	2013-09-20 17:45:41 +02:00
Greg Landrum	f4efe253cb	get windows builds working	2013-09-20 04:46:49 +01:00
ptosco	3f4297fa44	Created a new MMFF branch. I moved some files/folders from ... Code/ForceField and Code/GraphMol/ForceFieldHelpers to the respective UFF subfolders since from now on UFF will not be the only available force field anymore. I updated the relevant CMakeLists.txt files accordingly. Paolo	2013-08-18 09:11:29 +02:00