13 Commits

Author	SHA1	Message	Date
Paolo Tosco	dbaff21056	- fixed a few missing "const" declarations on "get" functions	2016-02-21 21:24:56 +00:00
Greg Landrum	e08e0d16d8	first pass, using google style	2015-11-14 14:58:11 +01:00
Brian Kelley	fb84c9f0b7	Switches to URANGE_CHECK when appropriate	2015-10-18 21:14:02 -04:00
Riccardo Vianello	7c346d7c2e	Code/RDBoost/Exceptions.h moved to Code/RDGeneral	2015-03-16 22:31:48 +01:00
Greg Landrum	60a68669da	remove more clang warnings	2013-12-02 04:46:46 +01:00
Greg Landrum	9c7369b8a4	some cleanup	2013-10-16 03:40:34 +02:00
ptosco	865175104b	- added getters/setters for bond lengths, angles, dihedrals ... in the MolTransforms namespace: * getBondLength(conf, iAtomId, jAtomId) (only in this case, atoms need not be covalently bonded) * setBondLength(conf, iAtomId, jAtomId, value) * getAngleRad(conf, iAtomId, jAtomId, kAtomId) * setAngleRad(conf, iAtomId, jAtomId, kAtomId, value) * getAngleDeg(conf, iAtomId, jAtomId, kAtomId) * setAngleDeg(conf, iAtomId, jAtomId, kAtomId, value) * getDihedralRad(conf, iAtomId, jAtomId, kAtomId, lAtomId) * setDihedralRad(conf, iAtomId, jAtomId, kAtomId, lAtomId, value) * getDihedralDeg(conf, iAtomId, jAtomId, kAtomId, lAtomId) * setDihedralDeg(conf, iAtomId, jAtomId, kAtomId, lAtomId, value) - added the corresponding Python wrappers in rdMolTransforms (same prototype as C++; as usual all Python methods have an uppercase initial) - added relevant C++/Python tests	2013-10-15 11:59:08 +02:00
Greg Landrum	3b3d44db16	remove exe property from source files	2011-01-13 04:22:56 +00:00
Greg Landrum	f3fbef45c5	update copyright statements	2010-09-26 17:04:37 +00:00
Greg Landrum	84bcc0813c	reflect changes in eigenvects code	2008-06-26 05:50:24 +00:00
Santosh Putta	3061511f68	All typedefs based on points move to point.h - dependancies updated here	2006-10-19 23:37:59 +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