9 Commits

Author SHA1 Message Date
Brian Kelley
7488840ac4 Fix/urange check (#1506)
* Fixes atom documentation

* Fixes #1461

This is a complicated one.  Basically URANGE_CHECK when
used on unsigned integers has a problem when the size of
the range it’s checking is 0.  The standard operations is
to check

URANGE(num, size-1)

Which (for unsigned integers) obviously rolls over.

This fixes all usage cases to be

URANGE(num+1, size)

And fixes the bugs found.  (addBond and the mmff tests)

* Fixes #1461 - Updates URANGE_CHECK to be 0<=x<hi
2017-09-11 21:17:33 +02:00
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
Greg Landrum
79518c9a6f Fixes #568 2015-08-17 04:24:58 +02:00
Greg Landrum
1449a7657c get the embedding more robust in crowded chiral molecules 2009-04-20 16:37:59 +00:00
Greg Landrum
05f390fe6d rename EmbedObject.h -> ChiralSet.h and clean it up a bit 2008-05-18 05:14:40 +00:00
Greg Landrum
a643a9913a dos2unix and untabify... sigh 2008-05-18 05:06:57 +00:00
Greg Landrum
8cf2d4f6c0 minor cleanup/polishing changes 2006-11-22 05:32:18 +00:00
Santosh Putta
a7586687de Force field terms used for chiral embedding 2006-11-22 00:55:39 +00:00