12 Commits

Author	SHA1	Message	Date
Greg Landrum	88ce84aa9c	certainly should not be including the chiral tag itself in the comparison	2014-08-23 09:46:35 +02:00
Greg Landrum	4a4d724466	hanoi tests passing again	2014-08-23 03:22:09 +02:00
Greg Landrum	3a9169d642	bug fix from Roger	2014-08-23 02:01:28 +02:00
Greg Landrum	ee66d4e068	backup commit	2014-08-08 06:44:56 +02:00
Greg Landrum	787d9d4c89	some less successful experiments with the node changed optimization added, but commented out	2014-07-31 04:34:25 +02:00
Greg Landrum	3edfafec87	about ready to add and tests the node-changed optimization	2014-07-30 03:34:39 +02:00
Greg Landrum	9906fd7842	get ready for the node changed optimization	2014-07-29 04:48:22 +02:00
Greg Landrum	a01f3fc042	rename to rankMolAtoms; add breakTies option	2014-07-27 07:44:34 +02:00
Greg Landrum	faf805f9cc	get cleverer about atom comparison	2014-07-26 08:38:23 +02:00
Greg Landrum	c4b46e6677	basic functionality done; basic testing done; time for larger-scale tests and performance comparison	2014-07-25 05:52:10 +02:00
Greg Landrum	d3ab885b8a	the random int vector test no longer passes, but we now have a lot of molecule stuff working (basic class assignment at least	2014-07-24 14:17:04 +02:00
Greg Landrum	172bc897a8	At this point the Hanoi sort works. ... The most highly optimized version still infinite loops in my test cases, so it is #if 0'ed out. Starting to move on to actually doing the partition assignment and refinement, but it's good to get this backup commit in first.	2014-07-24 10:47:44 +02:00