123 Commits

This Branch

This Branch

All Branches

Author	SHA1	Message	Date
Daniel Bauer	ac846e906f	fix unit tests for bias	2018-10-07 11:00:29 +02:00
Daniel Bauer	982cf9bad3	example wham output	2018-10-06 13:56:40 +02:00
Daniel Bauer	96365a3b4e	store final PMF in a file	2018-10-06 13:51:02 +02:00
Daniel Bauer	9bbd5b5d7a	renames histogramset to dataset	2018-10-06 12:34:53 +02:00
Daniel Bauer	206ff97e91	readme	2018-10-06 12:31:15 +02:00
Daniel Bauer	be02724322	Merge branch 'cyclic'	2018-10-06 12:30:28 +02:00
Daniel Bauer	05c795b83c	moved bias calculation methods to histogram and implemented cyclic conditions	2018-10-06 12:30:19 +02:00
Daniel Bauer	c8b8e29c9c	nd	2018-10-06 11:31:05 +02:00
Daniel Bauer	1caf7f6c63	fix data read	2018-10-06 11:30:13 +02:00
Daniel Bauer	0dc8e90c02	cleaned some io code	2018-10-06 11:05:14 +02:00
Daniel Bauer	bab1046d1a	add file extension to example files	2018-10-06 00:32:31 +02:00
Daniel Bauer	b9c96c56a3	smaller example files	2018-10-06 00:27:47 +02:00
Daniel Bauer	0397d0311f	readme	2018-10-06 00:15:15 +02:00
Daniel Bauer	6ee8eea1ab	fix WHAM calculation by correctly setting F[0] to 0	2018-10-06 00:12:38 +02:00
Daniel Bauer	03f8624e58	make metadata files relative	2018-10-06 00:11:48 +02:00
Daniel Bauer	2d9159d3a3	use full metadata file	2018-10-06 00:11:34 +02:00
Daniel Bauer	1ec2f3ac45	dump state periodically	2018-10-05 21:09:50 +02:00
Daniel Bauer	530ae7b7be	remove unused import	2018-10-05 20:55:12 +02:00
Daniel Bauer	41117084e2	better default values for tolerance and max iterations	2018-10-05 20:24:14 +02:00
Daniel Bauer	caff5ada74	window files are now relative to metadata.dat	2018-10-05 20:18:45 +02:00
Daniel Bauer	a08c0dd228	added example files (dialanine angle)	2018-10-05 20:18:21 +02:00
danijoo	4ee4b13055	remove linked repo	2018-10-03 19:08:32 +02:00
danijoo	d190cd07da	init	2018-10-03 19:07:41 +02:00