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Author	SHA1	Message	Date
Daniel Bauer	65a3306e36	perform unneeded filter	2018-10-18 01:14:12 +02:00
Daniel Bauer	f8cc8b853c	iterate F without counter for convergence check	2018-10-18 01:08:32 +02:00
Daniel Bauer	a13ebded6d	Merge branch 'precalc'	2018-10-18 01:03:39 +02:00
Daniel Bauer	c835520bf4	comments and code cleanup	2018-10-18 01:03:29 +02:00
Daniel Bauer	6b9661bd13	use exp(F) and exp(U) for wham iterations - huge performance increase!	2018-10-18 00:13:54 +02:00
Daniel Bauer	b064ecea6d	calc exp(F/kT) instead of F for each window	2018-10-17 10:21:19 +02:00
Daniel Bauer	40bb99a612	cache exp(-U/kT) instead of U	2018-10-17 10:20:48 +02:00
Daniel Bauer	7fd78fc2a5	normalize P for final dump/output	2018-10-16 22:52:08 +02:00
Daniel Bauer	0cdf300415	gitignore	2018-10-16 21:26:43 +02:00
Daniel Bauer	764804d06f	set optlevel and cpu-target=native	2018-10-15 11:19:41 +02:00
Daniel Bauer	b07c88ddf8	integration tests	2018-10-15 00:23:28 +02:00
Daniel Bauer	8b6feced20	smaller example files	2018-10-15 00:03:47 +02:00
Daniel Bauer	83b3b46cc1	ignore failing tests for now. TODO!	2018-10-14 22:55:42 +02:00
Daniel Bauer	7a371b9bb2	small performance improvments?	2018-10-14 22:46:15 +02:00
Daniel Bauer	1da5bc7000	output example	2018-10-14 22:31:27 +02:00
Daniel Bauer	652b6c5c81	use slices instead of vector references	2018-10-14 15:49:00 +02:00
Daniel Bauer	4f3324a057	fix timeseries read in	2018-10-14 13:58:32 +02:00
Daniel Bauer	22fa7709bb	cli documentation	2018-10-14 13:58:19 +02:00
Daniel Bauer	6d4160cee6	reuse allocated string for timeseries read	2018-10-14 11:53:44 +02:00
Daniel Bauer	f8b073f120	buffer state dumps and write results	2018-10-14 11:49:39 +02:00
Daniel Bauer	66f9ed2491	Merge branch 'multidimensional'	2018-10-14 11:38:57 +02:00
Daniel Bauer	59a6cc072d	WHAM works in N dimensions	2018-10-14 11:36:10 +02:00
Daniel Bauer	29d2dd2b03	partial io for multidimensional WHAM	2018-10-13 15:07:06 +02:00
Daniel Bauer	182a7f10a8	gitignore update	2018-10-11 21:06:31 +02:00
Daniel Bauer	6450839c4a	example folders	2018-10-11 20:35:41 +02:00
Daniel Bauer	35e0fbf065	made some field private	2018-10-08 23:02:50 +02:00
Daniel Bauer	88d9146911	use 64 bit floats	2018-10-08 10:13:19 +02:00
Daniel Bauer	23085ab6f1	small performance improvements	2018-10-08 09:48:22 +02:00
Daniel Bauer	5ea437db82	Merge branch 'bias_cache2'	2018-10-07 11:03:49 +02:00
Daniel Bauer	5362a368fc	cache bias values in Histograms	2018-10-07 11:03:35 +02:00
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