81 Commits

Author	SHA1	Message	Date
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	b07c88ddf8	integration tests	2018-10-15 00:23:28 +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	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	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	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	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	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	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	6ee8eea1ab	fix WHAM calculation by correctly setting F[0] to 0	2018-10-06 00:12:38 +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
danijoo	d190cd07da	init	2018-10-03 19:07:41 +02:00