66 Commits

Author	SHA1	Message	Date
Daniel Bauer	2f93b77879	update rand lib	2020-10-24 20:35:06 +02:00
Daniel Bauer	7b39d603bd	remove unneccessary parameter in bootstrapping function	2020-09-15 15:32:05 +02:00
Daniel Bauer	dc218df051	calculate SE of A directly	2020-09-15 14:48:36 +02:00
Daniel Bauer	1e27cfd457	report standard error (SE) instead of standard deviations	2020-09-15 14:10:48 +02:00
Daniel Bauer	fbdb451f6b	print less	2020-03-11 09:40:01 +01:00
Daniel Bauer	d4119b2fae	clean code (2)	2020-03-11 09:31:48 +01:00
Daniel Bauer	b9f6b24b20	clean code	2020-03-10 09:44:32 +01:00
Daniel Bauer	5390b089ac	remove some code smell	2020-03-09 10:05:36 +01:00
Daniel Bauer	a4f3b3091c	test bootstrapping	2020-03-08 12:39:41 +01:00
Daniel Bauer	08e7c93327	seedable rng	2020-03-08 12:29:52 +01:00
Daniel Bauer	936cbe1c58	add pi to min/max	2020-03-08 11:42:47 +01:00
Daniel Bauer	cd7bea063f	non-cyclic 1d test	2020-03-07 21:10:31 +01:00
Daniel Bauer	aca4265a02	fix an IOB when a timeseries value is exactly on the upper histogram boundary	2018-12-06 11:40:26 +01:00
Daniel Bauer	d758c843d8	possibility to truncate timeseries with --start/stop cli arguments	2018-12-04 16:56:43 +01:00
Daniel Bauer	99f2c9069d	cleanup + version	2018-11-30 13:06:58 +01:00
Daniel Bauer	c03be1723e	better error messages when reading timeseries	2018-11-30 12:58:24 +01:00
Daniel Bauer	6ed0e4c49c	Multithreading	2018-11-18 12:04:27 +01:00
Daniel Bauer	814230be18	fix unit tests	2018-11-13 10:36:15 +01:00
Daniel Bauer	fe5ff0a9af	commenting	2018-11-13 09:32:20 +01:00
Daniel Bauer	cffa9158d0	error_analysis warnings resolved	2018-11-13 09:23:02 +01:00
Daniel Bauer	fc776fd40e	bootstrapping	2018-11-13 09:20:11 +01:00
Daniel Bauer	b86a9df7fb	remove TODO/comments	2018-11-13 09:19:17 +01:00
Daniel Bauer	93cd0d1a71	moved wham evaluation out of run function	2018-11-05 10:22:26 +01:00
Daniel Bauer	78c077a6f2	improved I/O error messages	2018-11-03 18:27:48 +01:00
Daniel Bauer	344066cdb8	version 0.9	2018-10-25 11:47:30 +02:00
Daniel Bauer	7773ec6c77	remove todo	2018-10-25 11:28:57 +02:00
Daniel Bauer	8e9e06a644	header for final state dump lists bins	2018-10-25 11:24:14 +02:00
Daniel Bauer	b40ad9b516	calculate total bin count during i/o	2018-10-22 10:01:34 +02:00
Daniel Bauer	c440f46a82	fix multidimensional io	2018-10-21 14:42:03 +02:00
Daniel Bauer	429224ff3f	README	2018-10-21 14:23:05 +02:00
Daniel Bauer	a80b30ceca	removed old test for histograms	2018-10-21 14:21:55 +02:00
Daniel Bauer	05f4815c11	fix io tests	2018-10-21 14:15:30 +02:00
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	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	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