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38 Commits

Author SHA1 Message Date
Daniel Bauer
c9e18ebda9 Squashed commit of the following: 
commit eaebf0dcbb259decbc0d8f5bbffa62244303f6c7
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Sat Jul 17 14:12:30 2021 +0200

    error for empty timeseries

commit 1fe5383c5079ca6c0ad102d4e2cb32d5b1227e80
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Sat Jul 17 14:09:13 2021 +0200

    refractored convdt slices calculation

commit 0b1fb7fb6a72edc50b013b59623551b2ccab6913
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Sat Jul 17 13:27:59 2021 +0200

    fix histogram building without convdt

commit f9882ca4cece57451cd2971d0993a2d3621b0cdf
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Sat Jul 17 12:53:06 2021 +0200

    fix tests not compiling

commit e6550e20bde3824f8199432b08777be41fc79fa8
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Sat Jul 17 12:43:36 2021 +0200

    refractoring

commit 18c77a9b6694d491ef23cebb3918ccda8fcc44a5
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Fri Jul 16 08:16:34 2021 +0200

    run and output for multiple datasets

commit 069f318f72207c416387007435eeff9867494e7a
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Fri Jul 16 07:58:01 2021 +0200

    cleanup io.rs

commit 10efa428a0c6bf490c9f2d7a4c1df185de402a11
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 15 19:27:22 2021 +0200

    parse multiple datasets with convdt
 2021-07-17 14:14:25 +02:00
Daniel Bauer
8a88d7742a remove gsl 2020-10-26 10:20:41 +01:00
Daniel Bauer
d7eea7aa03 uncorr flag 2020-10-25 19:07:33 +01:00
Daniel Bauer
3d93693eac calculate autocorrelation stats_ineff and tau 2020-10-25 18:38:25 +01:00
Daniel Bauer
7b39d603bd remove unneccessary parameter in bootstrapping function 2020-09-15 15:32:05 +02:00
Daniel Bauer
fbdb451f6b print less 2020-03-11 09:40:01 +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
08e7c93327 seedable rng 2020-03-08 12:29:52 +01:00
Daniel Bauer
d758c843d8 possibility to truncate timeseries with --start/stop cli arguments 2018-12-04 16:56:43 +01:00
Daniel Bauer
6ed0e4c49c Multithreading 2018-11-18 12:04:27 +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
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
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
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
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
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
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
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
danijoo
d190cd07da init 2018-10-03 19:07:41 +02:00