bauer/WHAM
1
0
Fork 0
mirror of https://github.com/dnlbauer/WHAM.git synced 2026-09-10 22:25:31 +00:00
Code Issues Packages Projects Releases Wiki Activity
44 Commits 2 Branches 13 Tags
764804d06ffcd891621b999f5434b5caebe6947b
Commit Graph

27 Commits

Author SHA1 Message Date
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