Commit Graph

67 Commits

Author SHA1 Message Date
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
Daniel Bauer
a08c0dd228 added example files (dialanine angle) 2018-10-05 20:18:21 +02:00
danijoo
4ee4b13055 remove linked repo 2018-10-03 19:08:32 +02:00
danijoo
d190cd07da init 2018-10-03 19:07:41 +02:00