bauer/WHAM
1
0
Fork 0
mirror of https://github.com/dnlbauer/WHAM.git synced 2026-09-11 06:35:30 +00:00
Code Issues Packages Projects Releases Wiki Activity

cache bias values in Histograms

Browse Source
This commit is contained in:
Daniel Bauer
2018-10-07 11:03:35 +02:00
parent ac846e906f
commit 5362a368fc
2 changed files with 44 additions and 17 deletions
Download Patch File Download Diff File Expand all files Collapse all files

7
src/io.rs
View File

@@ -192,9 +192,10 @@ mod tests {
assert_eq!(cfg.hist_min, ds.hist_min);
assert_eq!(cfg.hist_max, ds.hist_max);
let expected_bin_width = (cfg.hist_max - cfg.hist_min)/cfg.num_bins as f32;
assert_eq!(expected_bin_width, ds.bin_width);
assert_eq!(vec![0.0, 1.0], ds.bias_x0);
assert_eq!(vec![100.0, 200.0], ds.bias_fc);
assert_eq!(expected_bin_width, ds.bin_width);
// bias fields are private
// assert_eq!(vec![0.0, 1.0], ds.bias_x0);
// assert_eq!(vec![100.0, 200.0], ds.bias_fc);
assert_eq!(cfg.temperature * k_B, ds.kT);
assert_eq!(2, ds.histograms.len())
}