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https://github.com/dnlbauer/WHAM.git
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remove some debug statements
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@@ -1,5 +1,5 @@
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name: wham
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version: "1.1.0"
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version: "1.1.1"
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author: D. Bauer <bauer@cbs.tu-darmstadt.de>
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about: |
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wham is a fast implementation of the weighted histogram analysis method (WHAM) written in Rust. It currently supports potential of mean force (PMF) calculations in multiple dimensions at constant temperature.
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@@ -172,12 +172,10 @@ fn get_convdt_boundaries(timeseries: &[f64], cfg: &Config) -> Vec<(f64, f64)> {
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if first_timestep < cfg.start {
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first_timestep = cfg.start;
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}
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println!("{} to {} with dt={}", first_timestep, last_timestep, cfg.convdt);
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if cfg.convdt == 0.0 {
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vec![(0.0, last_timestep)]
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} else {
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let intervals: usize = ((last_timestep - first_timestep) / cfg.convdt).ceil() as usize;
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println!("{:?}", intervals);
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(1..intervals+1).map(|i| {
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i as f64 * cfg.convdt + first_timestep
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}).map(|end| { (first_timestep, end) }).collect()
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