diff --git a/Cargo.lock b/Cargo.lock index 9d3eb6e..bfc91ef 100644 --- a/Cargo.lock +++ b/Cargo.lock @@ -362,7 +362,7 @@ checksum = "cccddf32554fecc6acb585f82a32a72e28b48f8c4c1883ddfeeeaa96f7d8e519" [[package]] name = "wham" -version = "1.1.0" +version = "1.1.1" dependencies = [ "assert_approx_eq", "clap", diff --git a/Cargo.toml b/Cargo.toml index 608e5a5..d4dbe7e 100644 --- a/Cargo.toml +++ b/Cargo.toml @@ -1,6 +1,6 @@ [package] name = "wham" -version = "1.1.0" +version = "1.1.1" authors = ["Daniel Bauer "] description = "An implementation of the weighted histogram analysis method" license = "GPL-3.0" diff --git a/src/cli.yml b/src/cli.yml index 438a76c..ca76a2f 100644 --- a/src/cli.yml +++ b/src/cli.yml @@ -1,5 +1,5 @@ name: wham -version: "1.1.0" +version: "1.1.1" author: D. Bauer about: | 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. diff --git a/src/io.rs b/src/io.rs index 6d4355a..e39265d 100644 --- a/src/io.rs +++ b/src/io.rs @@ -172,12 +172,10 @@ fn get_convdt_boundaries(timeseries: &[f64], cfg: &Config) -> Vec<(f64, f64)> { if first_timestep < cfg.start { first_timestep = cfg.start; } - println!("{} to {} with dt={}", first_timestep, last_timestep, cfg.convdt); if cfg.convdt == 0.0 { vec![(0.0, last_timestep)] } else { let intervals: usize = ((last_timestep - first_timestep) / cfg.convdt).ceil() as usize; - println!("{:?}", intervals); (1..intervals+1).map(|i| { i as f64 * cfg.convdt + first_timestep }).map(|end| { (first_timestep, end) }).collect() diff --git a/tests/examples.rs b/tests/examples.rs index 783b453..f26de39 100644 --- a/tests/examples.rs +++ b/tests/examples.rs @@ -66,4 +66,4 @@ mod integration { let output_len = String::from_utf8_lossy(&output.stdout).len(); assert_eq!(output_len, 0); } -} \ No newline at end of file +}