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remove some debug statements

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This commit is contained in:
Daniel Bauer
2021-07-19 08:32:38 +02:00
parent c05becea22
commit 2c565dee28
5 changed files with 4 additions and 6 deletions
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2
Cargo.lock generated
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@@ -362,7 +362,7 @@ checksum = "cccddf32554fecc6acb585f82a32a72e28b48f8c4c1883ddfeeeaa96f7d8e519"
[[package]] [[package]]
name = "wham" name = "wham"
version = "1.1.0" version = "1.1.1"
dependencies = [ dependencies = [
"assert_approx_eq", "assert_approx_eq",
"clap", "clap",

2
Cargo.toml
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@@ -1,6 +1,6 @@
[package] [package]
name = "wham" name = "wham"
version = "1.1.0" version = "1.1.1"
authors = ["Daniel Bauer <bauer@cbs.tu-darmstadt.de>"] authors = ["Daniel Bauer <bauer@cbs.tu-darmstadt.de>"]
description = "An implementation of the weighted histogram analysis method" description = "An implementation of the weighted histogram analysis method"
license = "GPL-3.0" license = "GPL-3.0"

2
src/cli.yml
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@@ -1,5 +1,5 @@
name: wham name: wham
version: "1.1.0" version: "1.1.1"
author: D. Bauer <bauer@cbs.tu-darmstadt.de> author: D. Bauer <bauer@cbs.tu-darmstadt.de>
about: | 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. 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.

2
src/io.rs
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@@ -172,12 +172,10 @@ fn get_convdt_boundaries(timeseries: &[f64], cfg: &Config) -> Vec<(f64, f64)> {
if first_timestep < cfg.start { if first_timestep < cfg.start {
first_timestep = cfg.start; first_timestep = cfg.start;
} }
println!("{} to {} with dt={}", first_timestep, last_timestep, cfg.convdt);
if cfg.convdt == 0.0 { if cfg.convdt == 0.0 {
vec![(0.0, last_timestep)] vec![(0.0, last_timestep)]
} else { } else {
let intervals: usize = ((last_timestep - first_timestep) / cfg.convdt).ceil() as usize; let intervals: usize = ((last_timestep - first_timestep) / cfg.convdt).ceil() as usize;
println!("{:?}", intervals);
(1..intervals+1).map(|i| { (1..intervals+1).map(|i| {
i as f64 * cfg.convdt + first_timestep i as f64 * cfg.convdt + first_timestep
}).map(|end| { (first_timestep, end) }).collect() }).map(|end| { (first_timestep, end) }).collect()