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partial io for multidimensional WHAM

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Daniel Bauer
2018-10-13 15:07:06 +02:00
parent 6450839c4a
commit 29d2dd2b03
4 changed files with 73 additions and 45 deletions
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22
src/main.rs
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@@ -13,17 +13,29 @@ fn cli() -> Result<Config, Box<Error>> {
let yaml = load_yaml!("cli.yml");
let matches = App::from_yaml(yaml).get_matches();
let metadata_file = matches.value_of("metadata").unwrap().to_string();
let hist_min: f64 = matches.value_of("min_hist").unwrap().parse()?;
let hist_max: f64 = matches.value_of("max_hist").unwrap().parse()?;
let num_bins: usize = matches.value_of("bins").unwrap().parse()?;
let verbose: bool = matches.is_present("verbose");
let temperature: f64 = matches.value_of("temperature").unwrap().parse()?;
let tolerance: f64 = matches.value_of("tolerance").unwrap_or("0.000001").parse()?;
let max_iterations: usize = matches.value_of("iterations").unwrap_or("100000").parse()?;
let cyclic: bool = matches.is_present("cyclic");
let output = matches.value_of("output").unwrap_or("wham.out").to_string();
let cyclic: bool = matches.is_present("cyclic");
Ok(wham::Config{metadata_file, hist_min, hist_max, num_bins,
let hist_min: Vec<f64> = matches.value_of("min_hist").unwrap()
.split(':').map(|x| { x.parse().unwrap() }).collect();
let hist_max: Vec<f64> = matches.value_of("max_hist").unwrap()
.split(':').map(|x| { x.parse().unwrap() }).collect();
let num_bins: Vec<usize> = matches.value_of("bins").unwrap()
.split(':').map(|x| { x.parse().unwrap() }).collect();
if num_bins.len() != hist_max.len() || num_bins.len() != hist_max.len() {
eprintln!("Input dimensions do not match (min: {}, max: {}, bins: {})",
hist_min.len(), hist_max.len(), num_bins.len());
process::exit(1);
}
let dimens = num_bins.len();
Ok(wham::Config{metadata_file, hist_min, hist_max, num_bins, dimens,
verbose, tolerance, max_iterations, temperature, cyclic, output})
}