mirror of
https://github.com/dnlbauer/WHAM.git
synced 2026-09-11 06:35:30 +00:00
remove some code smell
This commit is contained in:
11
src/io.rs
11
src/io.rs
@@ -46,7 +46,7 @@ pub fn read_data(cfg: &Config) -> Result<Dataset> {
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let line = l.chain_err(|| "Failed to read line")?;
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// skip comments and empty lines
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if line.starts_with("#") || line.len() == 0 {
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if line.starts_with('#') || line.is_empty() {
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continue;
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}
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@@ -79,7 +79,7 @@ pub fn read_data(cfg: &Config) -> Result<Dataset> {
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}
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}
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if histograms.len() > 0 {
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if !histograms.is_empty() {
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Ok(Dataset::new(num_bins, dimens_length, bin_width, cfg.hist_min.clone(), cfg.hist_max.clone(), bias_pos, bias_fc, kT, histograms, cfg.cyclic))
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} else {
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bail!("Histogram has no datapoints.")
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@@ -174,14 +174,16 @@ fn read_window_file(window_file: &str, cfg: &Config) -> Result<Histogram> {
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}
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// Write WHAM calculation results to out_file.
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pub fn write_results(out_file: &str, ds: &Dataset, free: &Vec<f64>, free_std: &Vec<f64>, prob: &Vec<f64>, prob_std: &Vec<f64>) -> Result<()> {
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pub fn write_results(out_file: &str, ds: &Dataset, free: &[f64],
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free_std: &[f64], prob: &[f64], prob_std: &[f64]) -> Result<()> {
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let output = File::create(out_file)
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.chain_err(|| format!("Failed to create file with path {}", out_file))?;
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let mut buf = BufWriter::new(output);
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let header: String = (0..ds.dimens_lengths.len()).map(|d| format!("coord{}", d+1))
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.collect::<Vec<String>>().join(" ");
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writeln!(buf, "#{} {} {} {} {}", header, "Free Energy", "+/-", "Probability", "+/-");
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writeln!(buf, "#{} {} {} {} {}",
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header, "Free Energy", "+/-", "Probability", "+/-").unwrap();
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for bin in 0..free.len() {
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let coords = ds.get_coords_for_bin(bin);
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@@ -200,6 +202,7 @@ mod tests {
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fn cfg() -> Config {
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Config {
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metadata_file: "example/1d_cyclic/metadata.dat".to_string(),
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hist_min: vec![-3.14],
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hist_max: vec![3.14],
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num_bins: vec![10],
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