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use 64 bit floats

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This commit is contained in:
Daniel Bauer
2018-10-08 10:13:19 +02:00
parent 23085ab6f1
commit 88d9146911
5 changed files with 67 additions and 67 deletions
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18
src/io.rs
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@@ -29,8 +29,8 @@ pub fn vprintln(s: String, verbose: bool) {
// Read input data into a histogram set by iterating over input files
// given in the metadata file
pub fn read_data(cfg: &Config) -> Option<Dataset> {
let mut bias_x0: Vec<f32> = Vec::new();
let mut bias_fc: Vec<f32> = Vec::new();
let mut bias_x0: Vec<f64> = Vec::new();
let mut bias_fc: Vec<f64> = Vec::new();
let mut histograms: Vec<Histogram> = Vec::new();
let kT = cfg.temperature * k_B;
let f = File::open(&cfg.metadata_file).unwrap_or_else(|x| {
@@ -45,7 +45,7 @@ pub fn read_data(cfg: &Config) -> Option<Dataset> {
if line.starts_with("#") || line.len() == 0 {
continue;
}
let (path, x0, k) = scan_fmt!(&line, "{} {} {}", String, f32, f32);
let (path, x0, k) = scan_fmt!(&line, "{} {} {}", String, f64, f64);
let path = get_relative_path(&cfg.metadata_file, &path.unwrap());
match read_window_file(&path, cfg) {
@@ -72,7 +72,7 @@ pub fn read_data(cfg: &Config) -> Option<Dataset> {
}
if histograms.len() > 0 {
let bin_width = (cfg.hist_max - cfg.hist_min)/(cfg.num_bins as f32);
let bin_width = (cfg.hist_max - cfg.hist_min)/(cfg.num_bins as f64);
Some(Dataset::new(cfg.num_bins, bin_width, cfg.hist_min, cfg.hist_max, bias_x0, bias_fc, kT, histograms, cfg.cyclic))
} else {
None
@@ -88,7 +88,7 @@ fn read_window_file(window_file: &str, cfg: &Config) -> Option<Histogram> {
let buf = BufReader::new(&f);
let mut global_hist = vec![0.0; cfg.num_bins];
let bin_width = (cfg.hist_max - cfg.hist_min)/(cfg.num_bins as f32);
let bin_width = (cfg.hist_max - cfg.hist_min)/(cfg.num_bins as f64);
for l in buf.lines() {
let line = l.unwrap();
// skip comments and empty lines
@@ -96,7 +96,7 @@ fn read_window_file(window_file: &str, cfg: &Config) -> Option<Histogram> {
continue;
}
let (_, x) = scan_fmt!(&line, "{} {}", f32, f32);
let (_, x) = scan_fmt!(&line, "{} {}", f64, f64);
match x {
Some(x) => {
@@ -130,12 +130,12 @@ fn read_window_file(window_file: &str, cfg: &Config) -> Option<Histogram> {
global_hist.truncate(max_bin+1);
global_hist.drain(..min_bin);
let num_points: f32 = global_hist.iter().sum();
let num_points: f64 = global_hist.iter().sum();
Some(Histogram::new(min_bin, max_bin, num_points as u32, global_hist))
}
}
pub fn write_results(out_file: &str, ds: &Dataset, free: &Vec<f32>, prob: &Vec<f32>) -> Result<(), Box<Error>> {
pub fn write_results(out_file: &str, ds: &Dataset, free: &Vec<f64>, prob: &Vec<f64>) -> Result<(), Box<Error>> {
let mut output = File::create(out_file)?;
writeln!(output, "#{:8}\t{:8}\t{:8}", "x", "Free Energy", "Probability");
for bin in 0..free.len() {
@@ -191,7 +191,7 @@ mod tests {
assert_eq!(cfg.num_bins, ds.num_bins);
assert_eq!(cfg.hist_min, ds.hist_min);
assert_eq!(cfg.hist_max, ds.hist_max);
let expected_bin_width = (cfg.hist_max - cfg.hist_min)/cfg.num_bins as f32;
let expected_bin_width = (cfg.hist_max - cfg.hist_min)/cfg.num_bins as f64;
assert_eq!(expected_bin_width, ds.bin_width);
// bias fields are private
// assert_eq!(vec![0.0, 1.0], ds.bias_x0);