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buffer state dumps and write results

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This commit is contained in:
Daniel Bauer
2018-10-14 11:49:39 +02:00
parent 66f9ed2491
commit f8b073f120
2 changed files with 14 additions and 10 deletions
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9
src/io.rs
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@@ -3,7 +3,7 @@ use super::histogram::Histogram;
use super::Config;
use std::fs::File;
use std::io::prelude::*;
use std::io::BufReader;
use std::io::{BufReader,BufWriter};
use k_B;
use std::process;
use std::option::Option;
@@ -176,13 +176,14 @@ fn read_window_file(window_file: &str, cfg: &Config) -> Option<Histogram> {
// TODO multidimensional output
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, "#{}\t{}\t{}", "x", "Free Energy", "Probability"); // TODO better format (coord1, coord2..)
let output = File::create(out_file)?;
let mut buf = BufWriter::new(output);
writeln!(buf, "#{}\t{}\t{}", "x", "Free Energy", "Probability"); // TODO better format (coord1, coord2..)
for bin in 0..free.len() {
let coords = ds.get_coords_for_bin(bin);
let coords_str: String = coords.iter().map(|c| {format!("{:8.6}", c)})
.collect::<Vec<String>>().join("\t");
writeln!(output, "{}\t{:8.6}\t{:8.6}", coords_str, free[bin], prob[bin])?;
writeln!(buf, "{}\t{:8.6}\t{:8.6}", coords_str, free[bin], prob[bin])?;
}
Ok(())
}