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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(())
}

15
src/lib.rs
View File

@@ -8,6 +8,7 @@ use std::result::Result;
use histogram::{Dataset,Histogram};
use std::f64;
use std::fmt;
use std::io::prelude::*;
#[allow(non_upper_case_globals)]
static k_B: f64 = 0.0083144621; // kJ/mol*K
@@ -237,16 +238,18 @@ pub fn run(cfg: &Config) -> Result<(), Box<Error>>{
}
fn dump_state(ds: &Dataset, F: &Vec<f64>, F_prev: &Vec<f64>, P: &Vec<f64>, A: &Vec<f64>) {
println!("# PMF");
println!("#x\t\tFree Energy\t\tP(x)");
let out = std::io::stdout();
let mut lock = out.lock();
writeln!(lock, "# PMF");
writeln!(lock, "#x\t\tFree Energy\t\tP(x)");
for bin in 0..ds.num_bins {
let x = ds.get_coords_for_bin(bin)[0]; // TODO
println!("{:9.5}\t{:9.5}\t{:9.5}", x, A[bin], P[bin]);
writeln!(lock, "{:9.5}\t{:9.5}\t{:9.5}", x, A[bin], P[bin]);
}
println!("# Bias offsets");
println!("#Window\t\tF\t\tdF");
writeln!(lock, "# Bias offsets");
writeln!(lock, "#Window\t\tF\t\tdF");
for window in 0..ds.num_windows {
println!("{}\t{:9.5}\t{:8.8}", window, F[window], (F[window]-F_prev[window]).abs());
writeln!(lock, "{}\t{:9.5}\t{:8.8}", window, F[window], (F[window]-F_prev[window]).abs());
}
}