From f8b073f1201c53c4625bbae758f74677f40ceb27 Mon Sep 17 00:00:00 2001
From: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date: Sun, 14 Oct 2018 11:49:39 +0200
Subject: [PATCH] buffer state dumps and write results

---
 src/io.rs  |  9 +++++----
 src/lib.rs | 15 +++++++++------
 2 files changed, 14 insertions(+), 10 deletions(-)

diff --git a/src/io.rs b/src/io.rs
index a6b89f0..d1a172f 100644
--- a/src/io.rs
+++ b/src/io.rs
@@ -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(())
 }
diff --git a/src/lib.rs b/src/lib.rs
index ec418e7..a2c37db 100644
--- a/src/lib.rs
+++ b/src/lib.rs
@@ -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());
 	}
 }