From 8e9e06a644d818e7a827a89acbeda4d0abd000ff Mon Sep 17 00:00:00 2001
From: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date: Thu, 25 Oct 2018 11:24:14 +0200
Subject: [PATCH] header for final state dump lists bins

---
 README.md  | 1 -
 src/lib.rs | 6 ++----
 2 files changed, 2 insertions(+), 5 deletions(-)

diff --git a/README.md b/README.md
index fdeb7c3..5e0acbe 100644
--- a/README.md
+++ b/README.md
@@ -22,7 +22,6 @@ The example folder contains input and output files for two simple test systems:
 
 TODO
 ---
-- calculate bin count only once
 - Multithreading (?)
 - Error analysis / bootstrapping
 - Better error messages during file I/O
diff --git a/src/lib.rs b/src/lib.rs
index 51b3bfb..9c2f978 100644
--- a/src/lib.rs
+++ b/src/lib.rs
@@ -181,15 +181,13 @@ fn calc_free_energy(ds: &Dataset, P: &[f64]) -> Vec<f64> {
     free_energy
 }
 
-// TODO print nice headers for N dimensions
 fn dump_state(ds: &Dataset, F: &[f64], F_prev: &[f64], P: &[f64], A: &[f64]) {
 	let out = std::io::stdout();
     let mut lock = out.lock();
 	writeln!(lock, "# PMF");
-	writeln!(lock, "#x\t\tFree Energy\t\tP(x)");
+	writeln!(lock, "#bin\t\tFree Energy\t\tP(x)");
 	for bin in 0..ds.num_bins {
-		let x = ds.get_coords_for_bin(bin)[0];
-		writeln!(lock, "{:9.5}\t{:9.5}\t{:9.5}", x, A[bin], P[bin]);
+		writeln!(lock, "{:9.5}\t{:9.5}\t{:9.5}", bin, A[bin], P[bin]);
 	}
 	writeln!(lock, "# Bias offsets");
 	writeln!(lock, "#Window\t\tF\t\tdF");