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 { 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");