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WHAM works in N dimensions

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This commit is contained in:
Daniel Bauer
2018-10-14 11:36:10 +02:00
parent 29d2dd2b03
commit 59a6cc072d
3 changed files with 138 additions and 106 deletions
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13
src/lib.rs
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@@ -1,8 +1,5 @@
#![allow(non_snake_case)]
#[macro_use]
extern crate scan_fmt;
pub mod io;
pub mod histogram;
@@ -55,9 +52,7 @@ fn calc_bin_probability(bin: usize, ds: &Dataset, F: &Vec<f64>) -> f64 {
let mut bin_count: f64 = 0.0;
for window in 0..ds.num_windows {
let h: &Histogram = &ds.histograms[window];
if let Some(count) = h.get_bin_count(bin) {
bin_count += count;
}
bin_count += h.bins[bin];
let bias = ds.calc_bias(bin, window);
let bias_offset = ((F[window] - bias) / ds.kT).exp();
denom_sum += (h.num_points as f64) * bias_offset;
@@ -245,7 +240,7 @@ fn dump_state(ds: &Dataset, F: &Vec<f64>, F_prev: &Vec<f64>, P: &Vec<f64>, A: &V
println!("# PMF");
println!("#x\t\tFree Energy\t\tP(x)");
for bin in 0..ds.num_bins {
let x = ds.get_x_for_bin(bin);
let x = ds.get_coords_for_bin(bin)[0]; // TODO
println!("{:9.5}\t{:9.5}\t{:9.5}", x, A[bin], P[bin]);
}
println!("# Bias offsets");
@@ -274,8 +269,8 @@ mod tests {
}
fn create_test_ds() -> Dataset {
let h1 = Histogram::new(0, 2, 10, vec![3.0, 4.0, 3.0]);
let h2 = Histogram::new(0, 3, 20, vec![3.0, 2.0, 5.0, 10.0]);
let h1 = Histogram::new(10, vec![0.0, 0.0, 3.0, 4.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]);
let h2 = Histogram::new(20, vec![0.0, 0.0, 0.0, 3.0, 2.0, 5.0, 10.0, 0.0, 0.0, 0.0, 0.0]);
Dataset::new(4, 1.0, 0.0, 4.0, vec![1.0, 2.0], vec![10.0, 10.0], 2.479, vec![h1, h2], false)
}