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calculate SE of A directly

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This commit is contained in:
Daniel Bauer
2020-09-15 14:48:36 +02:00
parent 1e27cfd457
commit dc218df051
2 changed files with 14 additions and 4 deletions
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16
src/error_analysis.rs
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@@ -1,7 +1,7 @@
use rand::{SeedableRng, StdRng, Rng};
use super::histogram::{Dataset};
use super::perform_wham;
use super::Config;
use super::{Config,calc_free_energy};
use rgsl::statistics;
// returns a set of num_windows continious weights by
@@ -51,8 +51,18 @@ pub fn run_bootstrap(cfg: &Config, ds: Dataset, P: &[f64], num_runs: usize) -> (
P_se[bin] = statistics::sd(&Ps, 1, num_runs)/(num_runs as f64).sqrt();
}
// SE of A by error propagation
let A_se = P_se.iter().zip(P.iter()).map(|(se,P)| ds.kT*1.0/P*se).collect();
// SE of A
let bootstrapped_As: Vec<Vec<f64>> = (0..num_runs).map(|x| {
let run_Ps = &bootstrapped_Ps[x];
calc_free_energy(&ds, run_Ps)
}).collect();
let mut A_se = vec![0.0; ds.num_bins];
for bin in 0..ds.num_bins {
let As = bootstrapped_As.iter().map(|window| window[bin]).collect::<Vec<f64>>();
A_se[bin] = statistics::sd(&As, 1, num_runs)/(num_runs as f64).sqrt();
}
(P_se, A_se)
}