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Daniel Bauer
2020-03-11 09:40:01 +01:00
parent d4119b2fae
commit fbdb451f6b
1 changed files with 5 additions and 1 deletions
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4
src/lib.rs
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@@ -157,7 +157,9 @@ pub fn perform_wham(cfg: &Config, dataset: &Dataset)
for f in F_prev.iter_mut() { *f = -dataset.kT * f.ln() } for f in F_prev.iter_mut() { *f = -dataset.kT * f.ln() }
converged = is_converged(&F_prev, &F, cfg.tolerance); converged = is_converged(&F_prev, &F, cfg.tolerance);
if cfg.verbose {
println!("Iteration {}: dF={}", &iteration, &diff_avg(&F_prev, &F)); println!("Iteration {}: dF={}", &iteration, &diff_avg(&F_prev, &F));
}
F.copy_from_slice(&F_tmp); F.copy_from_slice(&F_tmp);
} }
} }
@@ -183,8 +185,10 @@ pub fn run(cfg: &Config) -> Result<()>{
println!("{}", &dataset); println!("{}", &dataset);
let (P, F, F_prev) = perform_wham(&cfg, &dataset)?; let (P, F, F_prev) = perform_wham(&cfg, &dataset)?;
println!("WHAM converged.");
let (P_std, free_energy_std) = if cfg.bootstrap > 0 { let (P_std, free_energy_std) = if cfg.bootstrap > 0 {
println!("Bootstrapping..");
error_analysis::run_bootstrap(&cfg, dataset.clone(), &P, cfg.bootstrap) error_analysis::run_bootstrap(&cfg, dataset.clone(), &P, cfg.bootstrap)
} else { } else {
(vec![0.0; P.len()], vec![0.0; P.len()]) (vec![0.0; P.len()], vec![0.0; P.len()])