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normalize P for final dump/output

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Daniel Bauer
2018-10-16 22:52:08 +02:00
parent 0cdf300415
commit 7fd78fc2a5
3 changed files with 10203 additions and 107 deletions
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9
src/lib.rs
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@@ -198,13 +198,8 @@ pub fn run(cfg: &Config) -> Result<(), Box<Error>>{
}
// Normalize P
// let mut P_sum = 0.0;
// for bin in 0..histograms.num_bins {
// P_sum += P[bin];
// }
// for bin in 0..histograms.num_bins {
// P[bin] /= P_sum;
// }
let P_sum: f64 = P.iter().sum();
P.iter_mut().map(|p| *p /= P_sum).count();
// final free energy calculation and state dump
println!("Finished. Dumping final PMF");