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store final PMF in a file

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Daniel Bauer
2018-10-06 13:51:02 +02:00
parent 9bbd5b5d7a
commit 96365a3b4e
5 changed files with 37 additions and 12 deletions
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23
src/lib.rs
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@@ -27,13 +27,14 @@ pub struct Config {
pub max_iterations: usize,
pub temperature: f32,
pub cyclic: bool,
pub output: String,
}
impl fmt::Display for Config {
fn fmt(&self, f: &mut fmt::Formatter) -> fmt::Result {
write!(f, "Metadata={}, hist_min={}, hist_max={}, bins={}\nverbose={}, tolerance={}, iterations={}, temperature={}" , self.metadata_file, self.hist_min,
write!(f, "Metadata={}, hist_min={}, hist_max={}, bins={}\nverbose={}, tolerance={}, iterations={}, temperature={}, cyclic={}" , self.metadata_file, self.hist_min,
self.hist_max, self.num_bins, self.verbose, self.tolerance,
self.max_iterations, self.temperature)
self.max_iterations, self.temperature, self.cyclic)
}
}
@@ -170,14 +171,15 @@ fn free_energy(ds: &Dataset, P: &mut Vec<f32>, A: &mut Vec<f32>) {
for bin in 0..ds.num_bins {
A[bin] -= bin_min;
}
// Normalize P
// let mut P_sum = 0.0;
// for bin in 0..ds.num_bins {
// P_sum += P[bin];
// }
// for bin in 0..ds.num_bins {
// P[bin] /= P_sum;
// }
let mut P_sum = 0.0;
for bin in 0..ds.num_bins {
P_sum += P[bin];
}
for bin in 0..ds.num_bins {
P[bin] /= P_sum;
}
}
@@ -221,12 +223,15 @@ pub fn run(cfg: &Config) -> Result<(), Box<Error>>{
}
// final free energy calculation and state dump
println!("Finished. Dumping final PMF");
free_energy(&histograms, &mut P, &mut A);
dump_state(&histograms, &F, &F_prev, &P, &A);
if iteration == cfg.max_iterations {
println!("!!!!! WHAM not converged! (max iterations reached) !!!!!");
}
io::write_results(&cfg.output, &histograms, &A, &P)?;
Ok(())
}