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partial io for multidimensional WHAM

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Daniel Bauer
2018-10-13 15:07:06 +02:00
parent 6450839c4a
commit 29d2dd2b03
4 changed files with 73 additions and 45 deletions
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13
src/lib.rs
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@@ -19,9 +19,10 @@ static k_B: f64 = 0.0083144621; // kJ/mol*K
#[derive(Debug)]
pub struct Config {
pub metadata_file: String,
pub hist_min: f64,
pub hist_max: f64,
pub num_bins: usize,
pub hist_min: Vec<f64>,
pub hist_max: Vec<f64>,
pub num_bins: Vec<usize>,
pub dimens: usize,
pub verbose: bool,
pub tolerance: f64,
pub max_iterations: usize,
@@ -32,7 +33,7 @@ pub struct Config {
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={}, cyclic={}" , 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.cyclic)
}
@@ -95,7 +96,7 @@ fn perform_wham_iteration(ds: &Dataset, F_prev: &Vec<f64>,F: &mut Vec<f64>, P: &
// }
// let bias = calc_bias(
// ds.bias_fc[window],
// ds.bias_x0[window],
// ds.bias_pos[window],
// x);
// let bf = ((F_prev[window]-bias) / ds.kT).exp();
// denom += ds.histograms[window].num_points as f64* bf
@@ -105,7 +106,7 @@ fn perform_wham_iteration(ds: &Dataset, F_prev: &Vec<f64>,F: &mut Vec<f64>, P: &
// for window in 0..ds.num_windows {
// let bias = calc_bias(
// ds.bias_fc[window],
// ds.bias_x0[window],
// ds.bias_pos[window],
// x);
// let bf = (-bias/ds.kT).exp() * P[bin];
// F[window] += bf;