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calculate total bin count during i/o

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Daniel Bauer
2018-10-22 10:01:34 +02:00
parent 5842a33f44
commit b40ad9b516
2 changed files with 45 additions and 20 deletions
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7
src/lib.rs
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@@ -49,14 +49,11 @@ fn is_converged(old_F: &[f64], new_F: &[f64], tolerance: f64) -> bool {
// This evaluates the first WHAM equation for each bin.
fn calc_bin_probability(bin: usize, ds: &Dataset, F: &[f64]) -> f64 {
let mut denom_sum: f64 = 0.0;
let mut bin_count: f64 = 0.0;
// TODO calculate bin_count before wham iterations for performance
for (window, h) in ds.histograms.iter().enumerate() {
bin_count += h.bins[bin];
for (window, h) in ds.histograms.iter().enumerate() {
let bias = ds.calc_bias(bin, window);
denom_sum += (h.num_points as f64) * bias * F[window];
}
bin_count / denom_sum
ds.bin_count[bin] / denom_sum
}
// estimate the bias offset F of the histogram based on given probabilities.