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bootstrapping

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This commit is contained in:
Daniel Bauer
2018-11-12 15:16:06 +01:00
parent b86a9df7fb
commit fc776fd40e
12 changed files with 20449 additions and 10133 deletions
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35
src/histogram.rs
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@@ -2,7 +2,7 @@ use std::fmt;
use std::cell::RefCell;
// One histogram
#[derive(Debug)]
#[derive(Debug,Clone)]
pub struct Histogram {
// total number of data points stored in the histogram
pub num_points: u32,
@@ -18,7 +18,7 @@ impl Histogram {
}
// a set of histograms
#[derive(Debug)]
#[derive(Debug,Clone)]
pub struct Dataset {
// number of histogram windows (number of simulations)
pub num_windows: usize,
@@ -56,8 +56,8 @@ pub struct Dataset {
// bias value cache
bias: RefCell<Vec<Option<f64>>>,
// sum of bin count for windows
pub bin_count: Vec<f64>
// histogram weight
pub weights: Vec<f64>,
}
impl Dataset {
@@ -65,9 +65,7 @@ impl Dataset {
pub fn new(num_bins: usize, dimens_lengths: Vec<usize>, bin_width: Vec<f64>, hist_min: Vec<f64>, hist_max: Vec<f64>, bias_pos: Vec<f64>, bias_fc: Vec<f64>, kT: f64, histograms: Vec<Histogram>, cyclic: bool) -> Dataset {
let num_windows = histograms.len();
let bias: RefCell<Vec<Option<f64>>> = RefCell::new(vec![None; num_bins*num_windows]);
let bin_count = (0..num_bins).map(|bin| {
histograms.iter().map(|h| h.bins[bin]).sum()
}).collect();
let weights = vec![1.0; num_windows];
Dataset{
num_windows,
num_bins,
@@ -81,10 +79,21 @@ impl Dataset {
bias_pos,
bias_fc,
bias,
bin_count,
weights
}
}
pub fn new_weighted(ds: Dataset, weights: Vec<f64>) -> Dataset {
Dataset {
weights: weights,
..ds
}
}
pub fn get_weighted_bin_count(&self, bin: usize) -> f64 {
self.histograms.iter().enumerate().map(|(idx,h)| self.weights[idx]*h.bins[bin]).sum()
}
fn expand_index(&self, bin: usize, lengths: &[usize]) -> Vec<usize> {
let mut tmp = bin;
let mut idx = vec![0; lengths.len()];
@@ -247,10 +256,10 @@ mod tests {
vec![build_hist(), build_hist()], // hists
false // cyclic
);
assert_delta!(2.0, ds.bin_count[0], 0.0000000001);
assert_delta!(2.0, ds.bin_count[1], 0.0000000001);
assert_delta!(6.0, ds.bin_count[2], 0.0000000001);
assert_delta!(10.0, ds.bin_count[3], 0.0000000001);
assert_delta!(24.0, ds.bin_count[4], 0.0000000001);
assert_delta!(2.0, ds.get_weighted_bin_count(0), 0.0000000001);
assert_delta!(2.0, ds.get_weighted_bin_count(1), 0.0000000001);
assert_delta!(6.0, ds.get_weighted_bin_count(2), 0.0000000001);
assert_delta!(10.0, ds.get_weighted_bin_count(3), 0.0000000001);
assert_delta!(24.0, ds.get_weighted_bin_count(4), 0.0000000001);
}
}