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cache exp(-U/kT) instead of U

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This commit is contained in:
Daniel Bauer
2018-10-17 09:51:11 +02:00
parent 7fd78fc2a5
commit 40bb99a612
2 changed files with 22 additions and 12 deletions
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29
src/histogram.rs
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@@ -126,6 +126,7 @@ impl Dataset {
}
bias_sum += 0.5 * bias_fc[i] * dist * dist
}
let bias_sum = (-bias_sum/self.kT).exp();
cache[ndx] = Some(bias_sum);
bias_sum
}
@@ -149,6 +150,12 @@ mod tests {
use super::*;
use super::super::k_B;
macro_rules! assert_delta {
($x:expr, $y:expr, $d:expr) => {
assert!(($x-$y).abs() < $d, "{} != {}", $x, $y)
}
}
fn build_hist() -> Histogram {
Histogram::new(
22, // num_points
@@ -158,7 +165,7 @@ mod tests {
fn build_hist_set() -> Dataset {
let h = build_hist();
Dataset::new(
Dataset::new(
9, // num bins
vec![1],
vec![1.0], // bin width
@@ -186,38 +193,40 @@ mod tests {
}
}
#[test]
fn calc_bias() {
let ds = build_hist_set();
let ds = build_hist_set(); // k = 10
// 7th element -> x=7.5, x0=7.5
assert_eq!(0.0, ds.calc_bias(7, 0));
assert_delta!(1.0, ds.calc_bias(7, 0), 0.00000001);
// 8th element -> x=8.5, x0=7.5
assert_eq!(5.0, ds.calc_bias(8, 0));
assert_delta!(0.13472233779, ds.calc_bias(8,0), 0.00000001);
// 1st element -> x=0.5, x0=7.5. non-cyclic!
assert_eq!(245.0, ds.calc_bias(0, 0));
assert_delta!(0.0, ds.calc_bias(0,0), 0.0000001);
}
#[test]
fn calc_bias_offset_cyclic() {
fn calc_biascyclic() {
let mut ds = build_hist_set();
ds.cyclic = true;
// 7th element -> x=7.5, x0=7.5
assert_eq!(0.0, ds.calc_bias(7, 0));
assert_delta!(1.0, ds.calc_bias(7, 0), 0.00000001);
// 8th element -> x=8.5, x0=7.5
assert_eq!(5.0, ds.calc_bias(8, 0));
assert_delta!(0.13472233779, ds.calc_bias(8, 0), 0.00000001);
// 1th element -> x=0.5, x0=7.5
// cyclic flag makes bin 0 neighboring bin 9, so the distance is actually 2
assert_eq!(20.0, ds.calc_bias(0, 0));
assert_delta!(0.00032942643, ds.calc_bias(0, 0), 0.00000001);
// 2nd element -> x=1.5, x0=7.5
assert_eq!(45.0, ds.calc_bias(1, 0));
assert_delta!(0.00000001, ds.calc_bias(1, 0), 0.00000001);
}
#[test]