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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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8
src/histogram.rs
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@@ -62,7 +62,7 @@ pub struct Dataset {
pub cyclic: bool,
// locations of biases
bias_x0: Vec<f64>,
bias_pos: Vec<f64>,
// force constants of biases
bias_fc: Vec<f64>,
@@ -73,7 +73,7 @@ pub struct Dataset {
impl Dataset {
pub fn new(num_bins: usize, bin_width: f64, hist_min: f64, hist_max: f64, bias_x0: Vec<f64>, bias_fc: Vec<f64>, kT: f64, histograms: Vec<Histogram>, cyclic: bool) -> Dataset {
pub fn new(num_bins: usize, bin_width: f64, hist_min: f64, hist_max: 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]);
Dataset{
@@ -85,7 +85,7 @@ impl Dataset {
kT,
histograms,
cyclic,
bias_x0,
bias_pos,
bias_fc,
bias,
}
@@ -102,7 +102,7 @@ impl Dataset {
Some(val) => val,
None => {
let x = self.get_x_for_bin(bin);
let mut dx = (x-self.bias_x0[window]).abs();
let mut dx = (x-self.bias_pos[window]).abs();
if self.cyclic {
let hist_len = self.hist_max-self.hist_min;
if dx > 0.5*hist_len {