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use 64 bit floats

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This commit is contained in:
Daniel Bauer
2018-10-08 10:13:19 +02:00
parent 23085ab6f1
commit 88d9146911
5 changed files with 67 additions and 67 deletions
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34
src/histogram.rs
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@@ -14,18 +14,18 @@ pub struct Histogram {
pub num_points: u32,
// histogram bins
pub bins: Vec<f32>
pub bins: Vec<f64>
}
impl Histogram {
pub fn new(first: usize, last: usize, num_points: u32, bins: Vec<f32>) -> Histogram {
pub fn new(first: usize, last: usize, num_points: u32, bins: Vec<f64>) -> Histogram {
assert_eq!(last-first+1, bins.len(), "histogram length does not match first/last.");
Histogram {first, last, num_points, bins}
}
// Returns the value of a bin if the bin is present in this
// histogram
pub fn get_bin_count(&self, bin: usize) -> Option<f32> {
pub fn get_bin_count(&self, bin: usize) -> Option<f64> {
if bin < self.first || bin > self.last {
None
} else {
@@ -44,16 +44,16 @@ pub struct Dataset {
pub num_bins: usize,
// min value of the histogram
pub hist_min: f32,
pub hist_min: f64,
// max value of the histogram
pub hist_max: f32,
pub hist_max: f64,
// width of a bin in unit of x
pub bin_width: f32,
pub bin_width: f64,
// value of kT
pub kT: f32,
pub kT: f64,
// histogram for each window
pub histograms: Vec<Histogram>,
@@ -62,20 +62,20 @@ pub struct Dataset {
pub cyclic: bool,
// locations of biases
bias_x0: Vec<f32>,
bias_x0: Vec<f64>,
// force constants of biases
bias_fc: Vec<f32>,
bias_fc: Vec<f64>,
// bias value cache
bias: RefCell<Vec<Option<f32>>>
bias: RefCell<Vec<Option<f64>>>
}
impl Dataset {
pub fn new(num_bins: usize, bin_width: f32, hist_min: f32, hist_max: f32, bias_x0: Vec<f32>, bias_fc: Vec<f32>, kT: f32, histograms: Vec<Histogram>, cyclic: bool) -> 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 {
let num_windows = histograms.len();
let bias: RefCell<Vec<Option<f32>>> = RefCell::new(vec![None; num_bins*num_windows]);
let bias: RefCell<Vec<Option<f64>>> = RefCell::new(vec![None; num_bins*num_windows]);
Dataset{
num_windows,
num_bins,
@@ -95,7 +95,7 @@ impl Dataset {
// Harmonic bias calculation: bias = 0.5*k(dx)^2
// if cyclic is true, lowest and highest bins are assumed to be
// neighbors
pub fn calc_bias(&self, bin: usize, window: usize) -> f32 {
pub fn calc_bias(&self, bin: usize, window: usize) -> f64 {
let ndx = bin + (self.num_bins*window);
let mut cache = self.bias.borrow_mut();
match cache[ndx] {
@@ -117,8 +117,8 @@ impl Dataset {
}
// get center x value for a bin
pub fn get_x_for_bin(&self, bin: usize) -> f32 {
self.hist_min + self.bin_width * ((bin as f32) + 0.5)
pub fn get_x_for_bin(&self, bin: usize) -> f64 {
self.hist_min + self.bin_width * ((bin as f64) + 0.5)
}
}
@@ -212,8 +212,8 @@ mod tests {
#[test]
fn get_x_for_bin() {
let ds = build_hist_set();
let expected: Vec<f32> = vec![0,1,2,3,4,5,6,7,8].iter()
.map(|x| *x as f32 + 0.5).collect();
let expected: Vec<f64> = vec![0,1,2,3,4,5,6,7,8].iter()
.map(|x| *x as f64 + 0.5).collect();
for i in 0..9 {
assert_eq!(expected[i], ds.get_x_for_bin(i));
}