init

src/histogram.rs

@@ -0,0 +1,109 @@
+use std::fmt;
+
+// One histogram
+#[derive(Debug)]
+pub struct Histogram {
+	// offset of this histogram bins from the global histogram
+	pub first: usize,
+
+	// offset of the last element of the histogram. TODO required?
+	pub last: usize,
+
+	// total number of data points stored in the histogram
+	pub num_points: u32,
+
+	// histogram bins
+	pub bins: Vec<f32>
+}
+
+impl Histogram {
+	pub fn new(first: usize, last: usize, num_points: u32, bins: Vec<f32>) -> Histogram {
+		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> {
+		if bin < self.first || bin > self.last {
+			None
+		} else {
+			Some(self.bins[bin-self.first])
+		}
+	}
+}
+
+// a set of histograms
+
+#[derive(Debug)]
+pub struct HistogramSet {
+	// number of histogram windows (number of simulations)
+	pub num_windows: usize,
+
+	// number of global histogram bins
+	pub num_bins: usize,
+
+	// min value of the histogram
+	pub hist_min: f32,
+
+	// max value of the histogram
+	pub hist_max: f32,
+
+	// width of a bin in unit of x
+	pub bin_width: f32,
+
+	// locations of biases
+	pub bias_x0: Vec<f32>,
+
+	// force constants of biases
+	pub bias_fc: Vec<f32>,
+
+	// value of kT
+	pub kT: f32,
+
+	// histogram for each window
+	pub histograms: Vec<Histogram>
+}
+
+impl HistogramSet {
+	
+	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>) -> HistogramSet {
+		let num_windows = histograms.len();
+		HistogramSet{num_windows, num_bins, bin_width, hist_min, hist_max, bias_x0, bias_fc, kT, histograms}
+	}
+}
+
+impl fmt::Display for HistogramSet {
+	fn fmt(&self, f: &mut fmt::Formatter) -> fmt::Result {
+		let mut datapoints: u32 = 0;
+		for h in &self.histograms {
+			datapoints += h.num_points;
+		}
+
+		write!(f, "{} windows and {} bins ranging from {} to {} (bin width: {}).\nDatapoints: {}",
+			self.num_windows, self.num_bins, self.hist_min, self.hist_max, self.bin_width, datapoints)
+    }
+}
+
+#[cfg(test)]
+mod tests {
+	use super::*;
+
+	fn build_hist() -> Histogram {
+		Histogram{
+			first: 5,
+			last: 7,
+			num_points: 5,
+			bins: vec![1.0,1.0,3.0]
+		}
+	}
+
+	#[test]
+	fn get_bin_count() {
+		let h = build_hist();
+		assert_eq!(3.0, h.get_bin_count(7).unwrap());
+		assert_eq!(3.0, h.get_bin_count(7).unwrap()); // twice for borrow
+		assert_eq!(1.0, h.get_bin_count(5).unwrap());
+		assert_eq!(None, h.get_bin_count(4));
+		assert_eq!(None, h.get_bin_count(8));
+	}
+}