use super::statistics; // calculates the statistical inefficiency g of the given timeseries // the quantity g can be thought of: N/g is the number of uncorrelated // configurations in the timeseries, where samples are separated by // the a multiple of g // For details, see "Chodera et al. (2007). Use of a Weighted Histogram Analysis // Method for the Analysis of Simulated and Parallel Tempering Simulations, JCTC" pub fn statistical_ineff(timeseries: &[f64]) -> f64 { let n = timeseries.len(); let mean = statistics::mean(timeseries); let d_mean = timeseries.iter().map(|x| x-mean).collect::>(); let cov = statistics::autocov(timeseries); let mut g = 1.0; for t in 1..(n-1) { let tmp = d_mean[0..n-t].iter().zip(d_mean[t..n].iter()).map(|(x,y)| x*y); let c = tmp.map(|x| x+x).sum::() / (2.0 * (n as f64 - t as f64)*cov); if c <= 0.0 { break; } g = g + (2.0*c*(1.0-t as f64/n as f64)) } if g < 1.0 { 1.0 } else { g } } // The autocorrelation time of a timeseries can be deduced from the // `statistical_ineff` by (g-1)/2.0 pub fn autocorrelation_time(g: f64) -> f64 { (g - 1.0) / 2.0 } #[cfg(test)] mod tests { use std::io::{BufRead, BufReader}; use std::fs::File; fn read_timeseries(filename: &str) -> Vec { let mut timeseries: Vec = Vec::new(); let file = File::open(filename).unwrap(); let reader = BufReader::new(&file); for line in reader.lines() { let val = line.unwrap().split_whitespace() .collect::>()[1].parse::().unwrap(); timeseries.push(val); } timeseries } #[test] fn statistical_ineff() { let timeseries = read_timeseries("example/1d_cyclic/COLVAR-2.5.xvg"); let g = super::statistical_ineff(×eries); println!("{:?}", g); assert!((g - 3.859).abs() < 0.001); // a "random" timeseries with g < 1.0 let timeseries = [1_f64, 4_f64, 921_f64, 121213_f64, 23192_f64, 8913_f64, 1232_f64, 2_f64, 151_f64, 123091_f64]; let g = super::statistical_ineff(×eries); assert_approx_eq!(g, 1.0); } #[test] fn autocorrelation_time() { let timeseries = read_timeseries("example/1d_cyclic/COLVAR-2.5.xvg"); let g = super::statistical_ineff(×eries); let tau = super::autocorrelation_time(g); println!("{:?}", tau); assert!((tau - 1.430).abs() < 0.001) } }