bauer/WHAM
1
0
Fork 0
mirror of https://github.com/dnlbauer/WHAM.git synced 2026-09-10 14:15:31 +00:00
Code Issues Packages Projects Releases Wiki Activity

Squashed commit of the following:

Browse Source 
commit 07e5a0a1a5cef7b99ac8602fa39226ddce175b67
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 12:48:35 2021 +0200

    version up

commit 4c58f5a42c091a480473809f8fdb5c4f361b8883
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 12:22:01 2021 +0200

    test convdt needs start/end

commit fad1c0c4fca3cffe91db32c7e4d91139a6513a9f
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 12:14:21 2021 +0200

    unit test for empty timeseries

commit cdf520aad6e70ea22d96363d28c1110d3d5bc3e0
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 11:51:12 2021 +0200

    refractored convdt slices; fix issue with incomplete convdt slices

commit 5b33d9cb61b59ead4a22f03ae3981175feb25770
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 10:37:13 2021 +0200

    test dataset for convdt

commit 023bba0a0d46929b3ea4c2ede075b851deb7b779
Author: Daniel Bauer <bauer@cbs.tu-darmstadt.de>
Date:   Thu Jul 22 10:36:45 2021 +0200

    force --start and --end with --convdt
This commit is contained in:
Daniel Bauer
2021-07-22 12:52:50 +02:00
parent b6f338058a
commit ec7024a285
14 changed files with 1680 additions and 89 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
Cargo.lock generated
View File

@@ -362,7 +362,7 @@ checksum = "cccddf32554fecc6acb585f82a32a72e28b48f8c4c1883ddfeeeaa96f7d8e519"
[[package]] [[package]]
name = "wham" name = "wham"
version = "1.1.2" version = "1.1.3"
dependencies = [ dependencies = [
"assert_approx_eq", "assert_approx_eq",
"clap", "clap",

2
Cargo.toml
View File

@@ -1,6 +1,6 @@
[package] [package]
name = "wham" name = "wham"
version = "1.1.2" version = "1.1.3"
authors = ["Daniel Bauer <bauer@cbs.tu-darmstadt.de>"] authors = ["Daniel Bauer <bauer@cbs.tu-darmstadt.de>"]
description = "An implementation of the weighted histogram analysis method" description = "An implementation of the weighted histogram analysis method"
license = "GPL-3.0" license = "GPL-3.0"

4
src/cli.yml
View File

@@ -1,6 +1,6 @@
name: wham name: wham
version: "1.1.2" version: "1.1.3"
author: D. Bauer <bauer@cbs.tu-darmstadt.de> author: D. Bauer <bauer@bio.tu-darmstadt.de>
about: | about: |
wham is a fast implementation of the weighted histogram analysis method (WHAM) written in Rust. It currently supports potential of mean force (PMF) calculations in multiple dimensions at constant temperature. wham is a fast implementation of the weighted histogram analysis method (WHAM) written in Rust. It currently supports potential of mean force (PMF) calculations in multiple dimensions at constant temperature.

227
src/io.rs
View File

@@ -32,10 +32,17 @@ pub fn vprintln(s: String, verbose: bool) {
pub fn read_data(cfg: &Config) -> Result<Vec<Dataset>> { pub fn read_data(cfg: &Config) -> Result<Vec<Dataset>> {
let mut bias_pos: Vec<f64> = Vec::new(); let mut bias_pos: Vec<f64> = Vec::new();
let mut bias_fc: Vec<f64> = Vec::new(); let mut bias_fc: Vec<f64> = Vec::new();
let mut histograms: Vec<Vec<Histogram>> = Vec::new();
let mut timeseries_lengths: Vec<usize> = Vec::new(); let mut timeseries_lengths: Vec<usize> = Vec::new();
let mut paths = Vec::new(); let mut paths = Vec::new();
// Boundaries of individual histograms if convdt is set.
let dataset_boundaries: Vec<(f64, f64)> = get_convdt_boundaries(cfg.start, cfg.end, cfg.convdt);
let num_datasets = dataset_boundaries.len();
// for each timeseries, histograms are build for slices according to
// start..convdt, start..2*convdt, ...
let mut histograms = vec![Vec::new(); dataset_boundaries.len()];
let kT = cfg.temperature * k_B; let kT = cfg.temperature * k_B;
let bin_width: Vec<f64> = (0..cfg.dimens).map(|idx| { let bin_width: Vec<f64> = (0..cfg.dimens).map(|idx| {
(cfg.hist_max[idx] - cfg.hist_min[idx])/(cfg.num_bins[idx] as f64) (cfg.hist_max[idx] - cfg.hist_min[idx])/(cfg.num_bins[idx] as f64)
@@ -46,7 +53,6 @@ pub fn read_data(cfg: &Config) -> Result<Vec<Dataset>> {
let f = File::open(&cfg.metadata_file).chain_err(|| "Failed to open metadata file")?; let f = File::open(&cfg.metadata_file).chain_err(|| "Failed to open metadata file")?;
let buf = BufReader::new(&f); let buf = BufReader::new(&f);
// read each metadata file line and parse it // read each metadata file line and parse it
for (line_num,l) in buf.lines().enumerate() { for (line_num,l) in buf.lines().enumerate() {
let line = l.chain_err(|| "Failed to read line")?; let line = l.chain_err(|| "Failed to read line")?;
@@ -80,47 +86,39 @@ pub fn read_data(cfg: &Config) -> Result<Vec<Dataset>> {
.chain_err(|| format!("Failed to read time series from {}", &path))?; .chain_err(|| format!("Failed to read time series from {}", &path))?;
timeseries_lengths.push(timeseries_initial_lengths); timeseries_lengths.push(timeseries_initial_lengths);
for (idx, interval) in dataset_boundaries.iter().enumerate() {
// for each timeseries, histograms are build for slices according to
// start..convdt, start..2*convdt, ...
histograms.push(Vec::new());
let h_idx = histograms.len()-1;
let convdt_stops = get_convdt_boundaries(&timeseries[0], &cfg);
for (idx, interval) in convdt_stops.iter().enumerate() {
// build histogram for slice start.._stop // build histogram for slice start.._stop
let (start, stop) = interval; let (start, stop) = interval;
let timeseries_mask: Vec<bool> = (0..timeseries[0].len()).map(|i| { let timeseries_mask: Vec<bool> = (0..timeseries[0].len()).map(|i| {
is_in_time_boundaries(timeseries[0][i], *start, *stop) is_in_time_boundaries(timeseries[0][i], *start, *stop)
}).collect(); }).collect();
let hist = build_histogram_from_timeseries(&timeseries, &timeseries_mask, cfg); let hist = build_histogram_from_timeseries(&timeseries, &timeseries_mask, cfg);
histograms[h_idx].push(hist); histograms[idx].push(hist);
if (cfg.convdt == 0.00) || idx+1 == convdt_stops.len() { if (cfg.convdt == 0.00) || idx+1 == num_datasets {
vprintln(format!("{}, {} data points added.", &path, vprintln(format!("{}, {} data points added.",
histograms[h_idx].last().unwrap().num_points), cfg.verbose); &path, histograms[idx].last().unwrap().num_points), cfg.verbose);
break break
} }
} }
} }
// Datasets are created from histograms. // Datasets are created from histograms.
// Empty histograms result in an error when its the final dataset, // Empty histograms result in an error when its the final dataset, and a warning otherwise.
// and a warning otherwise.
let num_datasets: usize = histograms.iter().map(|h| h.len()).max().unwrap();
let dataset_boundaries: Vec<(f64, f64)> = (0..num_datasets).map(|idx| {
(cfg.start, cfg.start+(idx as f64 + 1.0)*cfg.convdt) }
).collect();
vprintln(format!("Generating {} datasets from histograms.", num_datasets), cfg.verbose); vprintln(format!("Generating {} datasets from histograms.", num_datasets), cfg.verbose);
let datasets: Vec<Dataset> = (0..num_datasets).map(|idx| { let datasets: Vec<Dataset> = histograms.into_iter().enumerate().map(|(dataset_idx, dataset_histograms)| {
let mut dataset_histograms: Vec<Histogram> = Vec::with_capacity(histograms.len()); for (hs, path) in dataset_histograms.iter().zip(&paths) {
for (hs, path) in histograms.iter().zip(&paths) { if hs.num_points == 0 {
if hs.len() > idx {
dataset_histograms.push(hs[idx].clone())
} else {
let warning = format!("No data points for interval {}-{} in histogram boundaries: {}.", let warning = format!("No data points for interval {}-{} in histogram boundaries: {}.",
dataset_boundaries[idx].0, dataset_boundaries[idx].1 ,&path); dataset_boundaries[dataset_idx].0, dataset_boundaries[dataset_idx].1 ,&path);
if !cfg.ignore_empty && idx+1 == num_datasets {
bail!(warning + " This is the final dataset."); if dataset_idx+1 == num_datasets {
let warning = warning + " This is the final dataset.";
if cfg.ignore_empty {
eprintln!("{}", warning);
} else {
bail!(warning);
}
} else { } else {
eprintln!("{}", warning); eprintln!("{}", warning);
} }
@@ -167,23 +165,20 @@ pub fn read_data(cfg: &Config) -> Result<Vec<Dataset>> {
} }
} }
// builds a time boundaries for datasets from convdt, timeseries start and end // builds a time boundaries for datasets from convdt, start and end
fn get_convdt_boundaries(timeseries: &[f64], cfg: &Config) -> Vec<(f64, f64)> { fn get_convdt_boundaries(start: f64, end: f64, convdt: f64) -> Vec<(f64, f64)> {
let mut last_timestep = *timeseries.last().unwrap(); if convdt == 0.0 {
if last_timestep > cfg.end { vec![(start, end)]
last_timestep = cfg.end;
}
let mut first_timestep = *timeseries.first().unwrap();
if first_timestep < cfg.start {
first_timestep = cfg.start;
}
if cfg.convdt == 0.0 {
vec![(0.0, last_timestep)]
} else { } else {
let intervals: usize = ((last_timestep - first_timestep) / cfg.convdt).ceil() as usize; let intervals: usize = ((end - start) / convdt).ceil() as usize;
(1..intervals+1).map(|i| { (1..intervals+1).map(|i| {
i as f64 * cfg.convdt + first_timestep let interval_end = i as f64 * convdt + start;
}).map(|end| { (first_timestep, end) }).collect() if interval_end > end {
end
} else {
interval_end
}
}).map(|interval_end| { (start, interval_end) }).collect()
} }
} }
@@ -273,7 +268,7 @@ fn read_window_file(window_file: &str, cfg: &Config) -> Result<(Vec<Vec<f64>>, u
timeseries = uncorrelate(timeseries, cfg); timeseries = uncorrelate(timeseries, cfg);
} }
if timeseries[0].is_empty() { if timeseries[0].is_empty() && !cfg.ignore_empty {
bail!("Time series is empty") bail!("Time series is empty")
} }
@@ -465,6 +460,99 @@ mod tests {
assert_eq!(25, ds.histograms.len()) assert_eq!(25, ds.histograms.len())
} }
#[test]
fn read_data_empty() {
let mut cfg = cfg();
cfg.metadata_file = "tests/data/metadata_convdt.dat".to_string();
cfg.start = 2.5;
cfg.end = 9.0;
cfg.ignore_empty = false;
// should throw an error since one first timeseries ends at 2
let ds = super::read_data(&cfg);
if ds.is_ok() {
panic!()
}
// should not throw an error because ignore_empty is set
cfg.ignore_empty = true;
let ds = super::read_data(&cfg);
if ds.is_err() {
panic!()
}
}
// test if convdt results in correct parsing
// 6 timeseries are loaded ranging from:
// 1. 0-10, 500 datapoints
// 2. 0-2, 100 datapoints
// 3. 0-5, 250 datapoints
// 4. 5-10, 250 datapoints
// 5. 7-10, 150 datapoints
// 6 2-7, 250 datapoints
#[test]
fn read_data_convdt() {
let mut cfg = cfg();
cfg.metadata_file = "tests/data/metadata_convdt.dat".to_string();
cfg.convdt = 2.0;
cfg.start = 0.0;
cfg.end = 9.0;
let dss = super::read_data(&cfg).unwrap();
assert_eq!(5, dss.len());
for ds in &dss {
assert_eq!(6, ds.num_windows);
assert_eq!(6, ds.histograms.len());
}
let hist_points: Vec<u32> = dss.iter().map(|ds| {
ds.histograms.iter().map(|h| h.num_points).sum()
}).collect();
let expected_hist_points = vec![
300, // 0-2: 100+100+100+0+0
600, // 0-4: 200+100+200+0+0+100
900, // 0-6: 300+100+250+50+0+200
1200, // 0-8: 400+100+250+150+50+250
1350, // 0-9: 450+100+250+200+100+250
];
for (expected, actual) in expected_hist_points.iter().zip(hist_points.iter()) {
assert_eq!(expected, actual);
}
}
// test convdt with a single time series
#[test]
fn read_data_convdt_single() {
let mut cfg = cfg();
cfg.metadata_file = "tests/data/metadata_convdt_single.dat".to_string();
cfg.convdt = 2.0;
cfg.start = 0.0;
cfg.end = 9.0;
let dss = super::read_data(&cfg).unwrap();
assert_eq!(5, dss.len());
for ds in &dss {
assert_eq!(1, ds.num_windows);
assert_eq!(1, ds.histograms.len());
}
let hist_points: Vec<u32> = dss.iter().map(|ds| {
ds.histograms.iter().map(|h| h.num_points).sum()
}).collect();
let expected_hist_points = vec![
0, // 0-2
100, // 0-4
200, // 0-6
250, // 0-8
250, // 0-9
];
for (expected, actual) in expected_hist_points.iter().zip(hist_points.iter()) {
assert_eq!(expected, actual);
}
}
#[test] #[test]
fn get_relative_path() { fn get_relative_path() {
let path1 = "path/to/some_file.dat"; let path1 = "path/to/some_file.dat";
@@ -489,24 +577,13 @@ mod tests {
#[test] #[test]
fn get_convdt_boundaries() { fn get_convdt_boundaries() {
let mut cfg = cfg(); let test = super::get_convdt_boundaries(10.0, 20.0, 10.0);
let timeseries: Vec<f64> = (0..31).map(|i| i as f64).collect();
println!("{:?}", timeseries);
cfg.start = 10.0;
cfg.end = 20.0;
cfg.convdt = 10.0;
let test = super::get_convdt_boundaries(&timeseries, &cfg);
println!("{:?}", test); println!("{:?}", test);
assert!(test.len() == 1); assert!(test.len() == 1);
assert_approx_eq!(test[0].0, 10.0); assert_approx_eq!(test[0].0, 10.0);
assert_approx_eq!(test[0].1, 20.0); assert_approx_eq!(test[0].1, 20.0);
cfg.start = 10.0; let test = super::get_convdt_boundaries(10.0, 20.0, 5.0);
cfg.end = 20.0;
cfg.convdt = 5.0;
let test = super::get_convdt_boundaries(&timeseries, &cfg);
println!("{:?}", test); println!("{:?}", test);
assert!(test.len() == 2); assert!(test.len() == 2);
assert_approx_eq!(test[0].0, 10.0); assert_approx_eq!(test[0].0, 10.0);
@@ -514,34 +591,14 @@ mod tests {
assert_approx_eq!(test[1].0, 10.0); assert_approx_eq!(test[1].0, 10.0);
assert_approx_eq!(test[1].1, 20.0); assert_approx_eq!(test[1].1, 20.0);
let timeseries: Vec<f64> = (10..21).map(|i| i as f64).collect(); let test = super::get_convdt_boundaries(5.0, 30.0, 10.0);
println!("{:?}", timeseries);
cfg.start = 10.0;
cfg.end = 20.0;
cfg.convdt = 10.0;
let test = super::get_convdt_boundaries(&timeseries, &cfg);
println!("{:?}", test); println!("{:?}", test);
assert!(test.len() == 1); assert!(test.len() == 3);
assert_approx_eq!(test[0].0, 10.0); assert_approx_eq!(test[0].0, 5.0);
assert_approx_eq!(test[0].1, 20.0); assert_approx_eq!(test[0].1, 15.0);
assert_approx_eq!(test[1].0, 5.0);
cfg.start = 5.0; assert_approx_eq!(test[1].1, 25.0);
cfg.end = 20.0; assert_approx_eq!(test[2].0, 5.0);
cfg.convdt = 10.0; assert_approx_eq!(test[2].1, 30.0);
let test = super::get_convdt_boundaries(&timeseries, &cfg);
println!("{:?}", test);
assert!(test.len() == 1);
assert_approx_eq!(test[0].0, 10.0);
assert_approx_eq!(test[0].1, 20.0);
cfg.start = 5.0;
cfg.end = 30.0;
cfg.convdt = 10.0;
let test = super::get_convdt_boundaries(&timeseries, &cfg);
println!("{:?}", test);
assert!(test.len() == 1);
assert_approx_eq!(test[0].0, 10.0);
assert_approx_eq!(test[0].1, 20.0);
} }
} }

5
src/main.rs
View File

@@ -2,6 +2,8 @@ extern crate wham;
#[macro_use] #[macro_use]
extern crate clap; extern crate clap;
extern crate rand; extern crate rand;
#[macro_use]
extern crate error_chain;
use rand::prelude::*; use rand::prelude::*;
use clap::App; use clap::App;
@@ -68,6 +70,9 @@ fn cli() -> Result<Config> {
} }
let dimens = num_bins.len(); let dimens = num_bins.len();
if matches.is_present("convdt") && (!matches.is_present("start") || !matches.is_present("end")) {
bail!("--convdt requires --start and --end to be set.")
}
let convdt: f64 = matches.value_of("convdt").unwrap_or("0").parse() let convdt: f64 = matches.value_of("convdt").unwrap_or("0").parse()
.chain_err(|| "Cannot parse convdt.")?; .chain_err(|| "Cannot parse convdt.")?;

16
tests/cli.rs
View File

@@ -108,4 +108,20 @@ mod integration {
)); ));
} }
#[test]
fn convdt_needs_start_end() {
let output = get_command()
.args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"])
.args(&["-f", "tests/data/metadata_unparseable1.dat"])
.args(&["-o", "/dev/null"])
.args(&["--convdt", "100"])
.output()
.expect("failed to execute process");
let output = String::from_utf8_lossy(&output.stderr);
println!("{}", output);
assert!(output.to_string().contains(
"--convdt requires --start and --end to be set"
));
}
} }

500
tests/data/COLVAR_0-10.xvg Normal file
View File

@@ -0,0 +1,500 @@
0.020000 -0.377860
0.040000 0.010992
0.060000 0.123074
0.080000 0.108291
0.100000 0.261607
0.120000 0.185592
0.140000 0.398266
0.160000 0.461779
0.180000 0.105976
0.200000 0.214612
0.220000 0.239492
0.240000 0.320299
0.260000 0.344827
0.280000 0.223717
0.300000 0.445152
0.320000 0.487640
0.340000 0.568231
0.360000 0.264504
0.380000 0.156700
0.400000 0.339014
0.420000 0.007749
0.440000 -0.024582
0.460000 -0.103746
0.480000 -0.238796
0.500000 0.267790
0.520000 -0.172984
0.540000 -0.162007
0.560000 -0.022318
0.580000 -0.274371
0.600000 -0.170447
0.620000 -0.464711
0.640000 -0.770842
0.660000 -0.160143
0.680000 -0.475005
0.700000 -0.445097
0.720000 -0.251824
0.740000 -0.399393
0.760000 -0.009600
0.780000 0.036937
0.800000 -0.288376
0.820000 0.088705
0.840000 0.035215
0.860000 0.026541
0.880000 0.041992
0.900000 -0.221743
0.920000 0.340514
0.940000 0.290576
0.960000 0.425674
0.980000 0.417250
1.000000 0.511139
1.020000 0.754747
1.040000 0.559245
1.060000 0.278543
1.080000 0.290714
1.100000 0.350660
1.120000 0.265198
1.140000 0.136869
1.160000 0.122245
1.180000 0.298347
1.200000 0.442561
1.220000 0.318732
1.240000 -0.009101
1.260000 0.210199
1.280000 0.092197
1.300000 -0.218855
1.320000 -0.258758
1.340000 -0.547873
1.360000 -0.310370
1.380000 -0.162075
1.400000 -0.425929
1.420000 -0.138428
1.440000 -0.157315
1.460000 -0.141138
1.480000 -0.127917
1.500000 -0.245431
1.520000 -0.346983
1.540000 -0.165304
1.560000 -0.503931
1.580000 -0.515063
1.600000 -0.155765
1.620000 -0.054631
1.640000 0.208200
1.660000 0.237158
1.680000 0.227077
1.700000 0.358599
1.720000 0.361749
1.740000 0.170592
1.760000 0.248700
1.780000 0.256466
1.800000 0.342915
1.820000 0.169221
1.840000 0.339560
1.860000 0.205654
1.880000 0.537767
1.900000 0.402014
1.920000 0.391279
1.940000 0.315378
1.960000 0.149920
1.980000 0.280272
2.000000 0.127339
2.020000 -0.111932
2.040000 0.259792
2.060000 -0.041852
2.080000 0.153340
2.100000 0.166558
2.120000 -0.227151
2.140000 0.170747
2.160000 -0.168786
2.180000 -0.309401
2.200000 -0.207106
2.220000 -0.595975
2.240000 -0.380839
2.260000 -0.384326
2.280000 -0.595164
2.300000 -0.115474
2.320000 -0.194623
2.340000 -0.165108
2.360000 -0.079131
2.380000 -0.248973
2.400000 -0.141384
2.420000 0.067492
2.440000 -0.167260
2.460000 0.069070
2.480000 0.109517
2.500000 0.275638
2.520000 0.409559
2.540000 0.407971
2.560000 0.480279
2.580000 0.612092
2.600000 0.678006
2.620000 0.390398
2.640000 0.480483
2.660000 0.382538
2.680000 0.351606
2.700000 0.242267
2.720000 0.124043
2.740000 0.006109
2.760000 0.224920
2.780000 0.103645
2.800000 0.136471
2.820000 0.047265
2.840000 0.072428
2.860000 0.083309
2.880000 -0.272198
2.900000 -0.255573
2.920000 -0.152599
2.940000 -0.291048
2.960000 -0.198565
2.980000 -0.269126
3.000000 -0.476225
3.020000 -0.155645
3.040000 -0.280627
3.060000 -0.127538
3.080000 0.012533
3.100000 -0.179725
3.120000 -0.216130
3.140000 -0.207261
3.160000 -0.551407
3.180000 0.039334
3.200000 -0.009344
3.220000 0.013060
3.240000 0.273527
3.260000 0.109360
3.280000 0.421753
3.300000 0.241420
3.320000 0.201920
3.340000 0.357590
3.360000 0.289825
3.380000 0.040550
3.400000 0.345033
3.420000 0.109547
3.440000 0.557827
3.460000 0.495151
3.480000 0.382503
3.500000 0.311630
3.520000 0.402886
3.540000 0.145753
3.560000 0.053371
3.580000 -0.099518
3.600000 -0.217586
3.620000 -0.078479
3.640000 -0.215597
3.660000 -0.102704
3.680000 -0.318363
3.700000 -0.113242
3.720000 -0.076240
3.740000 -0.188385
3.760000 -0.237573
3.780000 -0.225944
3.800000 -0.366487
3.820000 -0.335452
3.840000 -0.318478
3.860000 -0.352154
3.880000 -0.235007
3.900000 0.120242
3.920000 -0.198549
3.940000 0.079292
3.960000 0.211743
3.980000 0.180080
4.000000 0.214707
4.020000 0.021381
4.040000 0.081417
4.060000 0.114621
4.080000 0.011734
4.100000 -0.003705
4.120000 0.051130
4.140000 0.121488
4.160000 0.340722
4.180000 0.252438
4.200000 0.439041
4.220000 0.405294
4.240000 0.475172
4.260000 0.211356
4.280000 0.320336
4.300000 0.245725
4.320000 0.200433
4.340000 0.127897
4.360000 0.164240
4.380000 0.030642
4.400000 0.204649
4.420000 -0.031684
4.440000 -0.136474
4.460000 0.166935
4.480000 -0.205537
4.500000 0.020623
4.520000 -0.141182
4.540000 -0.006324
4.560000 -0.120097
4.580000 -0.141139
4.600000 -0.023482
4.620000 -0.263421
4.640000 -0.309596
4.660000 -0.053286
4.680000 -0.311061
4.700000 -0.197194
4.720000 -0.004616
4.740000 -0.197131
4.760000 0.040260
4.780000 -0.147501
4.800000 -0.232280
4.820000 -0.080091
4.840000 -0.025872
4.860000 0.069618
4.880000 0.132024
4.900000 0.109382
4.920000 0.317044
4.940000 0.238353
4.960000 0.391818
4.980000 0.352735
5.000000 0.346928
5.020000 0.559155
5.040000 0.324917
5.060000 0.384628
5.080000 0.437213
5.100000 0.500261
5.120000 0.524957
5.140000 0.318692
5.160000 0.407006
5.180000 0.386429
5.200000 0.121732
5.220000 0.103876
5.240000 -0.007759
5.260000 -0.228426
5.280000 0.091557
5.300000 -0.141686
5.320000 -0.175769
5.340000 0.056234
5.360000 -0.139847
5.380000 -0.248525
5.400000 -0.405083
5.420000 -0.543086
5.440000 -0.605228
5.460000 -0.453772
5.480000 -0.632332
5.500000 -0.278857
5.520000 -0.125809
5.540000 -0.307619
5.560000 -0.156702
5.580000 -0.225417
5.600000 -0.103164
5.620000 -0.179194
5.640000 -0.127734
5.660000 -0.188341
5.680000 0.143537
5.700000 0.047410
5.720000 0.233912
5.740000 0.342515
5.760000 0.480074
5.780000 0.526478
5.800000 0.599988
5.820000 0.428251
5.840000 0.408720
5.860000 0.501119
5.880000 0.229850
5.900000 0.255165
5.920000 0.084974
5.940000 0.230521
5.960000 0.289550
5.980000 0.387046
6.000000 0.244289
6.020000 0.402885
6.040000 0.273234
6.060000 0.239922
6.080000 -0.061710
6.100000 -0.188653
6.120000 -0.176610
6.140000 -0.539426
6.160000 -0.292322
6.180000 -0.368200
6.200000 -0.442046
6.220000 -0.086956
6.240000 -0.237524
6.260000 -0.109149
6.280000 0.114621
6.300000 -0.321428
6.320000 -0.323525
6.340000 -0.451779
6.360000 -0.619271
6.380000 -0.210074
6.400000 -0.308296
6.420000 -0.096123
6.440000 0.200226
6.460000 0.195091
6.480000 0.438811
6.500000 0.317047
6.520000 0.432486
6.540000 0.375387
6.560000 0.302796
6.580000 0.173397
6.600000 0.314706
6.620000 0.329726
6.640000 0.499638
6.660000 0.390596
6.680000 0.531012
6.700000 0.648674
6.720000 0.504828
6.740000 0.506630
6.760000 0.264208
6.780000 0.171029
6.800000 -0.042753
6.820000 -0.232043
6.840000 -0.121052
6.860000 -0.080382
6.880000 -0.214688
6.900000 -0.029242
6.920000 -0.100849
6.940000 -0.254431
6.960000 -0.294761
6.980000 -0.387433
7.000000 -0.435287
7.020000 -0.392397
7.040000 -0.361231
7.060000 -0.314569
7.080000 -0.418825
7.100000 -0.446802
7.120000 -0.107055
7.140000 -0.062352
7.160000 0.048612
7.180000 0.090056
7.200000 0.026421
7.220000 0.133539
7.240000 0.015399
7.260000 0.169799
7.280000 0.188015
7.300000 0.186057
7.320000 0.267611
7.340000 0.346012
7.360000 0.462420
7.380000 0.600556
7.400000 0.557739
7.420000 0.432258
7.440000 0.377746
7.460000 0.193769
7.480000 0.222955
7.500000 0.090057
7.520000 0.147336
7.540000 0.166292
7.560000 0.100436
7.580000 -0.021099
7.600000 -0.068353
7.620000 0.019654
7.640000 -0.089638
7.660000 -0.043250
7.680000 -0.303386
7.700000 -0.370787
7.720000 -0.534350
7.740000 -0.506331
7.760000 -0.465337
7.780000 -0.299286
7.800000 -0.128983
7.820000 -0.155927
7.840000 -0.185521
7.860000 -0.254707
7.880000 -0.052327
7.900000 -0.195514
7.920000 -0.097241
7.940000 -0.173111
7.960000 -0.146022
7.980000 -0.002634
8.000000 0.090475
8.020000 0.224838
8.040000 0.338389
8.060000 0.324804
8.080000 0.315508
8.100000 0.285864
8.120000 0.089370
8.140000 0.378119
8.160000 0.093042
8.180000 0.326371
8.200000 0.214992
8.220000 0.272968
8.240000 0.466140
8.260000 0.441360
8.280000 0.463138
8.300000 0.476466
8.320000 0.264170
8.340000 0.169713
8.360000 -0.065215
8.380000 -0.075488
8.400000 0.042980
8.420000 -0.149045
8.440000 0.047137
8.460000 -0.214226
8.480000 -0.051177
8.500000 -0.084061
8.520000 -0.126147
8.540000 -0.199647
8.560000 -0.200450
8.580000 -0.342299
8.600000 -0.478008
8.620000 -0.394154
8.640000 -0.339514
8.660000 -0.084231
8.680000 -0.047599
8.700000 -0.043127
8.720000 -0.050035
8.740000 -0.000872
8.760000 0.042464
8.780000 0.050395
8.800000 0.046709
8.820000 0.210556
8.840000 0.194481
8.860000 0.211542
8.880000 0.241095
8.900000 0.318334
8.920000 0.492715
8.940000 0.420409
8.960000 0.422387
8.980000 0.259892
9.000000 0.266956
9.020000 0.244336
9.040000 0.175098
9.060000 0.211758
9.080000 0.213090
9.100000 0.118259
9.120000 0.131022
9.140000 0.061728
9.160000 0.036211
9.180000 -0.023149
9.200000 -0.126204
9.220000 -0.317746
9.240000 -0.504112
9.260000 -0.432455
9.280000 -0.499697
9.300000 -0.249082
9.320000 -0.307040
9.340000 -0.226435
9.360000 -0.417869
9.380000 -0.249587
9.400000 -0.240881
9.420000 -0.210606
9.440000 -0.167904
9.460000 -0.191761
9.480000 -0.153305
9.500000 -0.129567
9.520000 -0.129675
9.540000 0.212965
9.560000 0.403723
9.580000 0.391514
9.600000 0.367988
9.620000 0.335965
9.640000 0.511338
9.660000 0.267671
9.680000 0.260535
9.700000 0.240616
9.720000 0.292980
9.740000 0.365138
9.760000 0.289925
9.780000 0.329946
9.800000 0.448412
9.820000 0.470235
9.840000 0.311949
9.860000 0.052864
9.880000 0.122768
9.900000 0.012715
9.920000 -0.122779
9.940000 -0.172054
9.960000 -0.322282
9.980000 -0.102970
10.000000 -0.056880

100
tests/data/COLVAR_0-2.xvg Normal file
View File

@@ -0,0 +1,100 @@
0.020000 -0.377860
0.040000 0.010992
0.060000 0.123074
0.080000 0.108291
0.100000 0.261607
0.120000 0.185592
0.140000 0.398266
0.160000 0.461779
0.180000 0.105976
0.200000 0.214612
0.220000 0.239492
0.240000 0.320299
0.260000 0.344827
0.280000 0.223717
0.300000 0.445152
0.320000 0.487640
0.340000 0.568231
0.360000 0.264504
0.380000 0.156700
0.400000 0.339014
0.420000 0.007749
0.440000 -0.024582
0.460000 -0.103746
0.480000 -0.238796
0.500000 0.267790
0.520000 -0.172984
0.540000 -0.162007
0.560000 -0.022318
0.580000 -0.274371
0.600000 -0.170447
0.620000 -0.464711
0.640000 -0.770842
0.660000 -0.160143
0.680000 -0.475005
0.700000 -0.445097
0.720000 -0.251824
0.740000 -0.399393
0.760000 -0.009600
0.780000 0.036937
0.800000 -0.288376
0.820000 0.088705
0.840000 0.035215
0.860000 0.026541
0.880000 0.041992
0.900000 -0.221743
0.920000 0.340514
0.940000 0.290576
0.960000 0.425674
0.980000 0.417250
1.000000 0.511139
1.020000 0.754747
1.040000 0.559245
1.060000 0.278543
1.080000 0.290714
1.100000 0.350660
1.120000 0.265198
1.140000 0.136869
1.160000 0.122245
1.180000 0.298347
1.200000 0.442561
1.220000 0.318732
1.240000 -0.009101
1.260000 0.210199
1.280000 0.092197
1.300000 -0.218855
1.320000 -0.258758
1.340000 -0.547873
1.360000 -0.310370
1.380000 -0.162075
1.400000 -0.425929
1.420000 -0.138428
1.440000 -0.157315
1.460000 -0.141138
1.480000 -0.127917
1.500000 -0.245431
1.520000 -0.346983
1.540000 -0.165304
1.560000 -0.503931
1.580000 -0.515063
1.600000 -0.155765
1.620000 -0.054631
1.640000 0.208200
1.660000 0.237158
1.680000 0.227077
1.700000 0.358599
1.720000 0.361749
1.740000 0.170592
1.760000 0.248700
1.780000 0.256466
1.800000 0.342915
1.820000 0.169221
1.840000 0.339560
1.860000 0.205654
1.880000 0.537767
1.900000 0.402014
1.920000 0.391279
1.940000 0.315378
1.960000 0.149920
1.980000 0.280272
2.000000 0.127339

250
tests/data/COLVAR_0-5.xvg Normal file
View File

@@ -0,0 +1,250 @@
0.020000 -0.377860
0.040000 0.010992
0.060000 0.123074
0.080000 0.108291
0.100000 0.261607
0.120000 0.185592
0.140000 0.398266
0.160000 0.461779
0.180000 0.105976
0.200000 0.214612
0.220000 0.239492
0.240000 0.320299
0.260000 0.344827
0.280000 0.223717
0.300000 0.445152
0.320000 0.487640
0.340000 0.568231
0.360000 0.264504
0.380000 0.156700
0.400000 0.339014
0.420000 0.007749
0.440000 -0.024582
0.460000 -0.103746
0.480000 -0.238796
0.500000 0.267790
0.520000 -0.172984
0.540000 -0.162007
0.560000 -0.022318
0.580000 -0.274371
0.600000 -0.170447
0.620000 -0.464711
0.640000 -0.770842
0.660000 -0.160143
0.680000 -0.475005
0.700000 -0.445097
0.720000 -0.251824
0.740000 -0.399393
0.760000 -0.009600
0.780000 0.036937
0.800000 -0.288376
0.820000 0.088705
0.840000 0.035215
0.860000 0.026541
0.880000 0.041992
0.900000 -0.221743
0.920000 0.340514
0.940000 0.290576
0.960000 0.425674
0.980000 0.417250
1.000000 0.511139
1.020000 0.754747
1.040000 0.559245
1.060000 0.278543
1.080000 0.290714
1.100000 0.350660
1.120000 0.265198
1.140000 0.136869
1.160000 0.122245
1.180000 0.298347
1.200000 0.442561
1.220000 0.318732
1.240000 -0.009101
1.260000 0.210199
1.280000 0.092197
1.300000 -0.218855
1.320000 -0.258758
1.340000 -0.547873
1.360000 -0.310370
1.380000 -0.162075
1.400000 -0.425929
1.420000 -0.138428
1.440000 -0.157315
1.460000 -0.141138
1.480000 -0.127917
1.500000 -0.245431
1.520000 -0.346983
1.540000 -0.165304
1.560000 -0.503931
1.580000 -0.515063
1.600000 -0.155765
1.620000 -0.054631
1.640000 0.208200
1.660000 0.237158
1.680000 0.227077
1.700000 0.358599
1.720000 0.361749
1.740000 0.170592
1.760000 0.248700
1.780000 0.256466
1.800000 0.342915
1.820000 0.169221
1.840000 0.339560
1.860000 0.205654
1.880000 0.537767
1.900000 0.402014
1.920000 0.391279
1.940000 0.315378
1.960000 0.149920
1.980000 0.280272
2.000000 0.127339
2.020000 -0.111932
2.040000 0.259792
2.060000 -0.041852
2.080000 0.153340
2.100000 0.166558
2.120000 -0.227151
2.140000 0.170747
2.160000 -0.168786
2.180000 -0.309401
2.200000 -0.207106
2.220000 -0.595975
2.240000 -0.380839
2.260000 -0.384326
2.280000 -0.595164
2.300000 -0.115474
2.320000 -0.194623
2.340000 -0.165108
2.360000 -0.079131
2.380000 -0.248973
2.400000 -0.141384
2.420000 0.067492
2.440000 -0.167260
2.460000 0.069070
2.480000 0.109517
2.500000 0.275638
2.520000 0.409559
2.540000 0.407971
2.560000 0.480279
2.580000 0.612092
2.600000 0.678006
2.620000 0.390398
2.640000 0.480483
2.660000 0.382538
2.680000 0.351606
2.700000 0.242267
2.720000 0.124043
2.740000 0.006109
2.760000 0.224920
2.780000 0.103645
2.800000 0.136471
2.820000 0.047265
2.840000 0.072428
2.860000 0.083309
2.880000 -0.272198
2.900000 -0.255573
2.920000 -0.152599
2.940000 -0.291048
2.960000 -0.198565
2.980000 -0.269126
3.000000 -0.476225
3.020000 -0.155645
3.040000 -0.280627
3.060000 -0.127538
3.080000 0.012533
3.100000 -0.179725
3.120000 -0.216130
3.140000 -0.207261
3.160000 -0.551407
3.180000 0.039334
3.200000 -0.009344
3.220000 0.013060
3.240000 0.273527
3.260000 0.109360
3.280000 0.421753
3.300000 0.241420
3.320000 0.201920
3.340000 0.357590
3.360000 0.289825
3.380000 0.040550
3.400000 0.345033
3.420000 0.109547
3.440000 0.557827
3.460000 0.495151
3.480000 0.382503
3.500000 0.311630
3.520000 0.402886
3.540000 0.145753
3.560000 0.053371
3.580000 -0.099518
3.600000 -0.217586
3.620000 -0.078479
3.640000 -0.215597
3.660000 -0.102704
3.680000 -0.318363
3.700000 -0.113242
3.720000 -0.076240
3.740000 -0.188385
3.760000 -0.237573
3.780000 -0.225944
3.800000 -0.366487
3.820000 -0.335452
3.840000 -0.318478
3.860000 -0.352154
3.880000 -0.235007
3.900000 0.120242
3.920000 -0.198549
3.940000 0.079292
3.960000 0.211743
3.980000 0.180080
4.000000 0.214707
4.020000 0.021381
4.040000 0.081417
4.060000 0.114621
4.080000 0.011734
4.100000 -0.003705
4.120000 0.051130
4.140000 0.121488
4.160000 0.340722
4.180000 0.252438
4.200000 0.439041
4.220000 0.405294
4.240000 0.475172
4.260000 0.211356
4.280000 0.320336
4.300000 0.245725
4.320000 0.200433
4.340000 0.127897
4.360000 0.164240
4.380000 0.030642
4.400000 0.204649
4.420000 -0.031684
4.440000 -0.136474
4.460000 0.166935
4.480000 -0.205537
4.500000 0.020623
4.520000 -0.141182
4.540000 -0.006324
4.560000 -0.120097
4.580000 -0.141139
4.600000 -0.023482
4.620000 -0.263421
4.640000 -0.309596
4.660000 -0.053286
4.680000 -0.311061
4.700000 -0.197194
4.720000 -0.004616
4.740000 -0.197131
4.760000 0.040260
4.780000 -0.147501
4.800000 -0.232280
4.820000 -0.080091
4.840000 -0.025872
4.860000 0.069618
4.880000 0.132024
4.900000 0.109382
4.920000 0.317044
4.940000 0.238353
4.960000 0.391818
4.980000 0.352735
5.000000 0.346928

250
tests/data/COLVAR_2-7.xvg Normal file
View File

@@ -0,0 +1,250 @@
2.020000 -0.111932
2.040000 0.259792
2.060000 -0.041852
2.080000 0.153340
2.100000 0.166558
2.120000 -0.227151
2.140000 0.170747
2.160000 -0.168786
2.180000 -0.309401
2.200000 -0.207106
2.220000 -0.595975
2.240000 -0.380839
2.260000 -0.384326
2.280000 -0.595164
2.300000 -0.115474
2.320000 -0.194623
2.340000 -0.165108
2.360000 -0.079131
2.380000 -0.248973
2.400000 -0.141384
2.420000 0.067492
2.440000 -0.167260
2.460000 0.069070
2.480000 0.109517
2.500000 0.275638
2.520000 0.409559
2.540000 0.407971
2.560000 0.480279
2.580000 0.612092
2.600000 0.678006
2.620000 0.390398
2.640000 0.480483
2.660000 0.382538
2.680000 0.351606
2.700000 0.242267
2.720000 0.124043
2.740000 0.006109
2.760000 0.224920
2.780000 0.103645
2.800000 0.136471
2.820000 0.047265
2.840000 0.072428
2.860000 0.083309
2.880000 -0.272198
2.900000 -0.255573
2.920000 -0.152599
2.940000 -0.291048
2.960000 -0.198565
2.980000 -0.269126
3.000000 -0.476225
3.020000 -0.155645
3.040000 -0.280627
3.060000 -0.127538
3.080000 0.012533
3.100000 -0.179725
3.120000 -0.216130
3.140000 -0.207261
3.160000 -0.551407
3.180000 0.039334
3.200000 -0.009344
3.220000 0.013060
3.240000 0.273527
3.260000 0.109360
3.280000 0.421753
3.300000 0.241420
3.320000 0.201920
3.340000 0.357590
3.360000 0.289825
3.380000 0.040550
3.400000 0.345033
3.420000 0.109547
3.440000 0.557827
3.460000 0.495151
3.480000 0.382503
3.500000 0.311630
3.520000 0.402886
3.540000 0.145753
3.560000 0.053371
3.580000 -0.099518
3.600000 -0.217586
3.620000 -0.078479
3.640000 -0.215597
3.660000 -0.102704
3.680000 -0.318363
3.700000 -0.113242
3.720000 -0.076240
3.740000 -0.188385
3.760000 -0.237573
3.780000 -0.225944
3.800000 -0.366487
3.820000 -0.335452
3.840000 -0.318478
3.860000 -0.352154
3.880000 -0.235007
3.900000 0.120242
3.920000 -0.198549
3.940000 0.079292
3.960000 0.211743
3.980000 0.180080
4.000000 0.214707
4.020000 0.021381
4.040000 0.081417
4.060000 0.114621
4.080000 0.011734
4.100000 -0.003705
4.120000 0.051130
4.140000 0.121488
4.160000 0.340722
4.180000 0.252438
4.200000 0.439041
4.220000 0.405294
4.240000 0.475172
4.260000 0.211356
4.280000 0.320336
4.300000 0.245725
4.320000 0.200433
4.340000 0.127897
4.360000 0.164240
4.380000 0.030642
4.400000 0.204649
4.420000 -0.031684
4.440000 -0.136474
4.460000 0.166935
4.480000 -0.205537
4.500000 0.020623
4.520000 -0.141182
4.540000 -0.006324
4.560000 -0.120097
4.580000 -0.141139
4.600000 -0.023482
4.620000 -0.263421
4.640000 -0.309596
4.660000 -0.053286
4.680000 -0.311061
4.700000 -0.197194
4.720000 -0.004616
4.740000 -0.197131
4.760000 0.040260
4.780000 -0.147501
4.800000 -0.232280
4.820000 -0.080091
4.840000 -0.025872
4.860000 0.069618
4.880000 0.132024
4.900000 0.109382
4.920000 0.317044
4.940000 0.238353
4.960000 0.391818
4.980000 0.352735
5.000000 0.346928
5.020000 0.559155
5.040000 0.324917
5.060000 0.384628
5.080000 0.437213
5.100000 0.500261
5.120000 0.524957
5.140000 0.318692
5.160000 0.407006
5.180000 0.386429
5.200000 0.121732
5.220000 0.103876
5.240000 -0.007759
5.260000 -0.228426
5.280000 0.091557
5.300000 -0.141686
5.320000 -0.175769
5.340000 0.056234
5.360000 -0.139847
5.380000 -0.248525
5.400000 -0.405083
5.420000 -0.543086
5.440000 -0.605228
5.460000 -0.453772
5.480000 -0.632332
5.500000 -0.278857
5.520000 -0.125809
5.540000 -0.307619
5.560000 -0.156702
5.580000 -0.225417
5.600000 -0.103164
5.620000 -0.179194
5.640000 -0.127734
5.660000 -0.188341
5.680000 0.143537
5.700000 0.047410
5.720000 0.233912
5.740000 0.342515
5.760000 0.480074
5.780000 0.526478
5.800000 0.599988
5.820000 0.428251
5.840000 0.408720
5.860000 0.501119
5.880000 0.229850
5.900000 0.255165
5.920000 0.084974
5.940000 0.230521
5.960000 0.289550
5.980000 0.387046
6.000000 0.244289
6.020000 0.402885
6.040000 0.273234
6.060000 0.239922
6.080000 -0.061710
6.100000 -0.188653
6.120000 -0.176610
6.140000 -0.539426
6.160000 -0.292322
6.180000 -0.368200
6.200000 -0.442046
6.220000 -0.086956
6.240000 -0.237524
6.260000 -0.109149
6.280000 0.114621
6.300000 -0.321428
6.320000 -0.323525
6.340000 -0.451779
6.360000 -0.619271
6.380000 -0.210074
6.400000 -0.308296
6.420000 -0.096123
6.440000 0.200226
6.460000 0.195091
6.480000 0.438811
6.500000 0.317047
6.520000 0.432486
6.540000 0.375387
6.560000 0.302796
6.580000 0.173397
6.600000 0.314706
6.620000 0.329726
6.640000 0.499638
6.660000 0.390596
6.680000 0.531012
6.700000 0.648674
6.720000 0.504828
6.740000 0.506630
6.760000 0.264208
6.780000 0.171029
6.800000 -0.042753
6.820000 -0.232043
6.840000 -0.121052
6.860000 -0.080382
6.880000 -0.214688
6.900000 -0.029242
6.920000 -0.100849
6.940000 -0.254431
6.960000 -0.294761
6.980000 -0.387433
7.000000 -0.435287

250
tests/data/COLVAR_5-10.xvg Normal file
View File

@@ -0,0 +1,250 @@
5.020000 0.559155
5.040000 0.324917
5.060000 0.384628
5.080000 0.437213
5.100000 0.500261
5.120000 0.524957
5.140000 0.318692
5.160000 0.407006
5.180000 0.386429
5.200000 0.121732
5.220000 0.103876
5.240000 -0.007759
5.260000 -0.228426
5.280000 0.091557
5.300000 -0.141686
5.320000 -0.175769
5.340000 0.056234
5.360000 -0.139847
5.380000 -0.248525
5.400000 -0.405083
5.420000 -0.543086
5.440000 -0.605228
5.460000 -0.453772
5.480000 -0.632332
5.500000 -0.278857
5.520000 -0.125809
5.540000 -0.307619
5.560000 -0.156702
5.580000 -0.225417
5.600000 -0.103164
5.620000 -0.179194
5.640000 -0.127734
5.660000 -0.188341
5.680000 0.143537
5.700000 0.047410
5.720000 0.233912
5.740000 0.342515
5.760000 0.480074
5.780000 0.526478
5.800000 0.599988
5.820000 0.428251
5.840000 0.408720
5.860000 0.501119
5.880000 0.229850
5.900000 0.255165
5.920000 0.084974
5.940000 0.230521
5.960000 0.289550
5.980000 0.387046
6.000000 0.244289
6.020000 0.402885
6.040000 0.273234
6.060000 0.239922
6.080000 -0.061710
6.100000 -0.188653
6.120000 -0.176610
6.140000 -0.539426
6.160000 -0.292322
6.180000 -0.368200
6.200000 -0.442046
6.220000 -0.086956
6.240000 -0.237524
6.260000 -0.109149
6.280000 0.114621
6.300000 -0.321428
6.320000 -0.323525
6.340000 -0.451779
6.360000 -0.619271
6.380000 -0.210074
6.400000 -0.308296
6.420000 -0.096123
6.440000 0.200226
6.460000 0.195091
6.480000 0.438811
6.500000 0.317047
6.520000 0.432486
6.540000 0.375387
6.560000 0.302796
6.580000 0.173397
6.600000 0.314706
6.620000 0.329726
6.640000 0.499638
6.660000 0.390596
6.680000 0.531012
6.700000 0.648674
6.720000 0.504828
6.740000 0.506630
6.760000 0.264208
6.780000 0.171029
6.800000 -0.042753
6.820000 -0.232043
6.840000 -0.121052
6.860000 -0.080382
6.880000 -0.214688
6.900000 -0.029242
6.920000 -0.100849
6.940000 -0.254431
6.960000 -0.294761
6.980000 -0.387433
7.000000 -0.435287
7.020000 -0.392397
7.040000 -0.361231
7.060000 -0.314569
7.080000 -0.418825
7.100000 -0.446802
7.120000 -0.107055
7.140000 -0.062352
7.160000 0.048612
7.180000 0.090056
7.200000 0.026421
7.220000 0.133539
7.240000 0.015399
7.260000 0.169799
7.280000 0.188015
7.300000 0.186057
7.320000 0.267611
7.340000 0.346012
7.360000 0.462420
7.380000 0.600556
7.400000 0.557739
7.420000 0.432258
7.440000 0.377746
7.460000 0.193769
7.480000 0.222955
7.500000 0.090057
7.520000 0.147336
7.540000 0.166292
7.560000 0.100436
7.580000 -0.021099
7.600000 -0.068353
7.620000 0.019654
7.640000 -0.089638
7.660000 -0.043250
7.680000 -0.303386
7.700000 -0.370787
7.720000 -0.534350
7.740000 -0.506331
7.760000 -0.465337
7.780000 -0.299286
7.800000 -0.128983
7.820000 -0.155927
7.840000 -0.185521
7.860000 -0.254707
7.880000 -0.052327
7.900000 -0.195514
7.920000 -0.097241
7.940000 -0.173111
7.960000 -0.146022
7.980000 -0.002634
8.000000 0.090475
8.020000 0.224838
8.040000 0.338389
8.060000 0.324804
8.080000 0.315508
8.100000 0.285864
8.120000 0.089370
8.140000 0.378119
8.160000 0.093042
8.180000 0.326371
8.200000 0.214992
8.220000 0.272968
8.240000 0.466140
8.260000 0.441360
8.280000 0.463138
8.300000 0.476466
8.320000 0.264170
8.340000 0.169713
8.360000 -0.065215
8.380000 -0.075488
8.400000 0.042980
8.420000 -0.149045
8.440000 0.047137
8.460000 -0.214226
8.480000 -0.051177
8.500000 -0.084061
8.520000 -0.126147
8.540000 -0.199647
8.560000 -0.200450
8.580000 -0.342299
8.600000 -0.478008
8.620000 -0.394154
8.640000 -0.339514
8.660000 -0.084231
8.680000 -0.047599
8.700000 -0.043127
8.720000 -0.050035
8.740000 -0.000872
8.760000 0.042464
8.780000 0.050395
8.800000 0.046709
8.820000 0.210556
8.840000 0.194481
8.860000 0.211542
8.880000 0.241095
8.900000 0.318334
8.920000 0.492715
8.940000 0.420409
8.960000 0.422387
8.980000 0.259892
9.000000 0.266956
9.020000 0.244336
9.040000 0.175098
9.060000 0.211758
9.080000 0.213090
9.100000 0.118259
9.120000 0.131022
9.140000 0.061728
9.160000 0.036211
9.180000 -0.023149
9.200000 -0.126204
9.220000 -0.317746
9.240000 -0.504112
9.260000 -0.432455
9.280000 -0.499697
9.300000 -0.249082
9.320000 -0.307040
9.340000 -0.226435
9.360000 -0.417869
9.380000 -0.249587
9.400000 -0.240881
9.420000 -0.210606
9.440000 -0.167904
9.460000 -0.191761
9.480000 -0.153305
9.500000 -0.129567
9.520000 -0.129675
9.540000 0.212965
9.560000 0.403723
9.580000 0.391514
9.600000 0.367988
9.620000 0.335965
9.640000 0.511338
9.660000 0.267671
9.680000 0.260535
9.700000 0.240616
9.720000 0.292980
9.740000 0.365138
9.760000 0.289925
9.780000 0.329946
9.800000 0.448412
9.820000 0.470235
9.840000 0.311949
9.860000 0.052864
9.880000 0.122768
9.900000 0.012715
9.920000 -0.122779
9.940000 -0.172054
9.960000 -0.322282
9.980000 -0.102970
10.000000 -0.056880

150
tests/data/COLVAR_7-10.xvg Normal file
View File

@@ -0,0 +1,150 @@
7.020000 -0.392397
7.040000 -0.361231
7.060000 -0.314569
7.080000 -0.418825
7.100000 -0.446802
7.120000 -0.107055
7.140000 -0.062352
7.160000 0.048612
7.180000 0.090056
7.200000 0.026421
7.220000 0.133539
7.240000 0.015399
7.260000 0.169799
7.280000 0.188015
7.300000 0.186057
7.320000 0.267611
7.340000 0.346012
7.360000 0.462420
7.380000 0.600556
7.400000 0.557739
7.420000 0.432258
7.440000 0.377746
7.460000 0.193769
7.480000 0.222955
7.500000 0.090057
7.520000 0.147336
7.540000 0.166292
7.560000 0.100436
7.580000 -0.021099
7.600000 -0.068353
7.620000 0.019654
7.640000 -0.089638
7.660000 -0.043250
7.680000 -0.303386
7.700000 -0.370787
7.720000 -0.534350
7.740000 -0.506331
7.760000 -0.465337
7.780000 -0.299286
7.800000 -0.128983
7.820000 -0.155927
7.840000 -0.185521
7.860000 -0.254707
7.880000 -0.052327
7.900000 -0.195514
7.920000 -0.097241
7.940000 -0.173111
7.960000 -0.146022
7.980000 -0.002634
8.000000 0.090475
8.020000 0.224838
8.040000 0.338389
8.060000 0.324804
8.080000 0.315508
8.100000 0.285864
8.120000 0.089370
8.140000 0.378119
8.160000 0.093042
8.180000 0.326371
8.200000 0.214992
8.220000 0.272968
8.240000 0.466140
8.260000 0.441360
8.280000 0.463138
8.300000 0.476466
8.320000 0.264170
8.340000 0.169713
8.360000 -0.065215
8.380000 -0.075488
8.400000 0.042980
8.420000 -0.149045
8.440000 0.047137
8.460000 -0.214226
8.480000 -0.051177
8.500000 -0.084061
8.520000 -0.126147
8.540000 -0.199647
8.560000 -0.200450
8.580000 -0.342299
8.600000 -0.478008
8.620000 -0.394154
8.640000 -0.339514
8.660000 -0.084231
8.680000 -0.047599
8.700000 -0.043127
8.720000 -0.050035
8.740000 -0.000872
8.760000 0.042464
8.780000 0.050395
8.800000 0.046709
8.820000 0.210556
8.840000 0.194481
8.860000 0.211542
8.880000 0.241095
8.900000 0.318334
8.920000 0.492715
8.940000 0.420409
8.960000 0.422387
8.980000 0.259892
9.000000 0.266956
9.020000 0.244336
9.040000 0.175098
9.060000 0.211758
9.080000 0.213090
9.100000 0.118259
9.120000 0.131022
9.140000 0.061728
9.160000 0.036211
9.180000 -0.023149
9.200000 -0.126204
9.220000 -0.317746
9.240000 -0.504112
9.260000 -0.432455
9.280000 -0.499697
9.300000 -0.249082
9.320000 -0.307040
9.340000 -0.226435
9.360000 -0.417869
9.380000 -0.249587
9.400000 -0.240881
9.420000 -0.210606
9.440000 -0.167904
9.460000 -0.191761
9.480000 -0.153305
9.500000 -0.129567
9.520000 -0.129675
9.540000 0.212965
9.560000 0.403723
9.580000 0.391514
9.600000 0.367988
9.620000 0.335965
9.640000 0.511338
9.660000 0.267671
9.680000 0.260535
9.700000 0.240616
9.720000 0.292980
9.740000 0.365138
9.760000 0.289925
9.780000 0.329946
9.800000 0.448412
9.820000 0.470235
9.840000 0.311949
9.860000 0.052864
9.880000 0.122768
9.900000 0.012715
9.920000 -0.122779
9.940000 -0.172054
9.960000 -0.322282
9.980000 -0.102970
10.000000 -0.056880

12
tests/data/metadata_convdt.dat Normal file
View File

@@ -0,0 +1,12 @@
# 500 pts
COLVAR_0-10.xvg 0.0 100
# 100 pts
COLVAR_0-2.xvg 0.0 100
# 250 pts
COLVAR_0-5.xvg 0.0 100
# 250 pts
COLVAR_5-10.xvg 0.0 100
# 150 pts
COLVAR_7-10.xvg 0.0 100
# 250 pts
COLVAR_2-7.xvg 0.0 100

1
tests/data/metadata_convdt_single.dat Normal file
View File

@@ -0,0 +1 @@
COLVAR_2-7.xvg 0.0 100