bauer/WHAM
1
0
Fork 0
mirror of https://github.com/dnlbauer/WHAM.git synced 2026-09-10 22:25:31 +00:00
Code Issues Packages Projects Releases Wiki Activity

non-cyclic 1d test

Browse Source
This commit is contained in:
Daniel Bauer
2020-03-07 21:10:31 +01:00
parent d3a70520df
commit cd7bea063f
707 changed files with 3400420 additions and 226 deletions
Download Patch File Download Diff File Expand all files Collapse all files

53
tests/integration.rs → tests/cli.rs
View File

@@ -20,7 +20,7 @@ mod integration {
fn unparseable_bias_pos() {
let output = Command::new("./target/debug/wham")
.args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"])
.args(&["-f", "tests/metadata_unparseable1.dat"])
.args(&["-f", "tests/data/metadata_unparseable1.dat"])
.args(&["-o", "/dev/null"])
.output()
.expect("failed to execute process");
@@ -35,7 +35,7 @@ mod integration {
fn unparseable_bias_fc() {
let output = Command::new("./target/debug/wham")
.args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"])
.args(&["-f", "tests/metadata_unparseable2.dat"])
.args(&["-f", "tests/data/metadata_unparseable2.dat"])
.args(&["-o", "/dev/null"])
.output()
.expect("failed to execute process");
@@ -51,7 +51,7 @@ mod integration {
let output = Command::new("./target/debug/wham")
.args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"])
.args(&["--iterations", "10"])
.args(&["-f", "example/1d/metadata.dat"])
.args(&["-f", "example/1d_cyclic/metadata.dat"])
.args(&["-o", "/dev/null"])
.output()
.expect("failed to execute process");
@@ -66,7 +66,7 @@ mod integration {
fn unparseable_timeseries() {
let output = Command::new("./target/debug/wham")
.args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"])
.args(&["-f", "tests/metadata_unparseable3.dat"])
.args(&["-f", "tests/data/metadata_unparseable3.dat"])
.args(&["-o", "/dev/null"])
.output()
.expect("failed to execute process");
@@ -81,7 +81,7 @@ mod integration {
fn unparseable_timeseries_empty() {
let output = Command::new("./target/debug/wham")
.args(&["--bins", "100", "--min", "-3.0", "--max", "3.0", "-T", "300"])
.args(&["-f", "tests/metadata_unparseable4.dat"])
.args(&["-f", "tests/data/metadata_unparseable4.dat"])
.args(&["-o", "/dev/null"])
.output()
.expect("failed to execute process");
@@ -96,8 +96,8 @@ mod integration {
fn skip_rows() {
let output = Command::new("./target/debug/wham")
.args(&["--bins", "100", "--max", "3.14", "--min", "-3.14", "-T", "300", "--cyclic"])
.args(&["-f", "example/1d/metadata.dat"])
.args(&["-o", "/tmp/wham_test_1d.out"])
.args(&["-f", "example/1d_cyclic/metadata.dat"])
.args(&["-o", "/tmp/wham_test_1d_cyclic.out"])
.args(&["--start", "50", "--end", "60"])
.args(&["-v"])
.output()
@@ -110,43 +110,4 @@ mod integration {
));
}
#[test]
fn wham_1d() {;
Command::new("./target/debug/wham")
.args(&["--bins", "100", "--max", "3.14", "--min", "-3.14", "-T", "300", "--cyclic"])
.args(&["-f", "example/1d/metadata.dat"])
.args(&["-o", "/tmp/wham_test_1d.out"])
.output()
.expect("failed to execute process");
assert!(fs::metadata("/tmp/wham_test_1d.out").is_ok());
let output = Command::new("diff")
.arg("/tmp/wham_test_1d.out")
.arg("example/1d/wham.out")
.output()
.expect("failed to run diff");
let output_len = String::from_utf8_lossy(&output.stdout).len();
assert_eq!(output_len, 0);
}
#[test]
#[ignore] // expensive
fn wham_2d() {;
Command::new("./target/debug/wham")
.args(&["--bins", "100,100", "--max", "3.14,3.14", "--min", "-3.14,-3.14", "-T", "300", "--cyclic"])
.args(&["-f", "example/2d/metadata.dat"])
.args(&["-o", "/tmp/wham_test_2d.out"])
.output()
.expect("failed to execute process");
assert!(fs::metadata("/tmp/wham_test_2d.out").is_ok());
let output = Command::new("diff")
.arg("/tmp/wham_test_2d.out")
.arg("example/2d/wham.out")
.output()
.expect("failed to run diff");
let output_len = String::from_utf8_lossy(&output.stdout).len();
assert_eq!(output_len, 0);
}
}

0
tests/COLVAR_unparseable_1.xvg → tests/data/COLVAR_unparseable_1.xvg
View File

0
tests/COLVAR_unparseable_2.xvg → tests/data/COLVAR_unparseable_2.xvg
View File

25
tests/data/metadata_unparseable1.dat Normal file
View File

@@ -0,0 +1,25 @@
../../example/1d_cyclic/COLVAR+0.0.xvg qwert 100
../../example/1d_cyclic/COLVAR+0.25.xvg 0.25 100
../../example/1d_cyclic/COLVAR+0.5.xvg 0.5 100
../../example/1d_cyclic/COLVAR+0.75.xvg 0.75 100
../../example/1d_cyclic/COLVAR+1.0.xvg 1.0 100
../../example/1d_cyclic/COLVAR+1.25.xvg 1.25 100
../../example/1d_cyclic/COLVAR+1.5.xvg 1.5 100
../../example/1d_cyclic/COLVAR+1.75.xvg 1.75 100
../../example/1d_cyclic/COLVAR+2.0.xvg 2.0 100
../../example/1d_cyclic/COLVAR+2.25.xvg 2.25 100
../../example/1d_cyclic/COLVAR+2.5.xvg 2.5 100
../../example/1d_cyclic/COLVAR+2.75.xvg 2.75 100
../../example/1d_cyclic/COLVAR+3.0.xvg 3.0 100
../../example/1d_cyclic/COLVAR-0.25.xvg -0.25 100
../../example/1d_cyclic/COLVAR-0.5.xvg -0.5 100
../../example/1d_cyclic/COLVAR-0.75.xvg -0.75 100
../../example/1d_cyclic/COLVAR-1.0.xvg -1.0 100
../../example/1d_cyclic/COLVAR-1.25.xvg -1.25 100
../../example/1d_cyclic/COLVAR-1.5.xvg -1.5 100
../../example/1d_cyclic/COLVAR-1.75.xvg -1.75 100
../../example/1d_cyclic/COLVAR-2.0.xvg -2.0 100
../../example/1d_cyclic/COLVAR-2.25.xvg -2.25 100
../../example/1d_cyclic/COLVAR-2.5.xvg -2.5 100
../../example/1d_cyclic/COLVAR-2.75.xvg -2.75 100
../../example/1d_cyclic/COLVAR-3.0.xvg -3.0 100

25
tests/data/metadata_unparseable2.dat Normal file
View File

@@ -0,0 +1,25 @@
../../example/1d_cyclic/COLVAR+0.0.xvg 0.0 qwert
../../example/1d_cyclic/COLVAR+0.25.xvg 0.25 100
../../example/1d_cyclic/COLVAR+0.5.xvg 0.5 100
../../example/1d_cyclic/COLVAR+0.75.xvg 0.75 100
../../example/1d_cyclic/COLVAR+1.0.xvg 1.0 100
../../example/1d_cyclic/COLVAR+1.25.xvg 1.25 100
../../example/1d_cyclic/COLVAR+1.5.xvg 1.5 100
../../example/1d_cyclic/COLVAR+1.75.xvg 1.75 100
../../example/1d_cyclic/COLVAR+2.0.xvg 2.0 100
../../example/1d_cyclic/COLVAR+2.25.xvg 2.25 100
../../example/1d_cyclic/COLVAR+2.5.xvg 2.5 100
../../example/1d_cyclic/COLVAR+2.75.xvg 2.75 100
../../example/1d_cyclic/COLVAR+3.0.xvg 3.0 100
../../example/1d_cyclic/COLVAR-0.25.xvg -0.25 100
../../example/1d_cyclic/COLVAR-0.5.xvg -0.5 100
../../example/1d_cyclic/COLVAR-0.75.xvg -0.75 100
../../example/1d_cyclic/COLVAR-1.0.xvg -1.0 100
../../example/1d_cyclic/COLVAR-1.25.xvg -1.25 100
../../example/1d_cyclic/COLVAR-1.5.xvg -1.5 100
../../example/1d_cyclic/COLVAR-1.75.xvg -1.75 100
../../example/1d_cyclic/COLVAR-2.0.xvg -2.0 100
../../example/1d_cyclic/COLVAR-2.25.xvg -2.25 100
../../example/1d_cyclic/COLVAR-2.5.xvg -2.5 100
../../example/1d_cyclic/COLVAR-2.75.xvg -2.75 100
../../example/1d_cyclic/COLVAR-3.0.xvg -3.0 100

0
tests/metadata_unparseable3.dat → tests/data/metadata_unparseable3.dat
View File

0
tests/metadata_unparseable4.dat → tests/data/metadata_unparseable4.dat
View File

66
tests/examples.rs Normal file
View File

@@ -0,0 +1,66 @@
use std::process::Command;
use std::fs;
#[cfg(test)]
mod integration {
use Command;
use fs;
#[test]
fn wham_1d() {
Command::new("./target/debug/wham")
.args(&["--bins", "100", "--max", "4.5", "--min", "0.7", "-T", "310"])
.args(&["-f", "example/1d/metadata.dat"])
.args(&["-o", "/tmp/wham_test_1d.out"])
.output()
.expect("failed to execute process");
assert!(fs::metadata("/tmp/wham_test_1d.out").is_ok());
let output = Command::new("diff")
.arg("/tmp/wham_test_1d.out")
.arg("example/1d/wham.out")
.output()
.expect("failed to run diff");
let output_len = String::from_utf8_lossy(&output.stdout).len();
assert_eq!(output_len, 0);
}
#[test]
fn wham_1d_cyclic() {
Command::new("./target/debug/wham")
.args(&["--bins", "100", "--max", "3.14", "--min", "-3.14", "-T", "300", "--cyclic"])
.args(&["-f", "example/1d_cyclic/metadata.dat"])
.args(&["-o", "/tmp/wham_test_1d_cyclic.out"])
.output()
.expect("failed to execute process");
assert!(fs::metadata("/tmp/wham_test_1d_cyclic.out").is_ok());
let output = Command::new("diff")
.arg("/tmp/wham_test_1d_cyclic.out")
.arg("example/1d_cyclic/wham.out")
.output()
.expect("failed to run diff");
let output_len = String::from_utf8_lossy(&output.stdout).len();
assert_eq!(output_len, 0);
}
#[test]
#[ignore] // expensive
fn wham_2d_cyclic() {
Command::new("./target/debug/wham")
.args(&["--bins", "100,100", "--max", "3.14,3.14", "--min", "-3.14,-3.14", "-T", "300", "--cyclic"])
.args(&["-f", "example/2d_cyclic/metadata.dat"])
.args(&["-o", "/tmp/wham_test_2d_cyclic.out"])
.output()
.expect("failed to execute process");
assert!(fs::metadata("/tmp/wham_test_2d_cyclic.out").is_ok());
let output = Command::new("diff")
.arg("/tmp/wham_test_2d_cyclic.out")
.arg("example/2d_cyclic/wham.out")
.output()
.expect("failed to run diff");
let output_len = String::from_utf8_lossy(&output.stdout).len();
assert_eq!(output_len, 0);
}
}

25
tests/metadata_unparseable1.dat
View File

@@ -1,25 +0,0 @@
../example/1d/COLVAR+0.0.xvg qwert 100
../example/1d/COLVAR+0.25.xvg 0.25 100
../example/1d/COLVAR+0.5.xvg 0.5 100
../example/1d/COLVAR+0.75.xvg 0.75 100
../example/1d/COLVAR+1.0.xvg 1.0 100
../example/1d/COLVAR+1.25.xvg 1.25 100
../example/1d/COLVAR+1.5.xvg 1.5 100
../example/1d/COLVAR+1.75.xvg 1.75 100
../example/1d/COLVAR+2.0.xvg 2.0 100
../example/1d/COLVAR+2.25.xvg 2.25 100
../example/1d/COLVAR+2.5.xvg 2.5 100
../example/1d/COLVAR+2.75.xvg 2.75 100
../example/1d/COLVAR+3.0.xvg 3.0 100
../example/1d/COLVAR-0.25.xvg -0.25 100
../example/1d/COLVAR-0.5.xvg -0.5 100
../example/1d/COLVAR-0.75.xvg -0.75 100
../example/1d/COLVAR-1.0.xvg -1.0 100
../example/1d/COLVAR-1.25.xvg -1.25 100
../example/1d/COLVAR-1.5.xvg -1.5 100
../example/1d/COLVAR-1.75.xvg -1.75 100
../example/1d/COLVAR-2.0.xvg -2.0 100
../example/1d/COLVAR-2.25.xvg -2.25 100
../example/1d/COLVAR-2.5.xvg -2.5 100
../example/1d/COLVAR-2.75.xvg -2.75 100
../example/1d/COLVAR-3.0.xvg -3.0 100

25
tests/metadata_unparseable2.dat
View File

@@ -1,25 +0,0 @@
../example/1d/COLVAR+0.0.xvg 0.0 qwert
../example/1d/COLVAR+0.25.xvg 0.25 100
../example/1d/COLVAR+0.5.xvg 0.5 100
../example/1d/COLVAR+0.75.xvg 0.75 100
../example/1d/COLVAR+1.0.xvg 1.0 100
../example/1d/COLVAR+1.25.xvg 1.25 100
../example/1d/COLVAR+1.5.xvg 1.5 100
../example/1d/COLVAR+1.75.xvg 1.75 100
../example/1d/COLVAR+2.0.xvg 2.0 100
../example/1d/COLVAR+2.25.xvg 2.25 100
../example/1d/COLVAR+2.5.xvg 2.5 100
../example/1d/COLVAR+2.75.xvg 2.75 100
../example/1d/COLVAR+3.0.xvg 3.0 100
../example/1d/COLVAR-0.25.xvg -0.25 100
../example/1d/COLVAR-0.5.xvg -0.5 100
../example/1d/COLVAR-0.75.xvg -0.75 100
../example/1d/COLVAR-1.0.xvg -1.0 100
../example/1d/COLVAR-1.25.xvg -1.25 100
../example/1d/COLVAR-1.5.xvg -1.5 100
../example/1d/COLVAR-1.75.xvg -1.75 100
../example/1d/COLVAR-2.0.xvg -2.0 100
../example/1d/COLVAR-2.25.xvg -2.25 100
../example/1d/COLVAR-2.5.xvg -2.5 100
../example/1d/COLVAR-2.75.xvg -2.75 100
../example/1d/COLVAR-3.0.xvg -3.0 100