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test appending

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This commit is contained in:
daniel
2020-11-19 10:24:11 +01:00
parent ee9158555e
commit faaa335e37
1 changed files with 74 additions and 12 deletions
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86
src/lib.rs
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@@ -502,14 +502,15 @@ mod tests {
use tempfile::NamedTempFile;
#[test]
fn test_read_write_xtc() -> Result<()> {
fn test_write_append_read_xtc() -> Result<()> {
let tempfile = NamedTempFile::new().expect("Could not create temporary file");
let tmp_path = tempfile.path();
let natoms = 2;
// write frame 1
let frame = Frame {
step: 5,
time: 2.0,
step: 1,
time: 1.0,
box_vector: [[1.0, 2.0, 3.0], [2.0, 1.0, 3.0], [3.0, 2.0, 1.0]],
coords: vec![[1.0, 1.0, 1.0], [1.0, 1.0, 1.0]],
};
@@ -521,11 +522,28 @@ mod tests {
}
f.flush()?;
// append frame 2
let frame2 = Frame {
step: 2,
time: 2.0,
box_vector: [[1.0, 2.0, 3.0], [2.0, 1.0, 3.0], [3.0, 2.0, 1.0]],
coords: vec![[1.0, 1.0, 1.0], [1.0, 1.0, 1.0]],
};
let mut f = XTCTrajectory::open_append(&tmp_path)?;
let write_status = f.write(&frame2);
match write_status {
Err(_) => panic!("Failed"),
Ok(()) => {}
}
f.flush()?;
// open trj for read
let mut new_frame = Frame::with_len(natoms);
let mut f = XTCTrajectory::open_read(tmp_path)?;
let num_atoms = f.get_num_atoms()?;
assert_eq!(num_atoms, natoms);
// check frame 1 ...
let read_status = f.read(&mut new_frame);
match read_status {
Err(e) => assert!(false, "{:?}", e),
@@ -537,22 +555,36 @@ mod tests {
assert_approx_eq!(new_frame.time, frame.time);
assert_eq!(new_frame.box_vector, frame.box_vector);
assert_eq!(new_frame.coords, frame.coords);
// and check frame 1 ...
let read_status = f.read(&mut new_frame);
match read_status {
Err(e) => assert!(false, "{:?}", e),
Ok(()) => {}
}
assert_eq!(new_frame.len(), frame2.len());
assert_eq!(new_frame.step, frame2.step);
assert_approx_eq!(new_frame.time, frame2.time);
assert_eq!(new_frame.box_vector, frame2.box_vector);
assert_eq!(new_frame.coords, frame2.coords);
Ok(())
}
#[test]
fn test_read_write_trr() -> Result<()> {
fn test_write_append_read_trr() -> Result<()> {
let tempfile = NamedTempFile::new().expect("Could not create temporary file");
let tmp_path = tempfile.path();
let natoms = 2;
// write frame 1
let frame = Frame {
step: 5,
time: 2.0,
step: 1,
time: 1.0,
box_vector: [[1.0, 2.0, 3.0], [2.0, 1.0, 3.0], [3.0, 2.0, 1.0]],
coords: vec![[1.0, 1.0, 1.0], [1.0, 1.0, 1.0]],
};
let mut f = TRRTrajectory::open_write(tmp_path)?;
let mut f = TRRTrajectory::open_write(&tmp_path)?;
let write_status = f.write(&frame);
match write_status {
Err(_) => panic!("Failed"),
@@ -560,11 +592,28 @@ mod tests {
}
f.flush()?;
// append frame 2
let frame2 = Frame {
step: 2,
time: 2.0,
box_vector: [[1.0, 2.0, 3.0], [2.0, 1.0, 3.0], [3.0, 2.0, 1.0]],
coords: vec![[1.0, 1.0, 1.0], [1.0, 1.0, 1.0]],
};
let mut f = TRRTrajectory::open_append(&tmp_path)?;
let write_status = f.write(&frame2);
match write_status {
Err(_) => panic!("Failed"),
Ok(()) => {}
}
f.flush()?;
// open trj for read
let mut new_frame = Frame::with_len(natoms);
let mut f = TRRTrajectory::open_read(tmp_path)?;
// let num_atoms = f.get_num_atoms()?;
// assert_eq!(num_atoms, natoms);
let num_atoms = f.get_num_atoms()?;
assert_eq!(num_atoms, natoms);
// check frame 1 ...
let read_status = f.read(&mut new_frame);
match read_status {
Err(e) => assert!(false, "{:?}", e),
@@ -573,9 +622,22 @@ mod tests {
assert_eq!(new_frame.len(), frame.len());
assert_eq!(new_frame.step, frame.step);
assert_eq!(new_frame.time, frame.time);
assert_approx_eq!(new_frame.time, frame.time);
assert_eq!(new_frame.box_vector, frame.box_vector);
assert_eq!(new_frame.coords, frame.coords);
// and check frame 1 ...
let read_status = f.read(&mut new_frame);
match read_status {
Err(e) => assert!(false, "{:?}", e),
Ok(()) => {}
}
assert_eq!(new_frame.len(), frame2.len());
assert_eq!(new_frame.step, frame2.step);
assert_approx_eq!(new_frame.time, frame2.time);
assert_eq!(new_frame.box_vector, frame2.box_vector);
assert_eq!(new_frame.coords, frame2.coords);
Ok(())
}