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Refactor frame to have desired semantics

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This commit is contained in:
Josh Mitchell
2020-11-10 20:38:24 +11:00
committed by daniel
parent d559f9e6df
commit 734048d572
6 changed files with 36 additions and 53 deletions
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README.md
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@@ -17,17 +17,17 @@ fn main() -> Result<()> {
let mut trj = XTCTrajectory::open_read("tests/1l2y.xtc")?;
// find number of atoms in the file
let num_atoms = trj.get_num_atoms()?;
let num_atoms = trj.get_num_atoms()? as usize;
// a frame object is used to get to read or write from a trajectory
// without instantiating data arrays for every step
let mut frame = Frame::with_capacity(num_atoms);
let mut frame = Frame::with_len(num_atoms);
// read the first frame of the trajectory
trj.read(&mut frame)?;
assert_eq!(frame.step, 1);
assert_eq!(frame.num_atoms, num_atoms);
assert_eq!(frame.len(), num_atoms);
let first_atom_coords = frame.coords[0];
assert_eq!(first_atom_coords, [-0.8901, 0.4127, -0.055499997]);