From bbc0250af4b0b1fc2429a0bf5ef3e8791f90ca42 Mon Sep 17 00:00:00 2001
From: daniel <bauer@cbs.tu-darmstadt.de>
Date: Fri, 13 Nov 2020 12:41:17 +0100
Subject: [PATCH] frame semantics for seek/tell and benchs

---
 benches/benchmarks.rs |  1 -
 src/lib.rs            | 12 +++++-------
 2 files changed, 5 insertions(+), 8 deletions(-)

diff --git a/benches/benchmarks.rs b/benches/benchmarks.rs
index d83fbb2..5668cf0 100644
--- a/benches/benchmarks.rs
+++ b/benches/benchmarks.rs
@@ -11,7 +11,6 @@ fn gen_test_traj(num_atoms: usize, num_frames: usize) -> Result<NamedTempFile> {
     let mut f = XTCTrajectory::open_write(&tmp_path)?;
 
     let mut frame = Frame {
-        num_atoms: num_atoms as u32,
         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]],
diff --git a/src/lib.rs b/src/lib.rs
index 8e4fb4f..c2cdac2 100644
--- a/src/lib.rs
+++ b/src/lib.rs
@@ -634,9 +634,8 @@ mod tests {
         let tempfile = NamedTempFile::new()?;
         let tmp_path = tempfile.path();
 
-        let natoms: u32 = 2;
+        let natoms: usize = 2;
         let frame = Frame {
-            num_atoms: natoms,
             step: 5,
             time: 2.0,
             box_vector: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]],
@@ -648,7 +647,7 @@ mod tests {
         assert_eq!(f.tell(), 144);
         f.flush()?;
 
-        let mut new_frame = Frame::with_capacity(natoms);
+        let mut new_frame = Frame::with_len(natoms);
         let mut f = TRRTrajectory::open_read(tmp_path)?;
         assert_eq!(f.tell(), 0);
 
@@ -663,9 +662,8 @@ mod tests {
         let tempfile = NamedTempFile::new()?;
         let tmp_path = tempfile.path();
 
-        let natoms: u32 = 2;
+        let natoms: usize = 2;
         let mut frame = Frame {
-            num_atoms: natoms,
             step: 0,
             time: 0.0,
             box_vector: [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]],
@@ -680,7 +678,7 @@ mod tests {
         let after_second_frame = f.tell();
         f.flush()?;
 
-        let mut new_frame = Frame::with_capacity(natoms);
+        let mut new_frame = Frame::with_len(natoms);
         let mut f = TRRTrajectory::open_read(tmp_path)?;
         let pos = f.seek(std::io::SeekFrom::Current(144))?;
         assert_eq!(pos, after_first_frame);
@@ -688,7 +686,7 @@ mod tests {
         f.read(&mut new_frame)?;
         assert_eq!(f.tell(), after_second_frame);
 
-        assert_eq!(new_frame.num_atoms, frame.num_atoms);
+        assert_eq!(new_frame.len(), frame.len());
         assert_eq!(new_frame.step, frame.step);
         assert_eq!(new_frame.time, frame.time);
         assert_eq!(new_frame.box_vector, frame.box_vector);