minimage 0.1.3

Minimum-image convention for periodic parallelepiped cells
Documentation 
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<title>A wrapped pair</title>
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<div class="rule" aria-hidden="true"></div>

<p>
Two points near opposite faces of a 10-wide box sit 9.2 apart in
Cartesian space and 0.8 apart under the minimum image.
</p>

<div class="org-src-container">
<pre class="src src-rust">use minimage::Cell;

let cell = Cell::ortho(10.0, 10.0, 10.0)?;
assert!((cell.dist2([0.2, 0.0, 0.0], [9.4, 0.0, 0.0]) - 0.64).abs() &lt; 1e-12);
</pre>
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<p>
A sheared LAMMPS dump uses bound spans, not <code>lx, ly, lz</code>. The a-image
pair <code>(0.2, 0.1, 1)</code> and <code>(9.7, 0.1, 1)</code> on
</p>

<div class="org-src-container">
<pre class="src src-text">box = 15  8.660254037844386  10  5  0  0
</pre>
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<p>
has squared distance 0.25.
</p>

<div class="org-src-container">
<pre class="src src-rust">let sheared = Cell::from_lammps_bounds(
    15.0, 8.660254037844386, 10.0, 5.0, 0.0, 0.0, 0.0, 0.0, 0.0,
)?;
assert!((sheared.dist2([0.2, 0.1, 1.0], [9.7, 0.1, 1.0]) - 0.25).abs() &lt; 1e-12);
</pre>
</div>

<p>
vesin can list a particle as its own neighbour through an image.
<code>reduce_pairs</code> keeps each ordered pair once and drops the self image.
</p>

<div class="org-src-container">
<pre class="src src-rust">use minimage::reduce_pairs;

let pairs = [[0, 1], [0, 0], [0, 1]];
let mut kept = Vec::new();
reduce_pairs(&amp;pairs, &amp;mut kept)?;
assert_eq!(kept, vec![[0, 1]]);
</pre>
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