Update documentations

lanl · Feb 20, 2025 · db0f9cf · db0f9cf
1 parent 2253a1a
commit db0f9cf
Showing 1 changed file with 5 additions and 3 deletions.
diff --git a/_modules/hippynn/layers/pairs/dispatch.html b/_modules/hippynn/layers/pairs/dispatch.html
@@ -264,10 +264,12 @@ <h1>Source code for hippynn.layers.pairs.dispatch</h1><div class="highlight"><pr
     <span class="k">if</span> <span class="n">torch</span><span class="o">.</span><span class="n">count_nonzero</span><span class="p">(</span><span class="n">cell_prod</span> <span class="o">-</span> <span class="n">torch</span><span class="o">.</span><span class="n">diag</span><span class="p">(</span><span class="n">torch</span><span class="o">.</span><span class="n">diag</span><span class="p">(</span><span class="n">cell_prod</span><span class="p">))):</span>
         <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="s2">&quot;KD Tree search only works for orthorhombic cells.&quot;</span><span class="p">)</span>
 
-    <span class="c1"># Verify that the cutoff is less than the side lengths of the cell</span>
+    <span class="c1"># Verify that the cutoff is less half the shortest cell side length. Otherwise, it is possible to </span>
+    <span class="c1"># have multiple images of the same point be within the cutoff distance of another point. The</span>
+    <span class="c1"># current algorithm is unable to handle this. </span>
     <span class="n">cell_side_lengths</span> <span class="o">=</span> <span class="n">torch</span><span class="o">.</span><span class="n">sqrt</span><span class="p">(</span><span class="n">torch</span><span class="o">.</span><span class="n">diag</span><span class="p">(</span><span class="n">cell_prod</span><span class="p">))</span>
-    <span class="k">if</span> <span class="p">(</span><span class="n">cutoff</span> <span class="o">&gt;=</span> <span class="n">cell_side_lengths</span><span class="p">)</span><span class="o">.</span><span class="n">any</span><span class="p">():</span>
-        <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;Cutoff value (</span><span class="si">{</span><span class="n">cutoff</span><span class="si">}</span><span class="s2">) must be less than the cell slide lengths (</span><span class="si">{</span><span class="n">cell_side_lengths</span><span class="si">}</span><span class="s2">).&quot;</span><span class="p">)</span>
+    <span class="k">if</span> <span class="p">(</span><span class="n">cutoff</span> <span class="o">&gt;=</span> <span class="n">cell_side_lengths</span><span class="o">/</span><span class="mi">2</span><span class="p">)</span><span class="o">.</span><span class="n">any</span><span class="p">():</span>
+        <span class="k">raise</span> <span class="ne">ValueError</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;Cutoff value (</span><span class="si">{</span><span class="n">cutoff</span><span class="si">}</span><span class="s2">) must be less than half the shortest cell side length (</span><span class="si">{</span><span class="n">cell_side_lengths</span><span class="o">.</span><span class="n">min</span><span class="p">()</span><span class="si">}</span><span class="s2">).&quot;</span><span class="p">)</span>
 
     <span class="k">if</span> <span class="n">torch</span><span class="o">.</span><span class="n">count_nonzero</span><span class="p">(</span><span class="n">cell</span> <span class="o">-</span> <span class="n">torch</span><span class="o">.</span><span class="n">diag</span><span class="p">(</span><span class="n">torch</span><span class="o">.</span><span class="n">diag</span><span class="p">(</span><span class="n">cell</span><span class="p">))):</span>
         <span class="c1"># Transform via isometry to a basis where cell is a diagonal matrix if it currently is not</span>