Update documentation

cbc-univie · Nov 8, 2023 · 973039f · 973039f
1 parent 1759223
commit 973039f
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/_modules/transformato/mutate.html b/_modules/transformato/mutate.html
@@ -2256,9 +2256,9 @@ <h1>Source code for transformato.mutate</h1><div class="highlight"><pre>
 
         <span class="n">logger</span><span class="o">.</span><span class="n">debug</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;LJ scaling factor: </span><span class="si">{</span><span class="n">lambda_value_electrostatic</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">)</span>
         <span class="n">logger</span><span class="o">.</span><span class="n">debug</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;VDW scaling factor: </span><span class="si">{</span><span class="n">lambda_value_vdw</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">)</span>
-
-        <span class="n">offset</span> <span class="o">=</span> <span class="nb">min</span><span class="p">([</span><span class="n">a</span><span class="o">.</span><span class="n">idx</span> <span class="k">for</span> <span class="n">a</span> <span class="ow">in</span> <span class="n">psf</span><span class="o">.</span><span class="n">view</span><span class="p">[</span><span class="sa">f</span><span class="s2">&quot;:</span><span class="si">{</span><span class="bp">self</span><span class="o">.</span><span class="n">tlc</span><span class="o">.</span><span class="n">upper</span><span class="p">()</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">]</span><span class="o">.</span><span class="n">atoms</span><span class="p">])</span>
-
+        <span class="nb">print</span><span class="p">(</span><span class="sa">f</span><span class="s2">&quot;Irgendwas stimmt hier nicht </span><span class="si">{</span><span class="nb">len</span><span class="p">(</span><span class="n">psf</span><span class="o">.</span><span class="n">atoms</span><span class="p">)</span><span class="si">}</span><span class="s2">&quot;</span><span class="p">)</span>
+        <span class="c1"># offset = min([a.idx for a in psf.view[f&quot;:{self.tlc.upper()}&quot;].atoms])</span>
+        <span class="n">offset</span> <span class="o">=</span> <span class="mi">0</span>
         <span class="k">if</span> <span class="n">lambda_value_electrostatic</span> <span class="o">&lt;</span> <span class="mf">1.0</span><span class="p">:</span>
             <span class="bp">self</span><span class="o">.</span><span class="n">_mutate_charge</span><span class="p">(</span><span class="n">psf</span><span class="p">,</span> <span class="n">lambda_value_electrostatic</span><span class="p">,</span> <span class="n">offset</span><span class="p">)</span>