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<p>我有一个非常可怕的算法来比较原子之间的距离,但它的工作原理并不是我想要的那样。代码如下:</p>
<pre><code>for k in ResListA:
for n in ResListB:
for m in ResListA[counter3].atoms:
for z in ResListB[counter4].atoms:
coordDist = distance.distance(ResListA[counter3].atoms[counter4],ResListB[counter2].atoms[counter1])
counter1 = counter1 + 1
counter1 = 0
counter4 = counter4 + 1
counter4 = 0
counter2 = counter2 + 1
counter2 = 0
counter3 = counter3 + 1
</code></pre>
<p>基本上,我想要的是</p>
<blockquote>
<p>ResListA[0].atoms[0,..,n]</p>
<p>ResListB[0,..,k].atoms[0,..,m]</p>
</blockquote>
<p>待计算。然而,它计算出</p>
<blockquote>
<p>ResListA[0].atoms[0]</p>
</blockquote>
<p>至</p>
<blockquote>
<p>ResListB[0,..,k].atoms[0,..,m]</p>
</blockquote>
<p>例如:</p>
<blockquote>
<p>ResListA[N,P,C,N,C] ResListB[C,C][P,P]...</p>
</blockquote>
<p>应该是的</p>
<blockquote>
<p>dist(N,C) dist(N,C) dist(P,C) dist(P,C)</p>
</blockquote>
<p>不是</p>
<blockquote>
<p>dist(N,C) dist(N,C) dist(N,P) dist (N,P)</p>
</blockquote>
<p>先谢谢你。你知道吗</p>