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<p class="MsoNormal">Hi all,</p>
<p class="MsoNormal">I hope you are doing well.</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I have a Python script for analyzing specific residue pairs for every frame in a trajectory.</p>
<p class="MsoNormal">It does so, by using 2 for loops:</p>
<p class="MsoNormal">For frame in list_frames:</p>
<p class="MsoNormal"> Set current frame to frame</p>
<p class="MsoNormal"> For pair in specific_residue_pairs:</p>
<p class="MsoNormal"> Do computation</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The computation involves defining geometric objects(centroids, axes, planes) and performing calculations with them(distance, angles).</p>
<p class="MsoNormal">The issue here is that as we move further in list_frames, the computation takes longer and longer. There is a somewhat linear increase in computation time, as illustrated below:</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><img width="667" height="406" style="width:6.95in;height:4.225in" id="Graphic_x0020_5" src="cid:image003.png@01D87E37.C872FDF0"></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Is there a way to maintain the same computation time for every frame in the trajectory?</p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Regards,</p>
<p class="MsoNormal">Shubham Ramgoolam</p>
<p class="MsoNormal">Sent from <a href="https://go.microsoft.com/fwlink/?LinkId=550986">
Mail</a> for Windows</p>
<p class="MsoNormal"><o:p> </o:p></p>
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