<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"><html><head><meta content="text/html;charset=UTF-8" http-equiv="Content-Type"></head><body ><div style='font-size:10pt;font-family:Verdana,Arial,Helvetica,sans-serif;'>---- On Mon, 27 May 2013 13:04:53 -0300 <b>Roland Schulz<roland@utk.edu></b> wrote ---- <br><blockquote style="border-left: 1px solid #0000FF; padding-left: 6px;">On Mon, May 27, 2013 at 9:56 AM, Mark Abraham <<a href="mailto:mark.j.abraham@gmail.com" target="_blank" mailid="mark.j.abraham%40gmail.com" subj="">mark.j.abraham@gmail.com</a>> wrote: <br>> The lack of modularity in this code is its most obvious quality. My usual <br>> recommendation for these kinds of questions is to pick a GROMACS tool that <br>> does something close to what you want, look at how it populates a data <br>> structure, do the same thing, and work out how to get the subset of data you <br>> really want. new_status() probably (over-)fills your needs. <br> <br>@Pedro: What is the reason you need to read a top file, and cannot <br>generate a tpr first and then read it? </blockquote><div>I _guess_ that is possible to use the TrajectoryAnalysis for this task, but is semantically incorrect.</div><div>I don't know where to push the attached genion.c. May I submit for review in release-4-6?</div></div></body></html>