[gmx-developers] Reading unprocessed topology files

Pedro Lacerda kanvuanza+gmx at zoho.com
Tue May 28 17:45:36 CEST 2013

---- On Mon, 27 May 2013 13:04:53 -0300 Roland Schulz<roland at utk.edu> wrote ---- 
On Mon, May 27, 2013 at 9:56 AM, Mark Abraham <mark.j.abraham at gmail.com> wrote: 
> The lack of modularity in this code is its most obvious quality. My usual 
> recommendation for these kinds of questions is to pick a GROMACS tool that 
> does something close to what you want, look at how it populates a data 
> structure, do the same thing, and work out how to get the subset of data you 
> really want. new_status() probably (over-)fills your needs. 
@Pedro: What is the reason you need to read a top file, and cannot 
generate a tpr first and then read it? I _guess_ that is possible to use the TrajectoryAnalysis for this task, but is semantically incorrect.
I don't know where to push the attached genion.c. May I submit for review in release-4-6?

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