[gmx-developers] Reading unprocessed topology files

Mark Abraham mark.j.abraham at gmail.com
Wed May 29 14:05:34 CEST 2013

Yeah, I took a quick look, and inasmuch as it seems to be removing a code
path that's been known to be buggy and unfixed for 5+ years and in the
process fixing the genion-writes-a-stupid-log-file Redmine, that's
appropriate for release-4-6.



On Tue, May 28, 2013 at 5:45 PM, Pedro Lacerda <kanvuanza+gmx at zoho.com>wrote:

> **
> ---- 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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