[gmx-users] Re: Extracting the timestep value from topology and/or trajectory files

[shavit]

Perfect!  Everything worked, thanks to all that helped -- I really
appreciate it.

Amit


On Thu, Feb 21, 2013 at 2:00 PM, Erik Marklund [via GROMACS] <
ml-node+s5086n5005774h95 at n6.nabble.com> wrote:

> Hi,
>
> For an analysis tool you would use the functions in tpxio.h for
> reading tpr files. Then you don't need to bother about filling out the
> inputrec yourself.
>
> Erik
>
> On Feb 21, 2013, at 7:48 PM, shavit wrote:
>
> > I think your'e right.  I'm currently trying to make it work, but am
> > not
> > really succeeding.  I'm declaring t_inputrec *ir, and then trying to
> > reference ir->delta_t.  Even in compile-time, I get a warning that
> > delta_t
> > is being used without being initialized, which makes sense.  Is
> > there any
> > function that is called in the standard gromacs template that
> > initializes
> > and sets delta_t to the timestep size?
> >
> > My apologies if this is a beginner's question, and thank you so much
> > for
> > your help,
> >
> > Amit
> >
> >
> > On Thu, Feb 21, 2013 at 1:11 PM, Justin Lemkul [via GROMACS] <
> > [hidden email] <http://user/SendEmail.jtp?type=node&node=5005774&i=0>>
> wrote:
> >
> >>
> >>
> >> On 2/21/13 9:47 AM, shavit wrote:
> >>
> >>> Hello,
> >>>
> >>> For several months now, I've been writing my own analysis tools
> >>> using
> >> the
> >>> GROMACS template.c file.  There is one thing I haven't been able to
> >> figure
> >>> out, and that is how to get the timestep size.
> >>>
> >>> I'm confident this parameter is located in either the traj.trr
> >>> file or
> >> the
> >>> topol.tpr that I feed into all of my analysis codes, I just can't
> >>> figure
> >> out
> >>> how to access it.
> >>>
> >>
> >> If memory serves, the t_inputrec structure holds it in ir->delta_t.
> >>
> >> -Justin
> >>
> >> --
> >> ========================================
> >>
> >> Justin A. Lemkul, Ph.D.
> >> Research Scientist
> >> Department of Biochemistry
> >> Virginia Tech
> >> Blacksburg, VA
> >> jalemkul[at]vt.edu | (540) 231-9080
> >> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> >>
> >> ========================================
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