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] <
ml-node+s5086n5005770...@n6.nabble.com> 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
--
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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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