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+s5086n5005774...@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 > >> > >> ======================================== > >> -- > >> gmx-users mailing list [hidden email]< > http://user/SendEmail.jtp?type=node&node=5005770&i=0 > >> > > >> http://lists.gromacs.org/mailman/listinfo/gmx-users > >> * Please search the archive at > >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > >> * Please don't post (un)subscribe requests to the list. Use the > >> www interface or send it to [hidden email]< > http://user/SendEmail.jtp?type=node&node=5005770&i=1 > >> >. > >> > >> * Can't post? 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