Check gmx_energy.c. It contains this line: read_tpx(topnm, &ir, box, &natoms, NULL,NULL, NULL, &mtop);
where ir is t_inputrec. Reid On Thu, Feb 21, 2013 at 1:48 PM, shavit <sha...@seas.upenn.edu> 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 > > > > -- > > ======================================== > > > > 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? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > > ------------------------------ > > If you reply to this email, your message will be added to the discussion > > below: > > > > > http://gromacs.5086.n6.nabble.com/Extracting-the-timestep-value-from-topology-and-or-trajectory-files-tp5005760p5005770.html > > To unsubscribe from Extracting the timestep value from topology and/or > > trajectory files, click here< > http://gromacs.5086.n6.nabble.com/template/NamlServlet.jtp?macro=unsubscribe_by_code&node=5005760&code=c2hhdml0QHNlYXMudXBlbm4uZWR1fDUwMDU3NjB8LTE1Mjg1MDQ5MTk= > > > > . > > NAML< > http://gromacs.5086.n6.nabble.com/template/NamlServlet.jtp?macro=macro_viewer&id=instant_html%21nabble%3Aemail.naml&base=nabble.naml.namespaces.BasicNamespace-nabble.view.web.template.NabbleNamespace-nabble.view.web.template.NodeNamespace&breadcrumbs=notify_subscribers%21nabble%3Aemail.naml-instant_emails%21nabble%3Aemail.naml-send_instant_email%21nabble%3Aemail.naml > > > > > > > > > -- > View this message in context: > http://gromacs.5086.n6.nabble.com/Extracting-the-timestep-value-from-topology-and-or-trajectory-files-tp5005760p5005772.html > Sent from the GROMACS Users Forum mailing list archive at Nabble.com. > -- > gmx-users mailing list gmx-users@gromacs.org > 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 gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Reid Van Lehn NSF/MIT Presidential Fellow Alfredo Alexander-Katz Research Group Ph.D Candidate - Materials Science -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
