thanks its *atoms->resname[i], but I still can't figure out how its indexed. Its printing the names but not the correct ones.<div><br></div><div>Ilya</div><div><br><br><div class="gmail_quote">On Tue, Jul 14, 2009 at 12:12 AM, Berk Hess <span dir="ltr"><<a href="mailto:hess@cbr.su.se">hess@cbr.su.se</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hi,<br>
<br>
Search for resname in for instance src/gmxlib/pdbio.c<br>
<br>
Berk<br>
<div class="im"><br>
Ilya Chorny wrote:<br>
> I did, but its still not clear.<br>
><br>
> On Mon, Jul 13, 2009 at 11:57 PM, David van der Spoel<br>
</div><div class="im">> <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a> <mailto:<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>>> wrote:<br>
><br>
> Ilya Chorny wrote:<br>
><br>
> I would like g_sas to print the resname in addition to the<br>
> residue number for the -or output.<br>
> How do I print the residue name?<br>
><br>
> g_sas has a t_atoms structure called atoms( i.e.t_atoms<br>
> *atoms). &atoms[i].resname should print the residue name<br>
> associated with atom i, correct. I can't seem to get it to<br>
> work. I'm fairly new to editing gromacs code so I apologize<br>
> for my naivety.<br>
><br>
> check include/types/atoms.h<br>
> it is quite complicated unfortunately.<br>
><br>
><br>
><br>
> Thanks,<br>
><br>
> Ilya<br>
><br>
><br>
><br>
> --<br>
> Ilya Chorny Ph.D.<br>
><br>
><br>
> ------------------------------------------------------------------------<br>
><br>
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<div class="im">><br>
><br>
><br>
> --<br>
> David van der Spoel, Ph.D., Professor of Biology<br>
> Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala<br>
> University.<br>
> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax:<br>
> +4618511755.<br>
</div>> <a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a> <mailto:<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>><br>
> <a href="mailto:spoel@gromacs.org">spoel@gromacs.org</a> <mailto:<a href="mailto:spoel@gromacs.org">spoel@gromacs.org</a>><br>
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><br>
><br>
><br>
><br>
> --<br>
> Ilya Chorny Ph.D.<br>
><br>
<div><div></div><div class="h5">> ------------------------------------------------------------------------<br>
><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Ilya Chorny Ph.D.<br><br>
</div>