[gmx-developers] template.c - calling residue name by atom number

[David van der Spoel]

Alan Dodd wrote:
> I'm attempting to convert some pdb-parsing scripts
> I've made to read gromacs trajectory formats using
> template.c.  My C skills are not too hot, so I
> apologise if this appears a very simple question.  How
> can you call the name of a residue containing an atom
> by the atom number, as opposed to by residue number? 
> Using *(top.atoms.resname[n]) unfortunately appears to
> do the latter.
> Thankyou for your time.
top.atoms.resname[top.atoms.atom[n].resnr]

> 
> Alan Dodd
> University of Bristol
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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