OK, that should be good enough to go by. I agree about matching the CONECT
records with mmCIF data. That's important.
On Tue, Apr 21, 2015 at 6:00 AM, Rolf Huehne <[email protected]> wrote:
> On 04/20/2015 10:29 PM, Rolf Huehne wrote:
> > Am 20.04.15 um 20:25 schrieb Robert Hanson:
> >> But now I see it has something to do with your particular file creation.
> >> If you can direct me to a way to reproduce that, it would be good. But I
> >> don't see how the reader would ever distinguish between those. An input
> >> stream is an input stream. I wonder what this is?
> >>
> > I would expect that you should be able to reproduce it by first loading
> > your modified file into a variable and then loading it as a model:
> >
> > x=load("t.cif");
> > load "@x";
> > y={all}.chain.all.count();
> > show y;
> >
> I could reproduce it also by replacing chain "A" with "123" in the mmCIF
> file for PDB entry 1DEH downloaded from the RCSB:
>
> ---- Direct Loading ---------------------
> load "1DEH-number_chain.cif";
> x={all}.chain.all.count(); show x;
>
> x = [ [ "123",3020 ],[ "B",2961 ] ]
>
> -----Indirect Loading from Variable -----
> y=load("/home/waldorf/rhuehne/incoming/1DEH-number_chain.cif");
> load "@y";
> x={all}.chain.all.count(); show x;
>
> x = [ [ "",3020 ],[ "B",2961 ] ]
> -----------------------------------------
>
> Regards,
> Rolf
> --
>
> Rolf Huehne
> Postdoc
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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