misplaced line of code.
On Wed, Apr 22, 2015 at 12:29 AM, Robert Hanson <hans...@stolaf.edu> wrote:
> 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 <rhue...@fli-leibniz.de>
> 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
>
>
--
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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