Re: [ccp4bb] Off Topic: help locating CNS data

2012-09-21 Thread Edwin Pozharski 
If you are looking for reflection files, the tricky part is that in CNS 
format they did not include the unit cell parameters.  Just to locate 
them, it may be helpful to know that they contain a header that looks 
like this


NREFlection= 49238
ANOMalous=FALSe { equiv. to HERMitian=TRUE}
DECLare NAME=FOBS   DOMAin=RECIprocal   TYPE=REAL END
DECLare NAME=SIGMA  DOMAin=RECIprocal   TYPE=REAL END
DECLare NAME=TEST   DOMAin=RECIprocal   TYPE=INTE END

so if you are in *nix environment something like this

egrep -rl '^[ ]DECLare NAME.*DOMAin=RECIprocal' .

I am sure perl masters will laugh at my awkward attempts at using 
regular expressions.


Cheers,

Ed.

On 09/21/2012 06:10 AM, Rex Palmer wrote:
I have been presented with the problem of locating protein data for a 
structure which was refined here ten years ago with the CNS program.
Unfortunately I have never used this program so do not know what type 
of files I am looking for (or how many files).

Any suggestions please
Rex Palmer
http://www.bbk.ac.uk/biology/our-staff/emeritus-staff
http://rexpalmer2010.homestead.com

Re: [ccp4bb] Off Topic: help locating CNS data

2012-09-21 Thread Jon Agirre 
Add another extension to your search: *.mtf

If your structure was refined with CNS, chances are you'll find its
Molecular Topology File somewhere.

Best of luck,

Jon

2012/9/21 vellieux 

>  As was mentioned, the diffraction data files can be named according to
> the user's wish. But I'd try to locate files with extensions .hkl, .xpl,
> .cv (and .cns? although I have never seen that extension used myself)
>
> Fred.
>
>
> On 21/09/12 12:10, Rex Palmer wrote:
>
>  I have been presented with the problem of locating protein data for a
> structure which was refined here ten years ago with the CNS program.
> Unfortunately I have never used this program so do not know what type of
> files I am looking for (or how many files).
> Any suggestions please
>
> Rex Palmer
> http://www.bbk.ac.uk/biology/our-staff/emeritus-staff
> http://rexpalmer2010.homestead.com
>
>
>
> --
> Fred. Vellieux (B.Sc., Ph.D., hdr)
> IBS / ELMA
> 41 rue Jules Horowitz
> F-38027 Grenoble Cedex 01
> Tel: +33 438789605
> Fax: +33 438785494
>
>


-- 
Jon Agirre, PhD
Unit of Biophysics (CSIC-UPV/EHU)
http://www.ehu.es/jon.agirre
http://sourceforge.net/projects/projectrecon/
+34656756888

Re: [ccp4bb] Off Topic: help locating CNS data

2012-09-21 Thread vellieux 
As was mentioned, the diffraction data files can be named according to 
the user's wish. But I'd try to locate files with extensions .hkl, .xpl, 
.cv (and .cns? although I have never seen that extension used myself)


Fred.

On 21/09/12 12:10, Rex Palmer wrote:
I have been presented with the problem of locating protein data for a 
structure which was refined here ten years ago with the CNS program.
Unfortunately I have never used this program so do not know what type 
of files I am looking for (or how many files).

Any suggestions please
Rex Palmer
http://www.bbk.ac.uk/biology/our-staff/emeritus-staff
http://rexpalmer2010.homestead.com



--
Fred. Vellieux (B.Sc., Ph.D., hdr)
IBS / ELMA
41 rue Jules Horowitz
F-38027 Grenoble Cedex 01
Tel: +33 438789605
Fax: +33 438785494

Re: [ccp4bb] Off Topic: help locating CNS data

2012-09-21 Thread Tim Gruene 
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1

Dear Rex,

CNS uses input files, which are listed e.g. at
http://cns.csb.yale.edu/v1.2/

When I used CNS I always had to use 'generate.inp' so i would start
search for this. However, they can be freely renamed, I am afraid.

Good luck,
Tim

On 09/21/2012 12:10 PM, Rex Palmer wrote:
> I have been presented with the problem of locating protein data for
> a structure which was refined here ten years ago with the CNS
> program. Unfortunately I have never used this program so do not
> know what type of files I am looking for (or how many files). Any
> suggestions please
> 
> Rex Palmer http://www.bbk.ac.uk/biology/our-staff/emeritus-staff 
> http://rexpalmer2010.homestead.com

- -- 
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen

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[ccp4bb] Off Topic: help locating CNS data

2012-09-21 Thread Rex Palmer 
I have been presented with the problem of locating protein data for a structure 
which was refined here ten years ago with the CNS program.
Unfortunately I have never used this program so do not know what type of files 
I am looking for (or how many files).
Any suggestions please

Rex Palmer
http://www.bbk.ac.uk/biology/our-staff/emeritus-staff
http://rexpalmer2010.homestead.com