RE: Re: Powder patterns from single crystal intensity data

2001-03-13 Thread Yokochi, Alexandre 

Sean,

Thanks, I'll give it a try.  I am also to the point where I think
writing a quick utility to do it would be trivial, so maybe I'll do it as
soon as instrumentation quits breaking down (I've almost reached steady
state!).

Did you ever get an answer to your GSAS question?

AlexY

Re: Re: Powder patterns from single crystal intensity data

2001-03-12 Thread Xiang Ouyang 

Hi Alex,
Try Oscail 8 ( controling program for both ortex and oscailp)and to call powutil and 
powdis( I  used the stand alone oscailp before.) The output .ing is in xy format you 
can easy port to other display program or you can just use the powdis.
http://ccp14.sims.nrc.ca/ccp/web-mirrors/ortex/cryst/index.htm

Sean X. Ouyang
Department of Chemistry
Texas AM Univesity

From: Lachlan Cranswick [EMAIL PROTECTED]
Date: Mon, 12 Mar 2001 22:25:47 +1100
To: [EMAIL PROTECTED]
Subject: Re: Powder patterns from single crystal intensity data



  I am wondering whether there is an easy to use tool that will take a
SHELX format intensity file and instrumental parameters (or even without
these) and calculate a powder pattern out of that.

  I know that sometime ago someone asked exactly the question I am now
asking, but if I recall correctly the answer involved using Koalariet, which
is a program with which I am not conversant.

  Thanks, AlexY

Dr. Alexandre F. T. Yokochi
Assistant Professor (Senior Research)
Director, X-ray Crystallographic Facilities
Department of Chemistry
Oregon State University
Corvallis, OR 97331-4003

Ph#  (541) 737-6724   Email: [EMAIL PROTECTED]
Fax# (541) 737-2062   Web Page: crystal.chem.orst.edu/~alexy (temporarily
unavailable)

Could any responses on this be posted to the list as
I would be interested in hearing of such a program if 
it exists.  

While most of the single crystal suites will
generate a powder pattern from a Shelx INS structure file
(Platon/System S, ORTEX and WinGX); as far as I can tell,
they will not generate pseudo-powder patterns from HKL 
intensity lists.  More effort seems to have gone the
other way in creating Pawley and Le Bail methods.

Doing this type of thing properly from Shelx HKL data 
in Koalariet would not be that much fun(?).

Lachlan.

Lachlan M. D. Cranswick
Geosciences - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel:  (845) 359-8302   Fax:  (845) 365-8155 
E-mail: [EMAIL PROTECTED]  WWW: a 
href="http://www.ldeo.columbia.edu"http://www.ldeo.columbia.edu/a
   CCP14 Xtal Software Website: a 
href="http://www.ccp14.ac.uk"http://www.ccp14.ac.uk/a