defract source code

[Lachlan Cranswick]

In article <379E6BF3.3009EAB8 at lightspeed.net> john doe 
<edekate at lightspeed.net> writes:

>Does anyone know of some simple source code that can take defraction
>data, perform transformations on it, an give some sort of output for
>further refinement... I am trying to learn crystallography from the
>mathematical point of view. Thanks in advance.

For getting diffraction data into a useable format:

DIFRAC by Howard Flack

ftp://ftp.unige.ch/pub/soft/crystal/difrac/difrac.html

FORTRAN for the conversion of four-circle single crystal 
diffractometer output into a standardized manufacturer-independent 
format. 

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Going to the CCP14 page for Resources/Databases for Developers
would give you pointers to crystallographic source code.

  http://www.ccp14.ac.uk/recomm/index.html

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BINARY Programs:

Also, WinGX for PC-MS-Windows has a lot of options for performing absorption 
correction on data and has a GUI based transformation option that can transform
Cell, atoms and HKL data.

 http://www.chem.gla.ac.uk/~louis/wingx/
 http://www.ccp14.ac.uk/ccp/web-mirrors/farrugia/~louis/wingx/

There is a tutorial run-through on WinGX doing transformation at:

  http://www.ccp14.ac.uk/tutorial/wingx/tranform/

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Another option is the shareware Cryscon for Windows program which 
does transformation of atom/HKL data.  As well as simulate
Precession and Powder Diffraction Data based on the structure.

  http://www.shapesoftware.com/#anchor_cryscon
  http://www.ccp14.ac.uk/ccp/web-mirrors/shape/#anchor_cryscon

Lachlan.


======================
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703  Fax: +44-1925-603124
E-mail: l.cranswick at dl.ac.uk  Ext: 3703  Room C14
                           http://www.ccp14.ac.uk