objcryst-devel — For developpers of the ObjCryst++ Lib

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[Objcryst-devel] ObjCryst++ 1.02 available

[Vincent Favre-N. <vi...@us...>]

A new version of ObjCryst++ is available.

     ObjCryst++ is an object-oriented crystallographic computing
library. It allows easy definitions of high-level objects such as Crystal, 
atomic scattering power, Scatterers (Atoms, molecules using ZMatrix, 
Polyhedra), scattering data objects (PowderPattern with background and 
multiple crystalline phases, basic SingleCrystal data), as well as Global 
Optimization algorithms. Optionaly, it can provide a cross-platform Graphical 
User Interface for all objects ; this has been used for the Fox program.

    By using inheritance for scatterer and scattering data objects,
the library ensures its expandability to new type of scatterer
description, and scattering experiments. Plus, all objects are 
'optimization-ready': all objects in the library automatically declare 
structural parameters (atom positions, temperature factors, profile widths, 
bond angles...) and "costfunctions" (such as R, Rw for diffraction data, 
antibump cost function for Crystals...) in a generic way.
    The advantage of such an approach is that instead of having an
all-knowing algorithm at the top, which must know and understand the
purpose of all parameters, all objects (Crystals, Atoms, molecules,
ScatteringPowers, ScatteringData) define their parameters in the same
way: thus any parametrization change in (say) a temperature factor will
automatically be taken into account by the algorithm.
    All objects can also declare "cost functions" (eg R, Rw,
Antibump,...) in the same generic way and any combination of these cost
functions can be used by global opptimization algorithms. Currently
available are Simulated Annealing and Parallel Tempering.

     The library also features an optional graphical user interface for
all objects using the cross-platform library wxWindows, with a display
of structural parameters for all objects, powder patterns, and
interactive 3D view (using OpenGL) of crystal structures. For a
demonstration of these features you can try the Fox program.

     The entire project was written in ISO c++ and requires a recent
compiler. It has been tested under Linux (using gcc 2.95.3+) and
windows (using the free Borland compiler bcc 5.5).

    This library, is open-source and is available from SourceForge :
	http://objcryst.sourceforge.net
    and on the CCP14 mirrors (thanks to Lachlan Cranswick):
	http://www.ccp14.ac.uk/ccp/web-mirrors/objcryst/
	http://ccp14.sims.nrc.ca/ccp/web-mirrors/objcryst/
	http://ccp14.semo.edu/ccp/web-mirrors/objcryst/

    The library has been developped in the Laboratory of Crystallography in
Geneva, and development is going on (currently with major modifications
for the algorithms objects) after my move to the ESRF. It is possible to 
access the latest source code by using the CVS repository on SourceForge.

--
Vincent Favre-Nicolin
ESRF
http://v.favrenicolin.free.fr/