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doc-status.h
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/*\section status Current Status
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* The Library is moving along beta stage. The interface has been changed to
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* a better design, especially for the scattering/diffraction class. The RefinableObj
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* is also being improved to be more 'generic' and easier to use with varied algorithms.
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*\par Spacegroup
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* Thanks to the sglite package, all SpaceGroup can be recognized from their symbol.
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* An AsymmetricUnit is also generated for each spacegroup (actually it is a parallelepipedic
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* approximation). Only 3D spacegroup are allowed.
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* We will eventually (that is, when I find time... at the autumn 2001, move
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* to the <a href="http://cctbx.sourceforge.net/"> cctbx library </a>
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*\par Crystal
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* For a Crystal, definition of spacegroup and adding of various types of scatterers
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* are working. Dynamical occupancy correction
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* for global optimizations has been implemeted (to correct overlap of identical
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* atoms due to sharing of corner atoms in polyhedra, or due to symmetry). An anti-bump
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* cost function (simple) is also implemented, and also enables atoms to merge continuously.
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* An output to povray file is provided, as well as an OpenGL display of the cystal structure
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* (only tested using Mesa under linux, with glut). Most important lacking features are
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* saving structure to CIF files.
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*\par Scatterer
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* Various type of Scatterer are provided : simple Atom but also ZScatterer, using a
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* Z-Matrix Description, and derived form it are ZPolyedron (tetrahedron...icosahedron..).
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* other types of scatterer can easily be added. So far the scattering power and thermic
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* factor must be isotropic. Scattering factors for X-Rays (Thomson using the interpolated
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* values and resonant (anomalous using either Sasaki or Henke tables) and neutrons are
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* provided.
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*\par ScatteringData
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* PowderPattern is the most developped class and its support is sufficient
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* for most Global Optimization work. DiffractionDataSingleCrystal is less being worked on,
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* but it can be used provided that the data has been corrected and merged beforehand.
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*\par Global optimization
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* GlobalOptimObj provides an algorithm for the so-called 'ab initio' structure determination
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* from diffraction data using either a simulated annealing or a parallel tempering
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* algorithm. Genetic algorithm may be added later.
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*\par Least Squares
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* LSQObjNum class provides a rough least squares support, but it is definitely not
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* the purpose (as of yet, at least) of this library. The most important lack is
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* that numerical derivatives are systematicllay used. I wrote this only for testing
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* purposes and have not sed it for some time, so try it at your own risk !
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*\par Graphical user interface
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* Most objects have a graphical counterpart, which has been created using the
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* <a href="http://www.wxWindows.org"> wxWindows</a> (linux,unix,windows,mac,...)
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* library. The result is the
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* <a href="http://objcryst.sourceforge.net"> Fox program</a>, but the GUI
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* interface can be used for any other purpose. It is of course possible
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* to use ObjCryst++ without the wxObjCryst part.
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*/
doc-status.h
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