FOX/ObjCryst++  1.10.X (development)
doc-status.h
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131 /*\section status Current Status
132 * The Library is moving along beta stage. The interface has been changed to
133 * a better design, especially for the scattering/diffraction class. The RefinableObj
134 * is also being improved to be more 'generic' and easier to use with varied algorithms.
135 *\par Spacegroup
136 * Thanks to the sglite package, all SpaceGroup can be recognized from their symbol.
137 * An AsymmetricUnit is also generated for each spacegroup (actually it is a parallelepipedic
138 * approximation). Only 3D spacegroup are allowed.
139 * We will eventually (that is, when I find time... at the autumn 2001, move
140 * to the <a href="http://cctbx.sourceforge.net/"> cctbx library </a>
141 *\par Crystal
142 * For a Crystal, definition of spacegroup and adding of various types of scatterers
143 * are working. Dynamical occupancy correction
144 * for global optimizations has been implemeted (to correct overlap of identical
145 * atoms due to sharing of corner atoms in polyhedra, or due to symmetry). An anti-bump
146 * cost function (simple) is also implemented, and also enables atoms to merge continuously.
147 * An output to povray file is provided, as well as an OpenGL display of the cystal structure
148 * (only tested using Mesa under linux, with glut). Most important lacking features are
149 * saving structure to CIF files.
150 *\par Scatterer
151 * Various type of Scatterer are provided : simple Atom but also ZScatterer, using a
152 * Z-Matrix Description, and derived form it are ZPolyedron (tetrahedron...icosahedron..).
153 * other types of scatterer can easily be added. So far the scattering power and thermic
154 * factor must be isotropic. Scattering factors for X-Rays (Thomson using the interpolated
155 * values and resonant (anomalous using either Sasaki or Henke tables) and neutrons are
156 * provided.
157 *\par ScatteringData
158 * PowderPattern is the most developped class and its support is sufficient
159 * for most Global Optimization work. DiffractionDataSingleCrystal is less being worked on,
160 * but it can be used provided that the data has been corrected and merged beforehand.
161 *\par Global optimization
162 * GlobalOptimObj provides an algorithm for the so-called 'ab initio' structure determination
163 * from diffraction data using either a simulated annealing or a parallel tempering
164 * algorithm. Genetic algorithm may be added later.
165 *\par Least Squares
166 * LSQObjNum class provides a rough least squares support, but it is definitely not
167 * the purpose (as of yet, at least) of this library. The most important lack is
168 * that numerical derivatives are systematicllay used. I wrote this only for testing
169 * purposes and have not sed it for some time, so try it at your own risk !
170 *\par Graphical user interface
171 * Most objects have a graphical counterpart, which has been created using the
172 * <a href="http://www.wxWindows.org"> wxWindows</a> (linux,unix,windows,mac,...)
173 * library. The result is the
174 * <a href="http://objcryst.sourceforge.net"> Fox program</a>, but the GUI
175 * interface can be used for any other purpose. It is of course possible
176 * to use ObjCryst++ without the wxObjCryst part.
177 */