[Objcryst-foxx] New version of Fox available
Brought to you by:
vincefn
From: Vincent Favre-N. <fa...@es...> - 2001-10-14 19:56:23
|
A new version of Fox "Free Objects for Crystallography" is available. This new release fixes a few serious or annoying bugs, and adds support for multiple phases in powder patterns. See the full changelog at the bottom. FOX is a program for the global optimization ( ab initio structure determination) of crystal structures (mainly) from powder diffraction patterns (neutrons, X-Ray). Components of the crystal structure can be described as atoms, molecules using a Z-Matrix description, or polyhedras. Fox is available from sourceforge: http://objcryst.sourceforge.net and from the CCP14 mirrors (mirroring should be done monday morning): (UK) http://www.ccp14.ac.uk/ccp/web-mirrors/objcryst/ (Canada) http://ccp14.sims.nrc.ca/ccp/web-mirrors/objcryst/ CHANGELOG-v 1.0 -NEW FEATURES * support for multiple crystalline phases in Powder Diffraction (you can optimize several "unknown" phases from one pattern ... provided you managed to index them...) * the Windows version now displays a console to give a better idea about what the program is doing. * Import of Sietronics data files (.cpi) * Linux binary version also available for glibc 2.1 -BUG FIXES: * removed another bug in ZMatrix interpretation, which prevented the correct coordinates to be generated when using mono/triclinic unit cells (thanks Mark Edgar). * the program will no longer crash when importing data with null or negative points. * U,V and W parameters leading to negative profile width will no longer crash the program (profile forced to be strictly positive) * various cosmetic bugs and, for people who did not update from v0.9 to 0.9.1: #### 0.9.1 Beta - 2001/09/20 -NEW FEATURES * Added menus to change limits globally in a ZScatterer(bond,angles) * Now the pivot atom (around which the ZScatterer is rotated, and which corresponds to the displayed x,y,z position of the ZScatterer) is saved in the .xml file. It can also be changed from a menu. * Limits can be changed individually for all parameters, using a popu menu: right-click on the parameter name to get the local menu -BUG FIXES: * removed a nasty bug in ZMatrix interpretation, which prevented the correct coordinates to be generated for chains longer than 3 atoms. Did not affect polyhedras... (thanks Yuri Andreev) peace, Vincent Favre-Nicolin |