Jul 182018

The CRYSTALS v6999 installer for Windows 7/10 is now available.

Please report problems. The version number (6999) refers to a specific snapshot of the source code enabling us to better identify and fix bugs.

Key changes between 14.6720 and 14.6999
Added some trial shortcut keys to the menus. Ctrl-O: open file dialog, Ctrl-R: setup refinement, Alt-R: do refinement, Alt-S: refine scale, Alt-C: sfls/calc, Ctrl-H: hydrogen fourier, Ctrl-Y: cameron, Ctrl-W: wilson, Ctrl-F: fo vs fc, Ctrl-A: agreement analysis, Ctrl-R: rotax!
Added menus to the xeditorgl script so that Ctrl+S, Alt-F4 key combination works for save and exit.
Fix quoting of paths with spaces in SCRIPTS so that CRYSTALS can be installed in, and process data in, paths with spaces.
Removed default low angle cutoff in L28 – should be handled by instrument software.
Allow negative twin element scales. Setting negative scales back to zero was breaking twin element scale constraints.
Tool-help option (see Tools menu) shows quick explanatory text before carrying out immediate tasks from menus.
Punch of L30 implemented – all lists can now be punched!
Dialog and options for launching SHELXT (solve menu).
Fix weird bug that caused crash when importing structures containing cobalt and using Cu X-ray scattering factors.
New shelx2cry by Pascal used for .ins and .res conversion – much better conversion of standard SHELX syntax.
‘Sticky refine’ mode code improved and made user interface more intuitive.
Removed old shift rescaling code, it slowed convergence of some key parameters.
New leverage information output of restraints (#CHECK). Restraints with no leverage are pointless, while a leverage of ~1 indicates they dominate refined value of parameter of function of parameters.
Code to output leverage data (punch=numpy) during SFLS. Data in python format to allow user calculations to be added.