Re: [ccp4bb] Windows 7 and Xtal Software

[Roger Rowlett]

Personally, I like having the GUI front end for training and education, especially for undergraduates. It has made protein XRD much more accessible as a tool for many labs that would otherwise find the barrier for entry very high. In the "old days,"--8 years ago (ha ha)--scripting from the command line was pretty much the only way to run most protein XRD software. I think scripting is much more powerful, and allows for a nicely pipelined and controlled refinement workflow, but it is easier to train undergraduate students, and get them productive quickly, with the GUI. The emergence of Coot and the CCP4i front-end was a godsend for the undergraduate research laboratory. The GUI is kind of like a checklist for protein XRD tasks. But just because you have a GUI doesn't mean you should ignore the log files...sometimes my new students think that is optional. ;) Having said all that, the thought of running protein XRD software in Windows (except when that is the only option, e.g. CrysalisPro) is not a cheery one: Windows scripting capability is clumsy, and boy, is it ever slow! At one point, I think I timed a typical Phaser or EPMR job we ran at 4X slower in WinXP than in Linux. It was the difference between about an afternoon and overnight. Computers are faster now... :) Cheers, _______________________________________ Roger S. Rowlett Gordon & Dorothy Kline Professor Department of Chemistry Colgate University 13 Oak Drive Hamilton, NY 13346 tel: (315)-228-7245 ofc: (315)-228-7395 fax: (315)-228-7935 email: rrowl...@colgate.edu On 8/30/2011 11:22 AM, Ed Pozharski wrote: On Tue, 2011-08-30 at 09:55 -0500, Pete Meyer wrote: but I'm all in favor of dropping gui's for tasks that don't involve dealing with graphical data second that. I was about to say "while it is not expected that everyone practicing crystallography should master the use of command line", but the question is why not? It's really not that hard, makes a lot of tasks easier and as Pete correctly points out, forces users to RTDM. But the "tablet mentality" will, of course, win. As for my recent addiction to the SSRL's autoxds script - guilty as charged. :)