On Jan 11, 2014, at 1:58 PM, Jay Eifler <jqewt2@mail.umkc.edu> wrote:
I'm trying to automate saving the areaSAS for a bunch of models. I've got no problem loading the models, etc. The problem is simply how do I use command line arguments to save the areaSAS. I've tried writesel. This works all fine in Render/Select by attribute simply because it has a feature to save the areaSAS to a file. Thanks.
Hi Jay, Do you really need the values on a per-atom basis? If you just need the grand total, it's reported in the reply log so you could just open and surface your structures one by one via a script (one by one to avoid possibly running out of memory) and then afterward save the reply log contents to a file manually (there's a "Save" button on the reply log). --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu