On Nov 25, 2012, at 6:10 PM, Rebecca Swett wrote:
Is there any way to get a list of all the members of each cluster when using the tool Ensemble Cluster? Basically i'm looking to run the clustering bit, and then write a list -cluster 1 members:1-3,4-8, etc. for all clusters produced. Anyone out there have any suggestions? Thanks for anything you've got. I think I could get it by manually going through: choosing a cluster, selecting it, and then using the write list function with a custom identifier, but i've got a lot of these to handle.
Hi Rebecca, I recently added a "Save" button to the MD Movie's clustering dialog, and I just now adapted/added that code to Ensemble Cluster. So if you get tonight's daily build (i.e. a daily build dated after 11/21) then the Ensemble Cluster tool will have a "Save" button that will allow you to save the clustering info to a file. If you want to get the info right away, use the MD Movie tool to open your multi-model PDB file as a trajectory and you will be able to use it's clustering dialog (in it's Analysis menu) to save the info. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu