Hi Michael, this is exactly what the new arbitrary atom properties are intended for, very nice. To answer your questions:
The context menu will list all property names which are found on the first atom of the selection. Selecting by those properties is not supported yet, but hopefully soon. Cheers, Thomas michael_eggert...@waters.com wrote, On 08/26/13 21:06: > Hello PyMOL users, > > I'm creating an export routine for a third party application we release > that allows PyMOL to read results from our analyses such that data can > be overlaid onto 3D structures rendered by PyMOL. Basically I'm creating > a script where I'm assigning some data to arbitrary atom properties, for > example: > > alter /1LPH//A/5, properties["lispro_5min"]=0.40 > alter /1LPH//A/5, properties["insulin_5min"]=0.55 > alter /1LPH//A/6, properties["lispro_5min"]=0.42 > alter /1LPH//A/6, properties["insulin_5min"]=0.48 > > Now one really neat thing I noticed was if I do a None assignment for > any given property: > > alter /1LPH//A, properties["lispro_5min"]=None > > I can then select these properties for coloring operations via the > Spectrum command in the GUI. This is fantastic by the way, as it will > allow users not familiar with the command line at least some level of > access to the imported data. Without the Noneassignment, the properties > aren't visible in the context menu, I suspect because the data I'm > populating is sparse (not every residue has data)-- confirmation on this > would be appreciated. > > As I'm a novice PyMOL user, I have a few other questions: > > Is assigning data to arbitrary properties "OK", or is there a preferred > other method? I'll point out I'm working with multi-dimensional data, so > simply replacing the b-factor data (for example) is not an option as > I'll have several sets of data to associated with any residue. > > Am I able to use these properties to form selections? For example, I'd > like to be able to select any residues where a given property remains > None, but I can't seem to build the proper selection expression. > > Thank you all, > Michael > > Michael Eggertson, Ph.D. > Senior Research Chemist > Instrument Research Group Waters Logo > [T] 508 482 2596 > [F] 508 482 3625 > [W] www.waters.com > [E] michael_eggert...@waters.com > Waters Corporation > 34 Maple Street > Milford > MA 01757 > USA -- Thomas Holder PyMOL Developer Schrödinger Contractor ------------------------------------------------------------------------------ Introducing Performance Central, a new site from SourceForge and AppDynamics. Performance Central is your source for news, insights, analysis and resources for efficient Application Performance Management. Visit us today! http://pubads.g.doubleclick.net/gampad/clk?id=48897511&iu=/4140/ostg.clktrk _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
