From: Thomas Holder <thomas.holder@sc...> - 2013-08-27 11:55:00
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.
Michael_Eggertson@... 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
> 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 Eggertson, Ph.D.
> Senior Research Chemist
> Instrument Research Group Waters Logo
> [T] 508 482 2596
> [F] 508 482 3625
> [W] http://www.waters.com
> [E] michael_eggertson@...
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