Difference between revisions of "ConnectedCloud"
(New page: = Overview = ConnectedCloud grows a cloud of objects that are "connected." Two objects are "connected" if they are within the user-defined cutoff, radius. It starts with a selection,...)
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Revision as of 16:41, 27 February 2009
ConnectedCloud grows a cloud of objects that are "connected." Two objects are "connected" if they are within the user-defined cutoff, radius. It starts with a selection, and grows until no more objects are withing radius Angstroms of the cloud.
Let's say we want to find the cloud of docking guesses (blue lines) that are connected to the lowest energy docking pose (red sticks). I call,
connectedCloud lig1, lig*, radius=1, doPrint=True
connectedCloud origSel, subSel, [radius=1, [doPrint=True]]
- origSel -- the original selection to grow from
- subSel -- only consider these objects when growing
- radius -- defines "connectedness". Anything <= radius Angstroms from the growing cloud and in subSel is considered
- doPrint -- print some misc. info
# Find all objects in the set "lig*" (all ligands from a docking run, for example) that are # in the connected cloud of "connectedness" set to 1 Ang. Print the number of atoms in the # selection and the surface area of the selection (if it were an object). connectedCloud lig427, lig*, radius=1, doPrint=True # select everything within 0.85 of lig2467 and don't print anything connectedCloud lig2467, *, radius=0.85, doPrint=False
# -*- coding: utf-8 -*- def connectedCloud( origSel, subSel, radius=1, doPrint=True ): """ connectedCloud -- find all atoms, by object in subSel connected to origSel by radius Ang. In other words, start from origSel and find all objects <=radius Ang. from it & add that to the result. Once nothing more is added, you have your cloud of points. origSel, the selection around which we start expanding. subSel, the subset of objects to consider radius, the maximum radius in which to consider; anything >radius Ang. from any objet in the current selection is ignored (unless it is added later by some other path). doPrint print some values before returning the selection name Author: Jason Vertrees, 2009. """ cName = "__tempCloud__" cmd.select(cName, origSel) # we keep track of cloud size based on the number of atoms in the selection; oldCount # is the previous iteration and curCount is after we add everything for this iteration. oldCount=0 curCount=cmd.count_atoms( cName ) # flag to stop at 1000 iterations. if something goes wrong we don't want to hijack the computer. flag=0 # while something was added in this iteration while oldCount != curCount: flag += 1 # grow current cloud cmd.select( cName, "bo. " + subSel + " within 1 of " + cName ) # update atom counts in the cloud oldCount=curCount curCount=cmd.count_atoms(cName) if ( flag > 1000 ): print "Warning: I gave up. I grew the cloud 1000 times and it kept growing." print "Warning: If this is valid (weird), then increases the 'flag' in the source" print "Warning: code to something >1000." break # create the object for getting its surface area cmd.create("connectedCloud", cName) # print cloud info if doPrint: print "Number of atoms in cloud:", str(cmd.count_atoms(cName)) print "Surface area of cloud:", str(cmd.get_area("connectedCloud")) # delete our work cmd.delete("connectedCloud") # rename and return cmd.set_name(cName, "connectedCloud") return "connectedCloud" cmd.extend("connectedCloud", connectedCloud)