This is a read-only mirror of pymolwiki.org
CalcArea
Jump to navigation
Jump to search
Overview
This code will calculate the area of a given selection. If you have a bunch of disparate selections, or one selection made up of various objects then you can use this to find the area.
The Code
def calcArea(sel, ASA=0, density=3, quiet=1):
"""
DESCRIPTION
Calculate the area of an object or selection (as if it were one complete object).
ARGUMENTS
sel = string: atom selection
ASA = 0/1: solvent excluded or solvent accessible surface area
density = int: sampling quality {default: 3}
"""
tName = "__temp__for__doArea__"
cmd.create(tName, sel)
cmd.flag("ignore", tName, "clear")
cmd.set("dot_solvent", int(ASA), tName)
cmd.set("dot_density", int(density), tName)
theArea = cmd.get_area(tName)
cmd.delete(tName)
if not int(quiet):
print 'Area (solvent %s): %.3f Angstroms^2' % (['excluded',
'accessible'][int(ASA)], theArea)
return theArea
cmd.extend('calcArea', calcArea)