To use, you would call it like :
print translateAndMeasure("molA", "molB", [1,0,0], 4)
which would print "overlap" if any of the atoms in molA or molB were within
4 Angstrom after translating by 1 along X.
Of course, this could be improved to report exactly which atoms were
overlapping, or to make distance objects (using cmd.distance) to show them.
<source lang="python">
def translateAndMeasure(selection, other, translationVector, cutoff):
cmd.translate(translationVector, selection)
return checkDistances(selection, other, cutoff)
def checkDistances(moleculeA, moleculeB, cutoff):
ids_A = getIds(moleculeA)
ids_B = getIds(moleculeB)
for idA in ids_A:
for idB in idsB:
d = distance(moleculeA, idA, moleculeB, idB)
if d > cutoff: return "overlap"
return "no overlap"
def distance(a, idA, b, idB):
atomA = "%s and id %s" % (a, idA)
atomB = "%s and id %s" % (b, idB)
return cmd.get_distance(atomA, atomB)
def getIds(selection):
..→
