m_atoms = model.get_atoms()
print "\n\n\nAFTER FILTERING!!!\n\n\n"
for a in m_atoms:
print "Res:{} Atom:{} x:{} y:{} z:{}".format(a.get_parent().get_resname(), a.get_name(), a.get_coord()[0], a.get_coord()[1], a.get_coord()[2])
t_residues = target.get_residues()
i = 0
for t_res in t_residues:
rand_res = t_res
if i == 10:
break
i = i + 1
print "!!! !!!"
sph = Sphere(m_ch, t_ch)
pr = sph.processResRadius(rand_res, 300.0)
print "Before swap: rmsd:{}|frac:{}".format(pr[0], pr[1])
sph.swapAmbiguousAtomLabels()
pr = sph.processResRadius(rand_res, 300.0)
print "After swap: rmsd:{}|frac:{}".format(pr[0], pr[1])
#
# SphereGrinder engine
sph = Sphere(m_ch, t_ch)
sph.swapAmbiguousAtomLabels()
data = sph.process(radii, caOnly)
#
# output results to file
outdir = os.path.dirname(outf)
if not os.path.exists(outdir):
os.makedirs(outdir)
if not os.path.isdir(outdir):
raise OSError("Can't make dir {}".format(outdir))
try:
