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:
outh = open(outf, "w+")
outh.write(sph.toString(data))
outh.write("\n\nGlobal score: {:.5f}".format(sph.calcGlobalScore(data)))
outh.close()
except OSError:
raise OSError("Failed to write to file {}".format(outf))
