def test_HSExposureCA(self):
"""HSExposureCA."""
hse = HSExposureCA(self.model, self.radius)
residues = self.a_residues
self.assertEqual(0, len(residues[0].xtra))
self.assertEqual(0, len(residues[1].xtra))
self.assertEqual(3, len(residues[2].xtra))
self.assertAlmostEqual(0.81250973133184456, residues[2].xtra["EXP_CB_PCB_ANGLE"])
self.assertEqual(14, residues[2].xtra["EXP_HSE_A_D"])
self.assertEqual(14, residues[2].xtra["EXP_HSE_A_U"])
self.assertEqual(3, len(residues[3].xtra))
self.assertAlmostEqual(1.3383737, residues[3].xtra["EXP_CB_PCB_ANGLE"])
self.assertEqual(13, residues[3].xtra["EXP_HSE_A_D"])
self.assertEqual(16, residues[3].xtra["EXP_HSE_A_U"])
#...
self.assertEqual(3, len(residues[-2].xtra))
self.assertAlmostEqual(0.77124014456278489, residues[-2].xtra["EXP_CB_PCB_ANGLE"])
self.assertEqual(24, residues[-2].xtra["EXP_HSE_A_D"])
self.assertEqual(24, residues[-2].xtra["EXP_HSE_A_U"])
self.assertEqual(0, len(residues[-1].xtra))
s = p.get_structure("X", args.pdbfile)
# First model by default
m = s[args.model]
RADIUS = args.radius
# d=dictionary of exposures
# k=position in ntuple containing the desired exposure
format = "%4i"
args.exp = args.exp.upper()
if args.exp[0] == "H" and args.exp[3] == "A":
hse = HSExposureCA(m, RADIUS)
if args.exp[-1] == "D":
k = "EXP_HSE_A_D"
else:
k = "EXP_HSE_A_U"
elif args.exp[0] == "H" and args.exp[3] == "B":
hse = HSExposureCB(m, RADIUS)
# hse.write_pymol_script()
if args.exp[-1] == "D":
k = "EXP_HSE_B_U"
else:
k = "EXP_HSE_B_D"
elif args.exp == "CN":
hse = ExposureCN(m, RADIUS)
k = "EXP_CN"
elif args.exp == "ANGLE":