def test_cphasematch_mtz(self):
os.chdir(self.thisd) # Need as otherwise tests that happen in other directories change os.cwd()
native_mtz_phased = os.path.join(self.testfiles_dir, "toxd_59.1.mtz")
mr_mtz = os.path.join(self.testfiles_dir, "phaser_loc0_ALL_c1_tl49_r1_allatom_UNMOD.1.mtz")
before_origin, after_origin, change_of_hand, origin_shift = cphasematch.calc_phase_error_mtz(native_mtz_phased,
mr_mtz,
f_label='FP',
sigf_label='SIGFP')
self.assertEqual(88.8476, before_origin)
self.assertEqual(62.4833, after_origin)
self.assertEqual([0.0, 0.5, 0.0], origin_shift)
return
def test_cphasematch_mtz_origin(self):
os.chdir(self.thisd) # Need as otherwise tests that happen in other directories change os.cwd()
native_mtz_phased = os.path.join(self.testfiles_dir, "toxd_59.1.mtz")
mr_mtz = os.path.join(self.testfiles_dir, "phaser_loc0_ALL_c1_tl49_r1_allatom_UNMOD.1.mtz")
origin = [0.0, 0.5, 0.0]
before_origin, after_origin, change_of_hand, origin_shift = cphasematch.calc_phase_error_mtz(native_mtz_phased,
mr_mtz,
origin=origin)
# Can't test exact equality as cphasematch and cctbx return slightly different errors
self.assertAlmostEqual(88.8476, before_origin, 0)
self.assertAlmostEqual(62.4833, after_origin, 0)
self.assertEqual([0.0, 0.5, 0.0], origin_shift)
return
def test_cphasematch_mtz(self):
os.chdir(
self.thisd
) # Need as otherwise tests that happen in other directories change os.cwd()
native_mtz_phased = os.path.join(self.testfiles_dir, "toxd_59.1.mtz")
mr_mtz = os.path.join(
self.testfiles_dir,
"phaser_loc0_ALL_c1_tl49_r1_allatom_UNMOD.1.mtz")
before_origin, after_origin, change_of_hand, origin_shift = cphasematch.calc_phase_error_mtz(
native_mtz_phased, mr_mtz, f_label='FP', sigf_label='SIGFP')
self.assertEqual(88.8476, before_origin)
self.assertEqual(62.4833, after_origin)
self.assertEqual([0.0, 0.5, 0.0], origin_shift)
return
def test_cphasematch_shelxe(self):
os.chdir(
self.thisd
) # Need as otherwise tests that happen in other directories change os.cwd()
native_mtz_phased = os.path.join(self.testfiles_dir, "toxd_59.1.mtz")
shelxe_mtz = os.path.join(
self.testfiles_dir,
"shelxe_phaser_loc0_ALL_c1_t49_r1_polyAla_UNMOD.mtz")
origin = [0.0, 0.0, 0.0]
before_origin, after_origin, change_of_hand, origin_shift = cphasematch.calc_phase_error_mtz(
native_mtz_phased, shelxe_mtz, origin=origin)
# Can't test exact equality as cphasematch and cctbx return slightly different errors
self.assertAlmostEqual(88.8476, before_origin, 0)
self.assertAlmostEqual(62.4833, after_origin, 0)
self.assertEqual([0.0, 0.5, 0.0], origin_shift)
return