def run(args):
if args and args.filename != "":
project = Project.load_object(args.filename)
default_atoms = []
AtomType.get_from_csv(
settings.DATA_REG.get_file_path("ATOM_SCAT_FACTORS"),
default_atoms.append
)
for atom in project.atom_types.iter_objects():
default_atom = None
for def_atom in default_atoms:
if atom.name == def_atom.name:
default_atom = def_atom
assert default_atom is not None
atom.charge = default_atom.charge
atom.debye = default_atom.debye
project.save_object(args.filename + ".def")
del project
print "Finished!"
def on_accept(save_dialog):
fltr = save_dialog.get_filter()
filename = self.extract_filename(save_dialog, self.file_filters)
if fltr.get_name() == self.file_filters[0][0]:
AtomType.save_atom_types(filename, self.get_selected_objects())
elif fltr.get_name() == self.file_filters[1][0]:
AtomType.save_as_csv(filename, self.get_selected_objects())
def load_atom_types(self, filename):
"""
Loads all :class:`~pyxrd.atoms.models.AtomType` objects from the JSON
file specified by *filename*.
"""
for atom_type in AtomType.load_atom_types(filename, parent=self):
self.atom_types.append(atom_type)
class TestAtomType(unittest.TestCase):
atom_type = None
def setUp(self):
self.atom_type = AtomType()
def tearDown(self):
del self.atom_type
def test_not_none(self):
self.assertIsNotNone(self.atom_type)
def test_data_object(self):
self.assertIsNotNone(self.atom_type.data_object)
test_name = create_object_attribute_test("atom_type", "name", "Test Name")
test_charge = create_object_attribute_test("atom_type", "charge", -5)
test_debye = create_object_attribute_test("atom_type", "debye", 1.0)
test_weight = create_object_attribute_test("atom_type", "weight", 60.123)
test_atom_nr = create_object_attribute_test("atom_type", "atom_nr", 20)
test_par_c = create_object_attribute_test("atom_type", "par_c", 10.2)
test_par_a1 = create_object_attribute_test("atom_type", "par_a1", 10.2)
test_par_a2 = create_object_attribute_test("atom_type", "par_a2", 10.2)
test_par_a3 = create_object_attribute_test("atom_type", "par_a3", 10.2)
test_par_a4 = create_object_attribute_test("atom_type", "par_a4", 10.2)
test_par_a5 = create_object_attribute_test("atom_type", "par_a5", 10.2)
test_par_b1 = create_object_attribute_test("atom_type", "par_b1", 10.2)
test_par_b2 = create_object_attribute_test("atom_type", "par_b2", 10.2)
test_par_b3 = create_object_attribute_test("atom_type", "par_b3", 10.2)
test_par_b4 = create_object_attribute_test("atom_type", "par_b4", 10.2)
test_par_b5 = create_object_attribute_test("atom_type", "par_b5", 10.2)
def test_parent(self):
parent_atom_type = AtomType(name="Parent")
self.atom_type.parent = parent_atom_type
self.assertEqual(self.atom_type.parent, parent_atom_type)
def test_get_atomic_scattering_factors(self):
import numpy as np
stl_range = np.array([ 0.1152, 0.5756, 1.1469 ])
self.atom_type.par_a1 = 10.2
self.atom_type.par_a2 = 10.2
self.atom_type.par_a3 = 10.2
self.atom_type.par_a4 = 10.2
self.atom_type.par_a5 = 10.2
self.atom_type.par_b1 = 10.2
self.atom_type.par_b2 = 10.2
self.atom_type.par_b3 = 10.2
self.atom_type.par_b4 = 10.2
self.atom_type.par_b5 = 10.2
self.atom_type.par_c = 20.2
self.assertListEqual(
self.atom_type.get_atomic_scattering_factors(stl_range).tolist(),
[ 71.1827439324707, 70.77093939463964, 69.51772020477823 ]
)
pass # end of class
class TestAtomType(unittest.TestCase):
atom_type = None
def setUp(self):
self.atom_type = AtomType()
def tearDown(self):
del self.atom_type
def test_not_none(self):
self.assertIsNotNone(self.atom_type)
def test_data_object(self):
self.assertIsNotNone(self.atom_type.data_object)
test_name = create_object_attribute_test("atom_type", "name", "Test Name")
test_charge = create_object_attribute_test("atom_type", "charge", -5)
test_debye = create_object_attribute_test("atom_type", "debye", 1.0)
test_weight = create_object_attribute_test("atom_type", "weight", 60.123)
test_atom_nr = create_object_attribute_test("atom_type", "atom_nr", 20)
test_par_c = create_object_attribute_test("atom_type", "par_c", 10.2)
test_par_a1 = create_object_attribute_test("atom_type", "par_a1", 10.2)
test_par_a2 = create_object_attribute_test("atom_type", "par_a2", 10.2)
test_par_a3 = create_object_attribute_test("atom_type", "par_a3", 10.2)
test_par_a4 = create_object_attribute_test("atom_type", "par_a4", 10.2)
test_par_a5 = create_object_attribute_test("atom_type", "par_a5", 10.2)
test_par_b1 = create_object_attribute_test("atom_type", "par_b1", 10.2)
test_par_b2 = create_object_attribute_test("atom_type", "par_b2", 10.2)
test_par_b3 = create_object_attribute_test("atom_type", "par_b3", 10.2)
test_par_b4 = create_object_attribute_test("atom_type", "par_b4", 10.2)
test_par_b5 = create_object_attribute_test("atom_type", "par_b5", 10.2)
def test_parent(self):
parent_atom_type = AtomType(name="Parent")
self.atom_type.parent = parent_atom_type
self.assertEqual(self.atom_type.parent, parent_atom_type)
def test_get_atomic_scattering_factors(self):
import numpy as np
stl_range = np.array([0.1152, 0.5756, 1.1469])
self.atom_type.par_a1 = 10.2
self.atom_type.par_a2 = 10.2
self.atom_type.par_a3 = 10.2
self.atom_type.par_a4 = 10.2
self.atom_type.par_a5 = 10.2
self.atom_type.par_b1 = 10.2
self.atom_type.par_b2 = 10.2
self.atom_type.par_b3 = 10.2
self.atom_type.par_b4 = 10.2
self.atom_type.par_b5 = 10.2
self.atom_type.par_c = 20.2
self.assertListEqual(
self.atom_type.get_atomic_scattering_factors(stl_range).tolist(),
[71.1827439324707, 70.77093939463964, 69.51772020477823])
pass # end of class
def test_parent(self):
parent_atom_type = AtomType(name="Parent")
self.atom_type.parent = parent_atom_type
self.assertEqual(self.atom_type.parent, parent_atom_type)
def setUp(self):
self.atom_type = AtomType()
def setUp(self):
self.atom_type = AtomType()
def load_default_data(self):
for atom_type in AtomType.get_from_csv(
settings.DATA_REG.get_file_path("ATOM_SCAT_FACTORS")):
self.atom_types.append(atom_type)
def create_new_object_proxy(self):
return AtomType(name="New Atom Type", parent=self.model)
def load_default_data(self):
for atom_type in AtomType.get_from_csv(settings.DATA_REG.get_file_path("ATOM_SCAT_FACTORS")):
self.atom_types.append(atom_type)