def setUp(self):
self.crystals = []
for file_name in glob.glob('data/cifs/*.cif'):
#file_name = 'test_cifs/icsd-12301.cif'
c = Crystal.from_cif(file_name)
c.print_summary
self.crystals.append(c)
def test_assign_coordination_number(self):
print "Test assign coordination number."
file_name = os.path.join(TEST_FILES, 'cifs', 'icsd-12301.cif')
current_crystal = Crystal.from_cif(file_name)
passed = True
for sca in current_crystal.crystal_structure.scatterers():
label = sca.label
coord_num = current_crystal.get_coordination_number(sca)
self.assertEqual(coord_num, 4.0)
'''
def test_assign_coordination_number(self):
print "Test assign coordination number."
file_name = os.path.join(TEST_FILES, 'cifs', 'icsd-12301.cif')
current_crystal = Crystal.from_cif(file_name)
passed = True
for sca in current_crystal.crystal_structure.scatterers():
label = sca.label
coord_num = current_crystal.get_coordination_number(sca)
self.assertEqual(coord_num, 4.0)
'''
def test_multiple_transforms(self):
"""docstring for test_to_niggli"""
for file_name in self.cif_file_names:
c = Crystal.from_cif(file_name)
n = c.to_standard()
ssg = n.space_group.raw_cctbx_name
f = n.to_niggli()
ssf = f.space_group.raw_cctbx_name
#self.assertEqual(ssg, ssf)
print ssg + " *** " + ssf
#f.print_summary()
print f.to_dict()
#transform_names = [t["name"] for t in f.transforms]
#print transform_names
#print f.transforms
cry = c.to_standard().to_niggli()
print c.to_standard().to_niggli().to_dict()
def test_multiple_transforms(self):
"""docstring for test_to_niggli"""
for file_name in self.cif_file_names:
c = Crystal.from_cif(file_name)
n = c.to_standard()
ssg = n.space_group.raw_cctbx_name
f = n.to_niggli()
ssf = f.space_group.raw_cctbx_name
#self.assertEqual(ssg, ssf)
print ssg + " *** " + ssf
#f.print_summary()
print f.to_dict()
#transform_names = [t["name"] for t in f.transforms]
#print transform_names
#print f.transforms
cry = c.to_standard().to_niggli()
print c.to_standard().to_niggli().to_dict()
def test_to_standard(self):
for file_name in self.cif_file_names:
c = Crystal.from_cif(file_name)
n = c.to_standard()
n.print_summary()
print n.to_dict()
def test_crystal(self):
for file_name in self.cif_file_names:
c = Crystal.from_cif(file_name)
c.print_summary()
for site in c.sites:
print site.to_dict()
def test_load_cif(self):
for file_name in self.cif_file_names:
c = Crystal.from_cif(file_name)
c.print_summary
def test_to_standard(self):
for file_name in self.cif_file_names:
c = Crystal.from_cif(file_name)
n = c.to_standard()
n.print_summary()
print n.to_dict()
def test_crystal(self):
for file_name in self.cif_file_names:
c = Crystal.from_cif(file_name)
c.print_summary()
for site in c.sites:
print site.to_dict()
def test_load_cif(self):
for file_name in self.cif_file_names:
c = Crystal.from_cif(file_name)
c.print_summary
