def test___getitem__(self):
"""check Structure.__getitem__()
"""
stru = self.stru
self.assertTrue(stru[0] is stru.tolist()[0])
intidx = range(len(stru))[::-1]
self.assertEqual(stru[intidx].tolist(), stru.tolist()[::-1])
flagidx = (numpy.arange(len(stru)) > 0)
self.assertEqual(stru[flagidx].tolist(), stru.tolist()[1:])
cdse = Structure(self.cdse)
self.assertEqual([cdse[0], cdse[-2]], cdse[0, -2].tolist())
cdse013 = cdse.tolist()
cdse013.pop(2)
self.assertEqual(cdse013, cdse[:2, 3].tolist())
self.assertRaises(IndexError, cdse.__getitem__, 'Cd1')
cdse.assignUniqueLabels()
self.assertTrue(cdse[0] is cdse['Cd1'])
cdse[0].label = 'Hohenzollern'
self.assertRaises(IndexError, cdse.__getitem__, 'Cd1')
self.assertTrue(cdse[0] is cdse['Hohenzollern'])
self.assertEqual([cdse[0], cdse[3], cdse[1]], cdse['Hohenzollern',
3:0:-2].tolist())
stru.label = ['A', 'B']
self.assertTrue(stru[0] is stru['A'])
self.assertTrue(stru[1] is stru['B'])
stru[1].label = 'A'
self.assertRaises(IndexError, stru.__getitem__, 'A')
return
def test_angle(self):
"""check Structure.angle()
"""
cdse = Structure(filename=cdsefile)
cdse.assignUniqueLabels()
self.assertEqual(109, round(cdse.angle(0, 2, 1)))
self.assertEqual(109, round(cdse.angle("Cd1", "Se1", "Cd2")))
return
def test_label(self):
"""check Structure.label
"""
cdse = Structure(self.cdse)
self.assertEqual(4 * [''], cdse.label.tolist())
cdse.assignUniqueLabels()
self.assertEqual('Cd1 Cd2 Se1 Se2'.split(), cdse.label.tolist())
cdse.label = cdse.label.lower()
self.assertEqual('cd1 cd2 se1 se2'.split(), cdse.label.tolist())
return
def test___getitem__(self):
"""check Structure.__getitem__()
"""
stru = self.stru
self.failUnless(stru[0] is stru.tolist()[0])
intidx = range(len(stru))[::-1]
self.assertEqual(stru[intidx].tolist(), stru.tolist()[::-1])
flagidx = (numpy.arange(len(stru)) > 0)
self.assertEqual(stru[flagidx].tolist(), stru.tolist()[1:])
cdse = Structure(self.cdse)
self.assertEqual([cdse[0], cdse[-2]], cdse[0, -2].tolist())
cdse013 = cdse.tolist()
cdse013.pop(2)
self.assertEqual(cdse013, cdse[:2,3].tolist())
self.assertRaises(IndexError, cdse.__getitem__, 'Cd1')
cdse.assignUniqueLabels()
self.failUnless(cdse[0] is cdse['Cd1'])
cdse[0].label = 'Hohenzollern'
self.assertRaises(IndexError, cdse.__getitem__, 'Cd1')
self.failUnless(cdse[0] is cdse['Hohenzollern'])
self.assertEqual([cdse[0], cdse[3], cdse[1]],
cdse['Hohenzollern', 3:0:-2].tolist())
return
class TestStructure(unittest.TestCase):
"""test methods of Structure class"""
_loaded_structures = {}
def setUp(self):
self.stru = Structure( [ Atom('C', [0,0,0]), Atom('C', [1,1,1]) ],
lattice=Lattice(1, 1, 1, 90, 90, 120) )
if not self._loaded_structures:
self._loaded_structures.update([
('cdse', Structure(filename=cdsefile)),
('tei', Structure(filename=teifile)),
('pbte', Structure(filename=pbtefile)),
])
self.__dict__.update(self._loaded_structures)
self.places = 12
return
def assertListAlmostEqual(self, l1, l2, places=None):
"""wrapper for list comparison"""
if places is None: places = self.places
self.assertEqual(len(l1), len(l2))
for i in range(len(l1)):
self.assertAlmostEqual(l1[i], l2[i], places)
# FIXME move into TestAtom
def test_cartesian(self):
"""check conversion to cartesian coordinates"""
from math import sqrt
stru = self.stru
s_rc0 = stru[0].xyz_cartn
f_rc0 = 3*[0.0]
s_rc1 = stru[1].xyz_cartn
f_rc1 = [sqrt(0.75), 0.5, 1.]
self.assertListAlmostEqual(s_rc0, f_rc0)
self.assertListAlmostEqual(s_rc1, f_rc1)
# def test___init__(self):
# """check Structure.__init__()
# """
# return
def test___copy__(self):
"""check Structure.__copy__()
"""
cdse = Structure(filename=cdsefile)
cdse_str = cdse.writeStr('pdffit')
cdse2 = copy.copy(cdse)
self.assertEqual(cdse_str, cdse2.writeStr('pdffit'))
self.failIf(cdse.lattice is cdse2.lattice)
sameatoms = set(cdse).intersection(cdse2)
self.failIf(sameatoms)
return
# def test___str__(self):
# """check Structure.__str__()
# """
# return
#
# def test_addNewAtom(self):
# """check Structure.addNewAtom()
# """
# return
#
# def test_getLastAtom(self):
# """check Structure.getLastAtom()
# """
# return
def test_assignUniqueLabels(self):
"""check Structure.assignUniqueLabels()
"""
self.assertEqual('', ''.join([a.label for a in self.stru]))
self.stru.assignUniqueLabels()
self.assertEqual('C1', self.stru[0].label)
self.assertEqual('C2', self.stru[1].label)
return
def test_distance(self):
"""check Structure.distance()
"""
from math import sqrt
self.stru.assignUniqueLabels()
self.assertRaises(IndexError, self.stru.distance, 333, "C1")
self.assertRaises(IndexError, self.stru.distance, "C", "C1")
self.assertAlmostEqual(sqrt(2.0),
self.stru.distance(0, 1), self.places)
self.assertAlmostEqual(sqrt(2.0),
self.stru.distance("C1", "C2"), self.places)
self.assertEqual(0, self.stru.distance(0, "C1"))
return
def test_angle(self):
"""check Structure.angle()
"""
cdse = Structure(filename=cdsefile)
cdse.assignUniqueLabels()
self.assertEqual(109, round(cdse.angle(0, 2, 1)))
self.assertEqual(109, round(cdse.angle("Cd1", "Se1", "Cd2")))
return
def test_placeInLattice(self):
"""check Structure.placeInLattice() -- conversion of coordinates
"""
stru = self.stru
new_lattice = Lattice(.5, .5, .5, 90, 90, 60)
stru.placeInLattice(new_lattice)
a0 = stru[0]
self.assertListAlmostEqual(a0.xyz, 3*[0.0])
a1 = stru[1]
self.assertListAlmostEqual(a1.xyz, [2.0, 0.0, 2.0])
# def test_read(self):
# """check Structure.read()
# """
# return
#
# def test_readStr(self):
# """check Structure.readStr()
# """
# return
#
# def test_write(self):
# """check Structure.write()
# """
# return
#
# def test_writeStr(self):
# """check Structure.writeStr()
# """
# return
def test_aslist(self):
"""check Structure.tolist()
"""
lst = self.stru.tolist()
self.assertEqual(tuple(lst), tuple(self.stru))
self.assertEqual(list, type(lst))
return
def test_append(self):
"""check Structure.append()
"""
a = Atom("Si", (0.1, 0.2, 0.3))
lat = self.stru.lattice
self.stru.append(a)
alast = self.stru[-1]
self.assertEqual(3, len(self.stru))
self.assertEqual('Si', alast.element)
self.failUnless(lat is alast.lattice)
self.failUnless(numpy.array_equal(a.xyz, alast.xyz))
self.failIf(a is alast)
self.failIf(lat is a.lattice)
return
def test_insert(self):
"""check Structure.insert()
"""
a = Atom("Si", (0.1, 0.2, 0.3))
lat = self.stru.lattice
self.stru.insert(1, a)
a1 = self.stru[1]
self.assertEqual(3, len(self.stru))
self.assertEqual('Si', a1.element)
self.failUnless(lat is a1.lattice)
self.failUnless(numpy.array_equal(a.xyz, a1.xyz))
self.failIf(a is a1)
self.failIf(lat is a.lattice)
return
def test_extend(self):
"""check Structure.extend()
"""
stru = self.stru
cdse = Structure(filename=cdsefile)
lst = stru.tolist()
stru.extend(cdse)
self.assertEqual(6, len(stru))
self.failUnless(all([a.lattice is stru.lattice for a in stru]))
self.failUnless(stru.lattice is a.lattice)
self.assertEqual(lst, stru.tolist()[:2])
self.assertNotEqual(stru[-1], cdse[-1])
return
def test___getitem__(self):
"""check Structure.__getitem__()
"""
stru = self.stru
self.failUnless(stru[0] is stru.tolist()[0])
intidx = range(len(stru))[::-1]
self.assertEqual(stru[intidx].tolist(), stru.tolist()[::-1])
flagidx = (numpy.arange(len(stru)) > 0)
self.assertEqual(stru[flagidx].tolist(), stru.tolist()[1:])
cdse = Structure(self.cdse)
self.assertEqual([cdse[0], cdse[-2]], cdse[0, -2].tolist())
cdse013 = cdse.tolist()
cdse013.pop(2)
self.assertEqual(cdse013, cdse[:2,3].tolist())
self.assertRaises(IndexError, cdse.__getitem__, 'Cd1')
cdse.assignUniqueLabels()
self.failUnless(cdse[0] is cdse['Cd1'])
cdse[0].label = 'Hohenzollern'
self.assertRaises(IndexError, cdse.__getitem__, 'Cd1')
self.failUnless(cdse[0] is cdse['Hohenzollern'])
self.assertEqual([cdse[0], cdse[3], cdse[1]],
cdse['Hohenzollern', 3:0:-2].tolist())
return
def test___setitem__(self):
"""check Structure.__setitem__()
"""
a = Atom("Si", (0.1, 0.2, 0.3))
lat = self.stru.lattice
self.stru[1] = a
a1 = self.stru[1]
self.assertEqual(2, len(self.stru))
self.assertEqual('Si', a1.element)
self.failUnless(lat is a1.lattice)
self.failUnless(numpy.array_equal(a.xyz, a1.xyz))
self.failIf(a is a1)
self.failIf(lat is a.lattice)
return
def test___getslice__(self):
"""check Structure.__getslice__()
"""
stru = self.stru
self.assertEqual([stru[0]], stru[:1].tolist())
self.assertEqual([stru[1], stru[0]], stru[::-1].tolist())
return
def test___setslice__(self):
"""check Structure.__setslice__()
"""
a = Atom("Si", (0.1, 0.2, 0.3))
lat = self.stru.lattice
self.stru[:] = [a]
a0 = self.stru[0]
self.assertEqual(1, len(self.stru))
self.assertEqual('Si', a0.element)
self.failUnless(lat is a0.lattice)
self.failUnless(numpy.array_equal(a.xyz, a0.xyz))
self.failIf(a is a0)
self.failIf(lat is a.lattice)
return
def test___add__(self):
"""check Structure.__add__()
"""
stru = self.stru
cdse = Structure(filename=cdsefile)
total = stru + cdse
self.assertEqual(6, len(total))
ta0 = total[0]
tam1 = total[-1]
self.assertEqual('C', ta0.element)
self.failUnless(numpy.array_equal(stru[0].xyz, ta0.xyz))
self.assertEqual('Se', tam1.element)
self.failUnless(numpy.array_equal(cdse[-1].xyz, tam1.xyz))
self.failIf(total.lattice in (stru.lattice, cdse.lattice))
self.failUnless(all([a.lattice is total.lattice for a in total]))
return
def test___iadd__(self):
"""check Structure.__iadd__()
"""
stru = self.stru
lat0 = stru.lattice
lst = stru.tolist()
cdse = Structure(filename=cdsefile)
stru += cdse
self.assertEqual(6, len(stru))
self.assertEqual(lst, stru[:2].tolist())
am1 = stru[-1]
self.assertEqual('Se', am1.element)
self.failUnless(numpy.array_equal(cdse[-1].xyz, am1.xyz))
self.failUnless(lat0 is stru.lattice)
self.failIf(stru.lattice is cdse.lattice)
self.failUnless(all([a.lattice is stru.lattice for a in stru]))
return
def test___sub__(self):
"""check Structure.__sub__()
"""
cdse = Structure(filename=cdsefile)
cadmiums = cdse - cdse[2:]
self.assertEqual(2, len(cadmiums))
self.assertEqual('Cd', cadmiums[0].element)
self.assertEqual('Cd', cadmiums[1].element)
self.failUnless(numpy.array_equal(cdse[0].xyz, cadmiums[0].xyz))
self.failUnless(numpy.array_equal(cdse[1].xyz, cadmiums[1].xyz))
self.failIf(cdse[0] is cadmiums[0])
self.failIf(cdse.lattice is cadmiums.lattice)
return
def test___isub__(self):
"""check Structure.__isub__()
"""
cdse = Structure(filename=cdsefile)
lat = cdse.lattice
lst = cdse.tolist()
cdse -= cdse[2:]
self.assertEqual(2, len(cdse))
self.assertEqual(4, len(lst))
self.assertEqual('Cd', cdse[0].element)
self.assertEqual('Cd', cdse[1].element)
self.assertEqual(lat, cdse.lattice)
self.assertEqual(lst[:2], cdse.tolist())
return
def test___mul__(self):
"""check Structure.__mul__()
"""
cdse = Structure(filename=cdsefile)
self.assertEqual(12, len(set(3 * cdse)))
self.assertEqual(12, len(set(cdse * 3)))
cdsex3 = 3 * cdse
self.assertEqual(12, len(cdsex3))
self.assertEqual(3 * 'Cd Cd Se Se'.split(),
[a.element for a in cdsex3])
self.failUnless(numpy.array_equal(3 * [a.xyz for a in cdse],
[a.xyz for a in cdsex3]))
self.failIf(set(cdse).intersection(cdsex3))
self.failIf(cdse.lattice is cdsex3.lattice)
return
def test___imul__(self):
"""check Structure.__imul__()
"""
cdse = Structure(filename=cdsefile)
lat = cdse.lattice
els = cdse.element
xyz = cdse.xyz
lst = cdse.tolist()
cdse *= 2
self.assertEqual(8, len(cdse))
self.assertEqual(lst, cdse[:4].tolist())
self.assertEqual(numpy.tile(els, 2).tolist(), cdse.element.tolist())
self.failUnless(numpy.array_equal(numpy.tile(xyz, (2, 1)), cdse.xyz))
self.assertEqual(8, len(set(cdse)))
self.assertEqual(8 * [lat], [a.lattice for a in cdse])
return
def test__get_lattice(self):
"""check Structure._get_lattice()
"""
lat = Lattice()
stru = Structure()
self.assertEqual((1, 1, 1, 90, 90, 90), stru.lattice.abcABG())
stru2 = Structure(lattice=lat)
self.failUnless(lat is stru2.lattice)
return
def test__set_lattice(self):
"""check Structure._set_lattice()
"""
lat = Lattice()
self.stru.lattice = lat
self.assertEqual(2 * [lat], [a.lattice for a in self.stru])
return
def test_element(self):
"""check Structure.element
"""
stru = self.stru
cdse = self.cdse
self.assertEqual('Cd Cd Se Se'.split(), cdse.element.tolist())
self.assertEqual(cdse[:2], cdse[cdse.element == 'Cd'])
stru.element = stru.element.replace('C', 'Si')
self.assertEqual('Si', stru[0].element)
return
def test_xyz(self):
"""check Structure.xyz
"""
stru = self.stru
self.assertEqual((2, 3), stru.xyz.shape)
self.failUnless(numpy.array_equal([1, 1, 1], stru.xyz[1]))
stru.xyz += 0.1
self.failUnless(numpy.array_equal([0.1, 0.1, 0.1], stru[0].xyz))
self.failUnless(numpy.array_equal([1.1, 1.1, 1.1], stru[1].xyz))
return
def test_x(self):
"""check Structure.x
"""
cdse = self.cdse
self.assertEqual((4,), cdse.x.shape)
self.assertAlmostEqual(0.6666, cdse.x[3], 5)
stru = self.stru
stru.x = [3, 4]
self.assertEqual(3, stru[0].xyz[0])
self.assertEqual(4, stru[1].xyz[0])
return
def test_y(self):
"""check Structure.y
"""
cdse = self.cdse
self.assertEqual((4,), cdse.y.shape)
self.assertAlmostEqual(0.3333, cdse.y[3], 5)
stru = self.stru
stru.y = [3, 4]
self.assertEqual(3, stru[0].xyz[1])
self.assertEqual(4, stru[1].xyz[1])
return
def test_z(self):
"""check Structure.z
"""
cdse = self.cdse
self.assertEqual((4,), cdse.z.shape)
self.assertAlmostEqual(0.87667, cdse.z[3], 5)
stru = self.stru
stru.z = [3, 4]
self.assertEqual(3, stru[0].xyz[2])
self.assertEqual(4, stru[1].xyz[2])
return
def test_label(self):
"""check Structure.label
"""
cdse = Structure(self.cdse)
self.assertEqual(4 * [''], cdse.label.tolist())
cdse.assignUniqueLabels()
self.assertEqual('Cd1 Cd2 Se1 Se2'.split(), cdse.label.tolist())
cdse.label = cdse.label.lower()
self.assertEqual('cd1 cd2 se1 se2'.split(), cdse.label.tolist())
return
def test_occupancy(self):
"""check Structure.occupancy
"""
cdse = self.cdse
self.failUnless(numpy.array_equal(numpy.ones(4), cdse.occupancy))
self.stru.occupancy *= 0.5
self.assertEqual(1.0, sum([a.occupancy for a in self.stru]))
return
def test_xyz_cartn(self):
"""check Structure.xyz_cartn
"""
pbte = copy.copy(self.pbte)
self.assertEqual((8, 3), pbte.xyz_cartn.shape)
self.failUnless(numpy.allclose(6.461 / 2.0 * numpy.ones(3),
pbte.xyz_cartn[0]))
pbte.xyz_cartn += numpy.array([0.1, 0.2, 0.3]) * 6.461
self.failUnless(numpy.allclose([0.6, 0.7, 0.8], pbte[0].xyz))
self.failUnless(numpy.allclose([0.6, 0.7, 0.3], pbte[7].xyz))
return
def test_anisotropy(self):
"""check Structure.anisotropy
"""
self.assertEqual((2,), self.stru.anisotropy.shape)
self.failIf(numpy.any(self.stru.anisotropy))
tei = copy.copy(self.tei)
self.failUnless(numpy.all(tei.anisotropy))
tei.anisotropy = False
self.failIf(numpy.any(tei.anisotropy))
self.assertAlmostEqual(0.019227, tei[0].U11, 6)
self.assertAlmostEqual(0.019227, tei[0].U22, 6)
self.assertAlmostEqual(0.019227, tei[0].U33, 6)
self.assertAlmostEqual(0.0, tei[0].U12, 6)
self.assertAlmostEqual(0.019227 * -numpy.cos(numpy.radians(128.09)),
tei[0].U13, 6)
self.assertAlmostEqual(0.0, tei[0].U23, 6)
self.assertAlmostEqual(0.019227, tei[0].Uisoequiv, 6)
return
def test_U(self):
"""check Structure.U
"""
stru = self.stru
self.assertEqual((2, 3, 3), stru.U.shape)
self.failIf(numpy.any(stru.anisotropy))
stru.U = numpy.identity(3)
self.assertEqual(2, len(set([id(a.U) for a in stru])))
isou = stru.lattice.isotropicunit
self.failUnless(numpy.array_equal(2 * [isou], stru.U))
self.failIf(numpy.any(stru.anisotropy))
stru.anisotropy = True
stru.U = numpy.identity(3)
self.failUnless(numpy.array_equal(2 * [numpy.identity(3)], stru.U))
self.failUnless(numpy.all(stru.anisotropy))
stru.U = 0
self.failUnless(numpy.all(stru.anisotropy))
self.failIf(numpy.any(stru.U != 0.0))
return
def test_Uisoequiv(self):
"""check Structure.Uisoequiv
"""
tei = copy.copy(self.tei)
self.assertEqual((16,), tei.Uisoequiv.shape)
self.assertAlmostEqual(0.019227, tei.Uisoequiv[0], 6)
self.assertAlmostEqual(0.019784, tei.Uisoequiv[4], 6)
self.assertAlmostEqual(0.024813, tei.Uisoequiv[8], 6)
self.assertAlmostEqual(0.026878, tei.Uisoequiv[12], 6)
u11old = tei[0].U11
tei.Uisoequiv = 0.001
self.assertAlmostEqual(u11old * 0.001/0.019227, tei[0].U[0,0])
return
def test_Uij(self):
"""check Structure.Uij
"""
stru = self.stru
stru[1].anisotropy = True
stru[1].U = [[1.1, 0.12, 0.13], [0.12, 2.2, 0.23], [0.13, 0.23, 3.3]]
self.failUnless(numpy.array_equal([0, 1.1], stru.U11))
self.failUnless(numpy.array_equal([0, 2.2], stru.U22))
self.failUnless(numpy.array_equal([0, 3.3], stru.U33))
self.failUnless(numpy.array_equal([0, 0.12], stru.U12))
self.failUnless(numpy.array_equal([0, 0.13], stru.U13))
self.failUnless(numpy.array_equal([0, 0.23], stru.U23))
stru.U11 = stru.U22 = stru.U33 = stru.U12 = stru.U13 = stru.U23 = 0.0
self.failIf(numpy.any(stru.U != 0.0))
return
def test_Bisoequiv(self):
"""check Structure.Bisoequiv
"""
utob = 8 * numpy.pi**2
tei = copy.copy(self.tei)
self.assertEqual((16,), tei.Bisoequiv.shape)
self.assertAlmostEqual(utob * 0.019227, tei.Bisoequiv[0], 4)
self.assertAlmostEqual(utob * 0.019784, tei.Bisoequiv[4], 4)
self.assertAlmostEqual(utob * 0.024813, tei.Bisoequiv[8], 4)
self.assertAlmostEqual(utob * 0.026878, tei.Bisoequiv[12], 4)
b11old = tei[0].B11
tei.Bisoequiv = 0.1
self.assertAlmostEqual(b11old * 0.1/(utob * 0.019227), tei[0].B11, 5)
return
def test_Bij(self):
"""check Structure.Bij
"""
stru = self.stru
stru[1].anisotropy = True
stru[1].U = [[1.1, 0.12, 0.13], [0.12, 2.2, 0.23], [0.13, 0.23, 3.3]]
stru[1].U /= 8 * numpy.pi**2
self.failUnless(numpy.allclose([0, 1.1], stru.B11))
self.failUnless(numpy.allclose([0, 2.2], stru.B22))
self.failUnless(numpy.allclose([0, 3.3], stru.B33))
self.failUnless(numpy.allclose([0, 0.12], stru.B12))
self.failUnless(numpy.allclose([0, 0.13], stru.B13))
self.failUnless(numpy.allclose([0, 0.23], stru.B23))
stru.B11 = stru.B22 = stru.B33 = stru.B12 = stru.B13 = stru.B23 = 0.0
self.failIf(numpy.any(stru.U != 0.0))
return
