def test_classmethods(self):
c = Cell.cubic(1)
self.assertAlmostEqual(c.volume, 1.0, msg="Volume of cubic 1 == 1.0, got %s" % c.volume)
c = Cell.tetragonal(2, 3)
self.assertAlmostEqual(c.volume, 12.0, msg="Volume of tetragonal 2,3 == 12.0, got %s" % c.volume)
c = Cell.orthorhombic(1, 2, 3)
self.assertAlmostEqual(c.volume, 6.0, msg="Volume of orthorhombic 1,2,3 == 6.0, got %s" % c.volume)
def test_classmethods(self):
c = Cell.cubic(1)
self.assertAlmostEqual(c.volume, 1.0, msg="Volume of cubic 1 == 1.0, got %s" % c.volume)
c = Cell.tetragonal(2, 3)
self.assertAlmostEqual(c.volume, 12.0, msg="Volume of tetragonal 2,3 == 12.0, got %s" % c.volume)
c = Cell.orthorhombic(1, 2, 3)
self.assertAlmostEqual(c.volume, 6.0, msg="Volume of orthorhombic 1,2,3 == 6.0, got %s" % c.volume)
def test_class(self):
c = Cell()
self.assertAlmostEqual(c.volume, 1.0, msg="Volume of triclinic 1,1,1,90,90,90 == 1.0, got %s" % c.volume)
c = Cell(1, 2, 3)
self.assertAlmostEqual(c.volume, 6.0, msg="Volume of triclinic 1,2,3,90,90,90 == 6.0, got %s" % c.volume)
c = Cell(1, 2, 3, 90, 30, 90)
self.assertAlmostEqual(c.volume, 3.0, msg="Volume of triclinic 1,2,3,90,30,90 == 3.0, got %s" % c.volume)
def test_dspacing(self):
c = Cell.cubic(1)
cd = c.d_spacing(0.1)
cds = list(cd.keys())
cds.sort()
t = Cell()
td = t.d_spacing(0.1)
tds = list(td.keys())
tds.sort()
self.assertEquals(cds, tds, msg="d-spacings are the same")
for k in cds:
self.assertEquals(cd[k], td[k], msg="plans are the same for d=%s" % k)
def test_dspacing(self):
c = Cell.cubic(1)
cd = c.d_spacing(0.1)
cds = cd.keys()
cds.sort()
t = Cell()
td = t.d_spacing(0.1)
tds = td.keys()
tds.sort()
self.assertEquals(cds, tds, msg="d-spacings are the same")
for k in cds:
self.assertEquals(cd[k], td[k], msg="plans are the same for d=%s" % k)
def test_hydrogen(self):
href = "DOI: 10.1126/science.239.4844.1131"
h = Cell.hexagonal(2.6590, 4.3340)
self.assertAlmostEqual(h.volume,
26.537,
msg="Volume for H cell is correct")
self.assert_(len(h.d_spacing(1)) == 14, msg="got 14 lines for H")
h.save("H", "Hydrogen", href, 1.0, UtilsTest.tempdir)
def test_helium(self):
a = 4.242
href = "A.F. Schuch and R.L. Mills, Phys. Rev. Lett., 1961, 6, 596."
he = Cell.cubic(a)
self.assert_(len(he.d_spacing(1)) == 15, msg="got 15 lines for He")
he.save("He", "Helium", href, 1.0, UtilsTest.tempdir)
def test_hydrogen(self):
href = "DOI: 10.1126/science.239.4844.1131"
h = Cell.hexagonal(2.6590, 4.3340)
self.assertAlmostEqual(h.volume, 26.537, msg="Volume for H cell is correct")
self.assert_(len(h.d_spacing(1)) == 14, msg="got 14 lines for H")
h.save("H", "Hydrogen", href, 1.0, UtilsTest.tempdir)
def test_helium(self):
a = 4.242
href = "A.F. Schuch and R.L. Mills, Phys. Rev. Lett., 1961, 6, 596."
he = Cell.cubic(a)
self.assert_(len(he.d_spacing(1)) == 15, msg="got 15 lines for He")
he.save("He", "Helium", href, 1.0, UtilsTest.tempdir)