def test_eps(self):
"""Test the P_cif.eps coordinates resolution.
"""
pcif = P_cif()
pcif.eps = 1e-8
grph = pcif.parseFile(self.graphiteciffile)
self.assertEqual(8, len(grph))
self.assertTrue(all(a.label.startswith('C1') for a in grph[:2]))
self.assertTrue(all(a.label.startswith('C2') for a in grph[2:]))
pcif2 = P_cif()
pcif2.eps = 1e-3
grph2 = pcif2.parseFile(self.graphiteciffile)
self.assertEqual(4, len(grph2))
return
def test_parseFile(self):
"""check P_cif.parseFile()
"""
# goodciffile
stru = self.pfile.parseFile(self.goodciffile)
self.assertEqual(8, len(stru))
self.assertEqual(6.461, stru.lattice.a)
self.assertEqual(6.461, stru.lattice.b)
self.assertEqual(6.461, stru.lattice.c)
self.assertEqual(90.0, stru.lattice.alpha)
self.assertEqual(90.0, stru.lattice.beta)
self.assertEqual(90.0, stru.lattice.gamma)
self.assertEqual('Fm-3m', self.pfile.spacegroup.short_name)
a0 = stru[0]
self.assertEqual(0.5, a0.x)
self.assertEqual(0.5, a0.y)
self.assertEqual(0.5, a0.z)
self.assertEqual(False, a0.anisotropy)
self.assertEqual(1.0, a0.occupancy)
self.assertEqual(0.0225566, a0.Uisoequiv)
# badciffile
pfile2 = P_cif()
self.assertRaises(StructureFormatError,
pfile2.parseFile, self.badciffile)
# graphite
pgraphite = P_cif()
graphite = pgraphite.parseFile(self.graphiteciffile)
self.assertEqual(4, len(graphite))
c1 = graphite[0]
self.assertEqual(str, type(c1.element))
self.assertEqual('C', c1.element)
self.assertEqual(str, type(c1.label))
self.assertEqual('C1', c1.label)
# filename with unicode encoding
ugraphite = P_cif().parseFile(unicode(self.graphiteciffile))
self.assertEqual(4, len(ugraphite))
# File with full space group name
ptei = P_cif().parseFile(self.teiciffile)
self.assertEqual(16 , len(ptei))
return
def test_parseLines(self):
"""check P_cif.parseLines()
"""
goodlines = open(self.goodciffile).readlines()
badlines = open(self.badciffile).readlines()
pfile, ptest = self.pfile, self.ptest
stru_check = pfile.parseFile(self.goodciffile)
stru = ptest.parseLines(goodlines)
self.assertEqual(str(stru_check), str(stru))
self.assertEqual(str(stru_check.lattice), str(stru.lattice))
self.assertEqual(pfile.spacegroup.short_name,
ptest.spacegroup.short_name)
ptest2 = P_cif()
self.assertRaises(StructureFormatError, ptest2.parseLines, badlines)
return
def test_parse(self):
"""check P_cif.parse()
"""
sgood = open(self.goodciffile).read()
sbad = open(self.badciffile).read()
pfile, ptest = self.pfile, self.ptest
stru_check = pfile.parseFile(self.goodciffile)
stru = ptest.parse(sgood)
self.assertEqual(str(stru_check), str(stru))
self.assertEqual(str(stru_check.lattice), str(stru.lattice))
self.assertEqual(pfile.spacegroup.short_name,
ptest.spacegroup.short_name)
ptestb = P_cif()
self.assertRaises(StructureFormatError, ptestb.parse, sbad)
return
def setUp(self):
self.ptest = P_cif()
self.pfile = P_cif()
return
