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))
# 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
