def test_read_rawxyz_bad(self):
"""check exceptions when reading unsupported xy file"""
stru = self.stru
self.assertRaises(StructureFormatError, stru.read,
datafile('hexagon-raw-bad.xyz'), self.format)
self.assertRaises(StructureFormatError, stru.read,
datafile('hexagon-raw.xy'), self.format)
def test_read_xyz_bad(self):
"""check exceptions when reading invalid xyz file"""
stru = self.stru
self.assertRaises(StructureFormatError, stru.read, datafile("bucky-bad1.xyz"), self.format)
self.assertRaises(StructureFormatError, stru.read, datafile("bucky-bad2.xyz"), self.format)
self.assertRaises(StructureFormatError, stru.read, datafile("bucky-plain.xyz"), self.format)
self.assertRaises(StructureFormatError, stru.read, datafile("hexagon-raw.xy"), self.format)
def test_read_rawxyz_bad(self):
"""check exceptions when reading unsupported xy file"""
stru = self.stru
self.assertRaises(StructureFormatError, stru.read,
datafile('hexagon-raw-bad.xyz'), self.format)
self.assertRaises(StructureFormatError, stru.read,
datafile('hexagon-raw.xy'), self.format)
def test_read_pdffit_bad(self):
"""check exceptions when reading invalid pdffit file"""
stru = self.stru
self.assertRaises(StructureFormatError, stru.read,
datafile('Ni-bad.stru'), self.format)
self.assertRaises(StructureFormatError, stru.read,
datafile('bucky.xyz'), self.format)
return
def test_read_pdffit_bad(self):
"""check exceptions when reading invalid pdffit file"""
stru = self.stru
self.assertRaises(StructureFormatError, stru.read,
datafile('Ni-bad.stru'), self.format)
self.assertRaises(StructureFormatError, stru.read,
datafile('bucky.xyz'), self.format)
return
def test_read_rawxyz(self):
"""check reading of raw xyz file"""
stru = self.stru
stru.read(datafile('bucky-raw.xyz'), self.format)
s_els = [a.element for a in stru]
self.assertEqual(stru.title, 'bucky-raw')
self.assertEqual(s_els, 60*[''])
stru.read(datafile('hexagon-raw.xyz'), self.format)
zs = [a.xyz[-1] for a in stru]
self.assertEqual(zs, 6*[0.0])
def test_read_rawxyz(self):
"""check reading of raw xyz file"""
stru = self.stru
stru.read(datafile('bucky-raw.xyz'), self.format)
s_els = [a.element for a in stru]
self.assertEqual(stru.title, 'bucky-raw')
self.assertEqual(s_els, 60 * [''])
stru.read(datafile('hexagon-raw.xyz'), self.format)
zs = [a.xyz[-1] for a in stru]
self.assertEqual(zs, 6 * [0.0])
def test_read_xyz_bad(self):
"""check exceptions when reading invalid xyz file"""
stru = self.stru
self.assertRaises(StructureFormatError, stru.read,
datafile('bucky-bad1.xyz'), self.format)
self.assertRaises(StructureFormatError, stru.read,
datafile('bucky-bad2.xyz'), self.format)
self.assertRaises(StructureFormatError, stru.read,
datafile('bucky-plain.xyz'), self.format)
self.assertRaises(StructureFormatError, stru.read,
datafile('hexagon-raw.xy'), self.format)
def test_writeStr_pdffit(self):
"""check writing of normal xyz file"""
stru = self.stru
stru.read(datafile('Ni.stru'), self.format)
f_s = open(datafile('Ni.stru')).read()
f_s = re.sub('[ \t]+', ' ', f_s)
f_s = re.sub('[ \t]+\n', '\n', f_s)
s_s = stru.writeStr(self.format)
s_s = re.sub('[ \t]+', ' ', s_s)
self.assertEqual(f_s, s_s)
return
def test_writeStr_pdffit(self):
"""check writing of normal xyz file"""
stru = self.stru
stru.read(datafile('Ni.stru'), self.format)
f_s = open(datafile('Ni.stru')).read()
f_s = re.sub('[ \t]+', ' ', f_s)
f_s = re.sub('[ \t]+\n', '\n', f_s)
s_s = stru.writeStr(self.format)
s_s = re.sub('[ \t]+', ' ', s_s)
self.assertEqual(f_s, s_s)
return
def test_writeStr_pdffit(self):
"""check writing of normal xyz file"""
stru = self.stru
stru.read(datafile("Ni.stru"), self.format)
f_s = open(datafile("Ni.stru")).read()
f_s = re.sub("[ \t]+", " ", f_s)
f_s = re.sub("[ \t]+\n", "\n", f_s)
s_s = stru.writeStr(self.format)
s_s = re.sub("[ \t]+", " ", s_s)
self.assertEqual(f_s, s_s)
return
def setUp(self):
# load test structures once
if TestSuperCell.stru_cdse is None:
cdsefile = datafile("CdSe_bulk.stru")
TestSuperCell.stru_cdse = Structure(filename=cdsefile)
if TestSuperCell.stru_ni is None:
nifile = datafile("Ni.stru")
TestSuperCell.stru_ni = Structure(filename=nifile)
# bring them to the instance
self.stru_cdse = TestSuperCell.stru_cdse
self.stru_ni = TestSuperCell.stru_ni
return
def test_badspacegroup_cif(self):
"""Test reading of CIF file with unrecognized space group.
"""
ptest = self.ptest
filename = datafile('badspacegroup.cif')
self.assertRaises(StructureFormatError, ptest.parseFile, filename)
return
def test_read_plainxyz(self):
"""check reading of a plain xyz file"""
stru = self.stru
stru.read(datafile("bucky-plain.xyz"), self.format)
s_els = [a.element for a in stru]
self.assertEqual(stru.title, "bucky-plain")
self.assertEqual(s_els, 60 * ["C"])
def test_read_pdffit_Ni(self):
"""check reading of Ni pdffit structure file"""
stru = self.stru
stru.read(datafile('Ni.stru'), self.format)
f_title = "structure Ni FCC"
self.assertEqual(stru.title, f_title)
self.assertEqual(stru.pdffit['spcgr'], 'Fm-3m')
s_lat = [
stru.lattice.a, stru.lattice.b, stru.lattice.c, stru.lattice.alpha,
stru.lattice.beta, stru.lattice.gamma
]
f_lat = [3.52, 3.52, 3.52, 90.0, 90.0, 90.0]
for i in range(len(s_lat)):
self.assertAlmostEqual(s_lat[i], f_lat[i])
self.assertEqual(stru.pdffit['ncell'], [1, 1, 1, 4])
s_els = [a.element for a in stru]
self.assertEqual(s_els, 4 * ['Ni'])
a0 = stru[0]
s_xyz = a0.xyz
f_xyz = [0.0, 0.0, 0.0]
s_o = a0.occupancy
f_o = 1.0
s_U = [a0.U[i][i] for i in range(3)]
f_U = 3 * [0.00126651]
for i in range(3):
self.assertAlmostEqual(s_xyz[i], f_xyz[i])
self.assertAlmostEqual(s_U[i], f_U[i])
self.assertAlmostEqual(s_o, f_o)
def test_rwStr_pdb_CdSe(self):
"""check conversion to PDB file format"""
stru = self.stru
stru.read(datafile('CdSe_bulk.stru'), 'pdffit')
s = stru.writeStr(self.format)
# all lines should be 80 characters long
linelens = [len(l) for l in s.split('\n') if l != ""]
self.assertEqual(linelens, len(linelens) * [80])
# now clean and re-read structure
stru = Structure()
stru.readStr(s, self.format)
s_els = [a.element for a in stru]
f_els = ['Cd', 'Cd', 'Se', 'Se']
self.assertEqual(s_els, f_els)
s_lat = [
stru.lattice.a, stru.lattice.b, stru.lattice.c, stru.lattice.alpha,
stru.lattice.beta, stru.lattice.gamma
]
f_lat = [4.235204, 4.235204, 6.906027, 90.0, 90.0, 120.0]
self.assertListAlmostEqual(s_lat, f_lat)
a0 = stru[0]
s_Uii = [a0.U[i, i] for i in range(3)]
f_Uii = [0.01303035, 0.01303035, 0.01401959]
self.assertListAlmostEqual(s_Uii, f_Uii)
s_sigUii = [a0.sigU[i, i] for i in range(3)]
f_sigUii = [0.00011127, 0.00011127, 0.00019575]
self.assertListAlmostEqual(s_sigUii, f_sigUii)
s_title = stru.title
f_title = "Cell structure file of CdSe #186"
self.assertEqual(s_title, f_title)
def test_goodkwarg(self):
"""check loading of CIF file and passing of parser keyword argument.
"""
f = datafile('graphite.cif')
stru = loadStructure(f, eps=1e-10)
self.assertEqual(8, len(stru))
return
def test_rwStr_pdb_CdSe(self):
"""check conversion to PDB file format"""
stru = self.stru
stru.read(datafile('CdSe_bulk.stru'), 'pdffit')
s = stru.writeStr(self.format)
# all lines should be 80 characters long
linelens = [ len(l) for l in s.split('\n') if l != "" ]
self.assertEqual(linelens, len(linelens)*[80])
# now clean and re-read structure
stru = Structure()
stru.readStr(s, self.format)
s_els = [a.element for a in stru]
f_els = ['Cd', 'Cd', 'Se', 'Se']
self.assertEqual(s_els, f_els)
s_lat = [ stru.lattice.a, stru.lattice.b, stru.lattice.c,
stru.lattice.alpha, stru.lattice.beta, stru.lattice.gamma ]
f_lat = [ 4.235204, 4.235204, 6.906027, 90.0, 90.0, 120.0 ]
self.assertListAlmostEqual(s_lat, f_lat)
a0 = stru[0]
s_Uii = [ a0.U[i,i] for i in range(3) ]
f_Uii = [ 0.01303035, 0.01303035, 0.01401959 ]
self.assertListAlmostEqual(s_Uii, f_Uii)
s_sigUii = [ a0.sigU[i,i] for i in range(3) ]
f_sigUii = [ 0.00011127, 0.00011127, 0.00019575 ]
self.assertListAlmostEqual(s_sigUii, f_sigUii)
s_title = stru.title
f_title = "Cell structure file of CdSe #186"
self.assertEqual(s_title, f_title)
def test_discus(self):
"""check loading of discus file format
"""
f = datafile('Ni-discus.stru')
stru = loadStructure(f)
self.failUnless(type(stru) is PDFFitStructure)
return
def test_read_bratoms_bad(self):
"""check exceptions when reading invalid bratoms file"""
badfiles = [
'LiCl-bad.cif',
'PbTe.cif',
'arginine.pdb',
'ZnSb_RT_Q28X_VM_20_fxiso.rstr',
'Ni-bad.stru',
'Ni-discus.stru',
'Ni.stru',
'BubbleRaftShort.xcfg',
'bucky-bad1.xyz',
'bucky-bad2.xyz',
'bucky-plain-bad.xyz',
'bucky-plain.xyz',
'bucky-raw.xyz',
'bucky.xyz',
'hexagon-raw-bad.xyz',
'hexagon-raw.xyz',
]
for ft in badfiles:
ff = datafile(ft)
self.assertRaises(StructureFormatError,
self.stru.read, ff, format=self.format)
return
def test_read_xyz(self):
"""check reading of normal xyz file"""
stru = self.stru
stru.read(datafile('bucky.xyz'), self.format)
s_els = [a.element for a in stru]
self.assertEqual(stru.title, 'bucky-ball')
self.assertEqual(s_els, 60*['C'])
def test_discus(self):
"""check loading of discus file format
"""
f = datafile('Ni-discus.stru')
stru = loadStructure(f)
self.failUnless(type(stru) is PDFFitStructure)
return
def test_read_pdffit_Ni(self):
"""check reading of Ni pdffit structure file"""
stru = self.stru
stru.read(datafile('Ni.stru'), self.format)
f_title = "structure Ni FCC"
self.assertEqual(stru.title, f_title)
self.assertEqual(stru.pdffit['spcgr'], 'Fm-3m')
s_lat = [ stru.lattice.a, stru.lattice.b, stru.lattice.c,
stru.lattice.alpha, stru.lattice.beta, stru.lattice.gamma ]
f_lat = [3.52, 3.52, 3.52, 90.0, 90.0, 90.0]
for i in range(len(s_lat)):
self.assertAlmostEqual(s_lat[i], f_lat[i])
self.assertEqual(stru.pdffit['ncell'], [1,1,1,4])
s_els = [a.element for a in stru]
self.assertEqual(s_els, 4*['Ni'])
a0 = stru[0]
s_xyz = a0.xyz
f_xyz = [0.0, 0.0, 0.0];
s_o = a0.occupancy
f_o = 1.0
s_U = [ a0.U[i][i] for i in range(3) ]
f_U = 3*[0.00126651]
for i in range(3):
self.assertAlmostEqual(s_xyz[i], f_xyz[i])
self.assertAlmostEqual(s_U[i], f_U[i])
self.assertAlmostEqual(s_o, f_o)
def test_read_pdffit_Ni_prim123(self):
"""check reading of Ni_prim supercell 1x2x3"""
stru = self.stru
stru.read(datafile('Ni_prim123.stru'), self.format)
s_lat = [
stru.lattice.a, stru.lattice.b, stru.lattice.c, stru.lattice.alpha,
stru.lattice.beta, stru.lattice.gamma
]
f_lat = [2.489016, 2 * 2.489016, 3 * 2.489016, 60.0, 60.0, 60.0]
for i in range(len(s_lat)):
self.assertAlmostEqual(s_lat[i], f_lat[i])
s_els = [a.element for a in stru]
self.assertEqual(s_els, 6 * ['Ni'])
a5 = stru[5]
s_xyz = a5.xyz
f_xyz = [0.0, 1.0 / 2.0, 2.0 / 3.0]
for i in range(3):
self.assertAlmostEqual(s_xyz[i], f_xyz[i])
s_o = a5.occupancy
f_o = 1.0
self.assertAlmostEqual(s_o, f_o)
s_U = [
a5.U[ij[0], ij[1]]
for ij in [(0, 0), (1, 1), (2, 2), (0, 1), (0, 2), (1, 2)]
]
f_U = 3 * [0.00126651] + 3 * [-0.00042217]
for i in range(len(s_U)):
self.assertAlmostEqual(s_U[i], f_U[i])
return
def test_goodkwarg(self):
"""check loading of CIF file and passing of parser keyword argument.
"""
f = datafile('graphite.cif')
stru = loadStructure(f, eps=1e-10)
self.assertEqual(8, len(stru))
return
def test_read_xyz(self):
"""check reading of normal xyz file"""
stru = self.stru
stru.read(datafile('bucky.xyz'), self.format)
s_els = [a.element for a in stru]
self.assertEqual(stru.title, 'bucky-ball')
self.assertEqual(s_els, 60 * ['C'])
def test_read_bratoms_bad(self):
"""check exceptions when reading invalid bratoms file"""
badfiles = [
'LiCl-bad.cif',
'PbTe.cif',
'arginine.pdb',
'ZnSb_RT_Q28X_VM_20_fxiso.rstr',
'Ni-bad.stru',
'Ni-discus.stru',
'Ni.stru',
'BubbleRaftShort.xcfg',
'bucky-bad1.xyz',
'bucky-bad2.xyz',
'bucky-plain-bad.xyz',
'bucky-plain.xyz',
'bucky-raw.xyz',
'bucky.xyz',
'hexagon-raw-bad.xyz',
'hexagon-raw.xyz',
]
for ft in badfiles:
ff = datafile(ft)
self.assertRaises(StructureFormatError,
self.stru.read,
ff,
format=self.format)
return
def test_read_pdffit_Ni_prim123(self):
"""check reading of Ni_prim supercell 1x2x3"""
stru = self.stru
stru.read(datafile('Ni_prim123.stru'), self.format)
s_lat = [ stru.lattice.a, stru.lattice.b, stru.lattice.c,
stru.lattice.alpha, stru.lattice.beta, stru.lattice.gamma ]
f_lat = [2.489016, 2*2.489016, 3*2.489016, 60.0, 60.0, 60.0]
for i in range(len(s_lat)):
self.assertAlmostEqual(s_lat[i], f_lat[i])
s_els = [a.element for a in stru]
self.assertEqual(s_els, 6*['Ni'])
a5 = stru[5]
s_xyz = a5.xyz
f_xyz = [0.0, 1.0/2.0, 2.0/3.0];
for i in range(3):
self.assertAlmostEqual(s_xyz[i], f_xyz[i])
s_o = a5.occupancy
f_o = 1.0
self.assertAlmostEqual(s_o, f_o)
s_U = [ a5.U[ij[0],ij[1]]
for ij in [(0,0), (1,1), (2,2), (0,1), (0,2), (1,2)] ]
f_U = 3*[0.00126651] + 3*[-0.00042217]
for i in range(len(s_U)):
self.assertAlmostEqual(s_U[i], f_U[i])
return
def test_cif(self):
"""check loading of CIF file format
"""
f = datafile('PbTe.cif')
stru = loadStructure(f)
self.assertTrue(isinstance(stru, Structure))
self.assertFalse(isinstance(stru, PDFFitStructure))
return
def test_xcfg(self):
"""check loading of atomeye xcfg format
"""
f = datafile('BubbleRaftShort.xcfg')
stru = loadStructure(f)
self.failUnless(type(stru) is Structure)
self.assertRaises(StructureFormatError, loadStructure, f, 'xyz')
return
def test_cif(self):
"""check loading of CIF file format
"""
f = datafile('PbTe.cif')
stru = loadStructure(f)
self.assertTrue(isinstance(stru, Structure))
self.assertFalse(isinstance(stru, PDFFitStructure))
return
def test_cif(self):
"""check loading of CIF file format
"""
f = datafile('PbTe.cif')
stru = loadStructure(f)
self.failUnless(isinstance(stru, Structure))
self.failIf(isinstance(stru, PDFFitStructure))
return
def test_cif(self):
"""check loading of CIF file format
"""
f = datafile('PbTe.cif')
stru = loadStructure(f)
self.failUnless(isinstance(stru, Structure))
self.failIf(isinstance(stru, PDFFitStructure))
return
def test_xcfg(self):
"""check loading of atomeye xcfg format
"""
f = datafile('BubbleRaftShort.xcfg')
stru = loadStructure(f)
self.failUnless(type(stru) is Structure)
self.assertRaises(StructureFormatError,
loadStructure, f, 'xyz')
return
def test_huge_occupancy(self):
"""check structure with huge occupancy can be read.
"""
self.stru.read(datafile('Ni.stru'), self.format)
self.stru[0].occupancy = 16e16
s_s = self.stru.writeStr(self.format)
stru1 = Structure()
stru1.readStr(s_s, self.format)
self.assertEqual(16e16, stru1[0].occupancy)
return
def test_nosites_cif(self):
"""Test reading of CIF file with no valid sites.
"""
ptest = self.ptest
stru = ptest.parseFile(datafile('nosites.cif'))
self.assertEqual(0, len(stru))
self.assertEqual(10.413, stru.lattice.a)
self.assertEqual(10.413, stru.lattice.b)
self.assertEqual(10.413, stru.lattice.c)
return
def test_huge_occupancy(self):
"""check structure with huge occupancy can be read.
"""
self.stru.read(datafile('Ni.stru'), self.format)
self.stru[0].occupancy = 16e16
s_s = self.stru.writeStr(self.format)
stru1 = Structure()
stru1.readStr(s_s, self.format)
self.assertEqual(16e16, stru1[0].occupancy)
return
def test_stepcut_parsing(self):
"""check parsing of stepcut record from a file.
"""
stru = self.stru
stru.read(datafile("Ni.stru"), self.format)
self.assertEqual(0, stru.pdffit["stepcut"])
snoshape = stru.writeStr(format=self.format)
self.failUnless(not re.search("(?m)^shape", snoshape))
# produce a string with non-zero stepcut
stru.pdffit["stepcut"] = 13
s13 = stru.writeStr(format=self.format)
self.failUnless(re.search("(?m)^shape +stepcut, ", s13))
stru13 = Structure()
stru13.readStr(s13)
self.assertEqual(13, stru13.pdffit["stepcut"])
ni_lines = open(datafile("Ni.stru")).readlines()
ni_lines.insert(3, "shape invalid, 7\n")
sbad = "".join(ni_lines)
self.assertRaises(StructureFormatError, self.stru.readStr, sbad, format=self.format)
return
def test_spdiameter_parsing(self):
"""check parsing of spdiameter record from a file.
"""
stru = self.stru
stru.read(datafile('Ni.stru'), self.format)
self.assertEqual(0, stru.pdffit['spdiameter'])
snoshape = stru.writeStr(format=self.format)
self.failUnless(not re.search('(?m)^shape', snoshape))
# produce a string with non-zero spdiameter
stru.pdffit['spdiameter'] = 13
s13 = stru.writeStr(format=self.format)
self.failUnless(re.search('(?m)^shape +sphere, ', s13))
stru13 = Structure()
stru13.readStr(s13)
self.assertEqual(13, stru13.pdffit['spdiameter'])
ni_lines = open(datafile('Ni.stru')).readlines()
ni_lines.insert(3, 'shape invalid, 7\n')
sbad = ''.join(ni_lines)
self.assertRaises(StructureFormatError, self.stru.readStr,
sbad, format=self.format)
return
def test_stepcut_parsing(self):
"""check parsing of stepcut record from a file.
"""
stru = self.stru
stru.read(datafile('Ni-discus.stru'), self.format)
self.assertEqual(0, stru.pdffit['stepcut'])
snoshape = stru.writeStr(format=self.format)
self.assertTrue(not re.search('(?m)^shape', snoshape))
# produce a string with non-zero stepcut
stru.pdffit['stepcut'] = 13
s13 = stru.writeStr(format=self.format)
self.assertTrue(re.search('(?m)^shape +stepcut, ', s13))
stru13 = Structure()
stru13.readStr(s13)
self.assertEqual(13, stru13.pdffit['stepcut'])
ni_lines = open(datafile('Ni.stru')).readlines()
ni_lines.insert(3, 'shape invalid, 7\n')
sbad = ''.join(ni_lines)
self.assertRaises(StructureFormatError, self.stru.readStr,
sbad, format=self.format)
return
def test_read_xcfg(self):
"""check reading of BubbleRaft XCFG file"""
stru = self.stru
stru.read(datafile('BubbleRaftShort.xcfg'), self.format)
f_els = 500* [ "Ar" ]
s_els = [a.element for a in stru]
self.assertEqual(s_els, f_els)
self.assertAlmostEqual(stru.distance(82, 357), 47.5627, 3)
s_lat = [ stru.lattice.a, stru.lattice.b, stru.lattice.c,
stru.lattice.alpha, stru.lattice.beta, stru.lattice.gamma ]
f_lat = [127.5, 119.5, 3.0, 90.0, 90.0, 90.0]
self.assertListAlmostEqual(s_lat, f_lat)
def test_read_xcfg(self):
"""check reading of BubbleRaft XCFG file"""
stru = self.stru
stru.read(datafile('BubbleRaftShort.xcfg'), self.format)
f_els = 500 * ["Ar"]
s_els = [a.element for a in stru]
self.assertEqual(s_els, f_els)
self.assertAlmostEqual(stru.distance(82, 357), 47.5627, 3)
s_lat = [
stru.lattice.a, stru.lattice.b, stru.lattice.c, stru.lattice.alpha,
stru.lattice.beta, stru.lattice.gamma
]
f_lat = [127.5, 119.5, 3.0, 90.0, 90.0, 90.0]
self.assertListAlmostEqual(s_lat, f_lat)
def test_ignored_lines(self):
"""check skipping of ignored lines in the header
"""
r1 = "ignored record 1"
r2 = "ignored record 2"
ni_lines = open(datafile("Ni.stru")).readlines()
ni_lines.insert(2, r1 + "\n")
ni_lines.insert(4, r2 + "\n")
s_s1 = "".join(ni_lines)
p = self.stru.readStr(s_s1, self.format)
self.assertEqual([r1, r2], p.ignored_lines)
ni_lines.insert(-3, r1 + "\n")
s_s2 = "".join(ni_lines)
self.assertRaises(StructureFormatError, self.stru.readStr, s_s2, self.format)
return
def test_read_pdb_arginine(self):
"""check reading of arginine PDB file"""
stru = self.stru
stru.read(datafile('arginine.pdb'), self.format)
f_els = [ "N", "C", "C", "O", "C", "C", "C", "N", "C", "N", "N", "H",
"H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H",
"O", "H" ]
s_els = [a.element for a in stru]
self.assertEqual(s_els, f_els)
s_lat = [ stru.lattice.a, stru.lattice.b, stru.lattice.c,
stru.lattice.alpha, stru.lattice.beta, stru.lattice.gamma ]
f_lat = [1.0, 1.0, 1.0, 90.0, 90.0, 90.0]
self.assertEqual(s_lat, f_lat)
a0 = stru[0]
self.assertListAlmostEqual(a0.xyz, [0.735, 2.219, 1.389])
def test_ignored_lines(self):
"""check skipping of ignored lines in the header
"""
r1 = 'ignored record 1'
r2 = 'ignored record 2'
ni_lines = open(datafile('Ni.stru')).readlines()
ni_lines.insert(2, r1 + '\n')
ni_lines.insert(4, r2 + '\n')
s_s1 = "".join(ni_lines)
p = self.stru.readStr(s_s1, self.format)
self.assertEqual([r1, r2], p.ignored_lines)
ni_lines.insert(-3, r1 + '\n')
s_s2 = "".join(ni_lines)
self.assertRaises(StructureFormatError, self.stru.readStr, s_s2,
self.format)
return
def test_ignored_lines(self):
"""check skipping of ignored lines in the header
"""
r1 = 'ignored record 1\n'
r2 = 'ignored record 2\n'
ni_lines = open(datafile('Ni-discus.stru')).readlines()
ni_lines.insert(2, r1)
ni_lines.insert(4, r2)
s_s1 = "".join(ni_lines)
p = self.stru.readStr(s_s1, self.format)
self.assertEqual([r1.rstrip(), r2.rstrip()], p.ignored_lines)
ni_lines.append(r1)
s_s2 = "".join(ni_lines)
self.assertRaises(StructureFormatError, self.stru.readStr,
s_s2, self.format)
return
def test_ignored_lines(self):
"""check skipping of ignored lines in the header
"""
r1 = 'ignored record 1\n'
r2 = 'ignored record 2\n'
ni_lines = open(datafile('Ni-discus.stru')).readlines()
ni_lines.insert(2, r1)
ni_lines.insert(4, r2)
s_s1 = "".join(ni_lines)
p = self.stru.readStr(s_s1, self.format)
self.assertEqual([r1.rstrip(), r2.rstrip()], p.ignored_lines)
ni_lines.append(r1)
s_s2 = "".join(ni_lines)
self.assertRaises(StructureFormatError, self.stru.readStr,
s_s2, self.format)
return
def test_rwStr_xcfg_CdSe(self):
"""check conversion to XCFG file format"""
stru = self.stru
stru.read(datafile('CdSe_bulk.stru'), 'pdffit')
s = stru.writeStr(self.format)
stru = Structure()
stru.readStr(s, self.format)
s_els = [a.element for a in stru]
f_els = ['Cd', 'Cd', 'Se', 'Se']
self.assertEqual(s_els, f_els)
s_lat = [ stru.lattice.a, stru.lattice.b, stru.lattice.c,
stru.lattice.alpha, stru.lattice.beta, stru.lattice.gamma ]
f_lat = [ 4.235204, 4.235204, 6.906027, 90.0, 90.0, 120.0 ]
self.assertListAlmostEqual(s_lat, f_lat)
a0 = stru[0]
s_Uii = [ a0.U[i,i] for i in range(3) ]
f_Uii = [ 0.01303035, 0.01303035, 0.01401959 ]
self.assertListAlmostEqual(s_Uii, f_Uii)
def test_read_pdffit_ZnSb(self):
"""check reading of ZnSb pdffit structure file"""
stru = self.stru
stru.read(datafile("ZnSb_RT_Q28X_VM_20_fxiso.rstr"), self.format)
f_title = "Cell structure file of Zn4Sb3 #167 interstitial"
self.assertEqual(stru.title, f_title)
self.assertAlmostEqual(stru.pdffit["scale"], 0.826145)
self.assertAlmostEqual(stru.pdffit["delta2"], 4.687951)
self.assertAlmostEqual(stru.pdffit["delta1"], 0.01)
self.assertAlmostEqual(stru.pdffit["sratio"], 1.02)
self.assertAlmostEqual(stru.pdffit["rcut"], 0.03)
self.assertEqual(stru.pdffit["spcgr"], "R-3c")
s_lat = [
stru.lattice.a,
stru.lattice.b,
stru.lattice.c,
stru.lattice.alpha,
stru.lattice.beta,
stru.lattice.gamma,
]
f_lat = [12.309436, 12.309436, 12.392839, 90.0, 90.0, 120.0]
self.assertListAlmostEqual(s_lat, f_lat)
s_dcell = stru.pdffit["dcell"]
f_dcell = [0.000008, 0.000008, 0.000013, 0.0, 0.0, 0.0]
self.assertListAlmostEqual(s_dcell, f_dcell)
self.assertEqual(stru.pdffit["ncell"], [1, 1, 1, 66])
s_els = [a.element for a in stru]
self.assertEqual(s_els, 36 * ["Zn"] + 30 * ["Sb"])
a0 = stru[0]
s_xyz = a0.xyz
f_xyz = [0.09094387, 0.24639539, 0.40080261]
s_o = a0.occupancy
f_o = 0.9
s_sigxyz = a0.sigxyz
f_sigxyz = [0.00000079, 0.00000076, 0.00000064]
s_sigo = a0.sigo
f_sigo = 0.0
s_U = [a0.U[i][i] for i in range(3)]
f_U = 3 * [0.01]
self.assertListAlmostEqual(s_xyz, f_xyz)
self.assertListAlmostEqual(s_sigxyz, f_sigxyz)
self.assertListAlmostEqual(s_U, f_U)
self.assertAlmostEqual(s_o, f_o)
self.assertAlmostEqual(s_sigo, f_sigo)
def test_read_pdb_arginine(self):
"""check reading of arginine PDB file"""
stru = self.stru
stru.read(datafile('arginine.pdb'), self.format)
f_els = [
"N", "C", "C", "O", "C", "C", "C", "N", "C", "N", "N", "H", "H",
"H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "O",
"H"
]
s_els = [a.element for a in stru]
self.assertEqual(s_els, f_els)
s_lat = [
stru.lattice.a, stru.lattice.b, stru.lattice.c, stru.lattice.alpha,
stru.lattice.beta, stru.lattice.gamma
]
f_lat = [1.0, 1.0, 1.0, 90.0, 90.0, 90.0]
self.assertEqual(s_lat, f_lat)
a0 = stru[0]
self.assertListAlmostEqual(a0.xyz, [0.735, 2.219, 1.389])
def test_rwStr_xcfg_CdSe(self):
"""check conversion to XCFG file format"""
stru = self.stru
stru.read(datafile('CdSe_bulk.stru'), 'pdffit')
s = stru.writeStr(self.format)
stru = Structure()
stru.readStr(s, self.format)
s_els = [a.element for a in stru]
f_els = ['Cd', 'Cd', 'Se', 'Se']
self.assertEqual(s_els, f_els)
s_lat = [
stru.lattice.a, stru.lattice.b, stru.lattice.c, stru.lattice.alpha,
stru.lattice.beta, stru.lattice.gamma
]
f_lat = [4.235204, 4.235204, 6.906027, 90.0, 90.0, 120.0]
self.assertListAlmostEqual(s_lat, f_lat)
a0 = stru[0]
s_Uii = [a0.U[i, i] for i in range(3)]
f_Uii = [0.01303035, 0.01303035, 0.01401959]
self.assertListAlmostEqual(s_Uii, f_Uii)
def test_read_discus_Ni(self):
"""check reading of Ni structure in discus format"""
stru = self.stru
stru.read(datafile('Ni-discus.stru'), self.format)
f_title = 'structure Ni FCC'
self.assertEqual(f_title, stru.title)
self.assertEqual('Fm-3m', stru.pdffit['spcgr'])
# cell record
abcABG = (3.52, 3.52, 3.52, 90.0, 90.0, 90.0)
self.assertEqual(abcABG, stru.lattice.abcABG())
# ncell
self.assertEqual([1, 1, 1, 4], stru.pdffit['ncell'])
self.assertEqual(4, len(stru))
# first atom
a0 = stru[0]
self.assertEqual((0.0, 0.0, 0.0), tuple(a0.xyz))
self.failUnless(not a0.anisotropy)
Biso0 = 0.1
self.assertAlmostEqual(Biso0, a0.Bisoequiv, self.places)
return
def test_read_discus_Ni(self):
"""check reading of Ni structure in discus format"""
stru = self.stru
stru.read(datafile('Ni-discus.stru'), self.format)
f_title = 'structure Ni FCC'
self.assertEqual(f_title, stru.title)
self.assertEqual('Fm-3m', stru.pdffit['spcgr'])
# cell record
abcABG = (3.52, 3.52, 3.52, 90.0, 90.0, 90.0)
self.assertEqual(abcABG, stru.lattice.abcABG())
# ncell
self.assertEqual([1, 1, 1, 4], stru.pdffit['ncell'])
self.assertEqual(4, len(stru))
# first atom
a0 = stru[0]
self.assertEqual((0.0, 0.0, 0.0), tuple(a0.xyz))
self.assertTrue(not a0.anisotropy)
Biso0 = 0.1
self.assertAlmostEqual(Biso0, a0.Bisoequiv, self.places)
return
def test_read_pdffit_ZnSb(self):
"""check reading of ZnSb pdffit structure file"""
stru = self.stru
stru.read(datafile('ZnSb_RT_Q28X_VM_20_fxiso.rstr'), self.format)
f_title = "Cell structure file of Zn4Sb3 #167 interstitial"
self.assertEqual(stru.title, f_title)
self.assertAlmostEqual(stru.pdffit['scale'], 0.826145)
self.assertAlmostEqual(stru.pdffit['delta2'], 4.687951)
self.assertAlmostEqual(stru.pdffit['delta1'], 0.01)
self.assertAlmostEqual(stru.pdffit['sratio'], 1.02)
self.assertAlmostEqual(stru.pdffit['rcut'], 0.03)
self.assertEqual(stru.pdffit['spcgr'], 'R-3c')
s_lat = [
stru.lattice.a, stru.lattice.b, stru.lattice.c, stru.lattice.alpha,
stru.lattice.beta, stru.lattice.gamma
]
f_lat = [12.309436, 12.309436, 12.392839, 90.0, 90.0, 120.0]
self.assertListAlmostEqual(s_lat, f_lat)
s_dcell = stru.pdffit['dcell']
f_dcell = [0.000008, 0.000008, 0.000013, 0.0, 0.0, 0.0]
self.assertListAlmostEqual(s_dcell, f_dcell)
self.assertEqual(stru.pdffit['ncell'], [1, 1, 1, 66])
s_els = [a.element for a in stru]
self.assertEqual(s_els, 36 * ['Zn'] + 30 * ['Sb'])
a0 = stru[0]
s_xyz = a0.xyz
f_xyz = [0.09094387, 0.24639539, 0.40080261]
s_o = a0.occupancy
f_o = 0.9
s_sigxyz = a0.sigxyz
f_sigxyz = [0.00000079, 0.00000076, 0.00000064]
s_sigo = a0.sigo
f_sigo = 0.0
s_U = [a0.U[i][i] for i in range(3)]
f_U = 3 * [0.01]
self.assertListAlmostEqual(s_xyz, f_xyz)
self.assertListAlmostEqual(s_sigxyz, f_sigxyz)
self.assertListAlmostEqual(s_U, f_U)
self.assertAlmostEqual(s_o, f_o)
self.assertAlmostEqual(s_sigo, f_sigo)
"""Unit tests for Structure class.
"""
import copy
import unittest
import numpy
from diffpy.Structure.tests.testutils import datafile
from diffpy.Structure import Structure
from diffpy.Structure import Lattice
from diffpy.Structure import Atom
# useful variables
cdsefile = datafile('CdSe_bulk.stru')
teifile = datafile('TeI.cif')
pbtefile = datafile('PbTe.cif')
##############################################################################
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)),
def test_writeStr_cif(self):
"""check conversion to CIF string"""
stru = self.stru
stru.read(datafile('GaAs.inp'), 'bratoms')
s_s = stru.writeStr(self.format)
def test_badkwarg(self):
"""check loading of xyz file format with invalid keyword argument
"""
f = datafile('bucky.xyz')
self.assertRaises(TypeError, loadStructure, f, eps=1e-10)
return
class TestP_cif(unittest.TestCase):
goodciffile = datafile('PbTe.cif')
badciffile = datafile('LiCl-bad.cif')
graphiteciffile = datafile('graphite.cif')
cdsebulkpdffitfile = datafile('CdSe_bulk.stru')
teiciffile = datafile('TeI.cif')
places = 6
def setUp(self):
self.ptest = P_cif()
self.pfile = P_cif()
return
def tearDown(self):
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 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_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__parseCifBlock(self):
# """check P_cif._parseCifBlock()
# """
# return
#
# def test__parse_lattice(self):
# """check P_cif._parse_lattice()
# """
# return
#
# def test__parse_atom_site_label(self):
# """check P_cif._parse_atom_site_label()
# """
# return
#
# def test__parse_atom_site_aniso_label(self):
# """check P_cif._parse_atom_site_aniso_label()
# """
# return
#
# def test__parse_space_group_symop_operation_xyz(self):
# """check P_cif._parse_space_group_symop_operation_xyz()
# """
# return
#
# def test__expandAsymmetricUnit(self):
# """check P_cif._expandAsymmetricUnit()
# """
# return
#
# def test_toLines(self):
# """check P_cif.toLines()
# """
# return
#
# def test_tostring(self):
# """check P_cif.tostring()
# """
# return
def test_write_and_read(self):
"""high-level check of P_cif.tostring()
"""
# high-level check
stru_check = Structure()
stru_check.read(self.cdsebulkpdffitfile)
s_s = stru_check.writeStr('cif')
stru = Structure()
stru.readStr(s_s, 'cif')
self.assertAlmostEqual(4.2352, stru.lattice.a, self.places)
self.assertAlmostEqual(4.2352, stru.lattice.b, self.places)
self.assertAlmostEqual(6.90603, stru.lattice.c, self.places)
self.assertEqual(4, len(stru))
a0 = stru[0]
self.assertEqual('Cd', a0.element)
self.assertListAlmostEqual([0.3334, 0.6667, 0.0], a0.xyz)
self.failUnless(a0.anisotropy)
self.assertAlmostEqual(0.01303, a0.U[0,0])
self.assertAlmostEqual(0.01303, a0.U[1,1])
self.assertAlmostEqual(0.01402, a0.U[2,2])
a3 = stru[3]
self.assertEqual('Se', a3.element)
self.assertListAlmostEqual([0.6666, 0.333300, 0.87667], a3.xyz)
self.assertAlmostEqual(0.015673, a3.U[0,0])
self.assertAlmostEqual(0.015673, a3.U[1,1])
self.assertAlmostEqual(0.046164, a3.U[2,2])
return
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_getParser(self):
"""Test passing of eps keyword argument by getParser function.
"""
pcif = getParser('cif', eps=1e-6)
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 = getParser('cif')
grph2 = pcif2.parseFile(self.graphiteciffile)
self.assertEqual(4, len(grph2))
return
########################################################################
# helpers
########################################################################
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)
return