本文整理汇总了Python中diffpy.pdffit2.PdfFit类的典型用法代码示例。如果您正苦于以下问题：Python PdfFit类的具体用法？Python PdfFit怎么用？Python PdfFit使用的例子？那么恭喜您, 这里精选的类代码示例或许可以为您提供帮助。
在下文中一共展示了PdfFit类的15个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: pdfrangeExceptions
class pdfrangeExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.iset = 1
self.rmin = 4.0
self.rmax = 10.0
def tearDown(self):
del self.P
def test_ValueError1(self):
"""raise ValueError when iset does not exist"""
self.assertRaises(ValueError, self.P.pdfrange, self.iset, self.rmin,
self.rmax)
def test_ValueError2(self):
"""raise ValueError when rmax < rmin"""
self.P.read_data(datafile("Ni.dat"), 'X', 25.0, 0.5)
self.assertRaises(ValueError, self.P.pdfrange, self.iset, self.rmax,
self.rmin)
def test_ValueError3(self):
"""raise ValueError when range outside of data"""
self.P.read_data(datafile("Ni.dat"), 'X', 25.0, 0.5)
self.assertRaises(ValueError, self.P.pdfrange, self.iset, -self.rmin,
self.rmax)示例2: load_ipython_extension
def load_ipython_extension(ipython):
from diffpy.pdffit2 import PdfFit
pf = PdfFit()
pdf = EasyPDFPlotting(pf)
print(' Type help(pdffit) or help(topic) for information.')
print
ns = dict(pdffit=PdfFit, pdf=pdf)
pf._exportAll(ns)
ipython.user_ns.update(ns)
return示例3: calcExceptions
class calcExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.P.read_struct(datafile("Ni.stru"))
def tearDown(self):
del self.P
def test_unassignedError(self):
"""raise pdffit2.unassignedError when no space has been allocated"""
self.assertRaises(pdffit2.unassignedError, self.P.calc)示例4: setdataExceptions
class setdataExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
def tearDown(self):
del self.P
def test_unassignedError(self):
"""raise pdffit2.unassignedError when data set does not exist"""
self.P.read_struct(datafile("Ni.stru"))
self.P.read_data(datafile("Ni.dat"), 'X', 25.0, 0.0)
self.assertRaises(pdffit2.unassignedError, self.P.setdata, 2)示例5: bangExceptions
class bangExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.a1 = 1
self.a2 = 2
self.a3 = 3
def tearDown(self):
del self.P
def test_unassignedError(self):
"""raise pdffit2.unassignedError when phase does not exist"""
self.assertRaises(pdffit2.unassignedError, self.P.bang, self.a1,
self.a2, self.a3)
def test_ValueError1(self):
"""raise ValueError when selected atom(s) does not exist"""
self.P.read_struct(datafile('Ni.stru'))
self.P.read_data(datafile("Ni.dat"), 'X', 25.0, 0.0)
self.assertRaises(ValueError, self.P.bang, 0,
self.a2, self.a3)
def test_ValueError2(self):
"""raise ValueError when selected atom(s) does not exist"""
self.P.read_struct(datafile('Ni.stru'))
self.assertRaises(ValueError, self.P.bang, self.a1,
-1, self.a3)
def test_ValueError3(self):
"""raise ValueError when selected atom(s) does not exist"""
self.P.read_struct(datafile('Ni.stru'))
self.assertRaises(ValueError, self.P.bang, self.a1,
self.a2, 6)示例6: setUp
def setUp(self):
self.P = PdfFit()
self.qmax = 25
self.qdamp = 0.5
self.rmin = 4.0
self.rmax = 10.0
self.bin = 100示例7: setUp
def setUp(self):
self.P = PdfFit()
self.P.read_struct(datafile('Ni.stru'))
self.P.read_struct(datafile('PbScW25TiO3.stru'))
self.P.alloc('X', 0.0, 0.05, 0.1, 10, 200)
self.P.alloc('N', 0.0, 0.05, 0.1, 10, 200)
return示例8: getparExceptions
class getparExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
def tearDown(self):
del self.P
def test_unassignedError1(self):
"""raise pdffit2.unassignedError when parameter does not exist"""
self.assertRaises(pdffit2.unassignedError, self.P.getpar, 1)
def test_unassignedError2(self):
"""raise pdffit2.unassignedError when parameter does not exist"""
self.P.read_struct(datafile("Ni.stru"))
self.P.constrain(self.P.lat(1), 2)
self.assertRaises(pdffit2.unassignedError, self.P.getpar, 1)示例9: getvarExceptions
class getvarExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
def tearDown(self):
del self.P
def test_unassignedError(self):
"""raise pdffit2.unassignedError when variable is undefined"""
self.assertRaises(pdffit2.unassignedError, self.P.getvar,
self.P.pscale())
def test_ValueError(self):
"""raise ValueError when a variable index does not exist"""
self.P.read_struct(datafile("Ni.stru"))
self.assertRaises(ValueError, self.P.getvar, self.P.lat(7))示例10: pdeselExceptions
class pdeselExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.ip = 1
def tearDown(self):
del self.P
def test_unassignedError1(self):
"""raise pdffit2.unassignedError when phase does not exist"""
self.assertRaises(pdffit2.unassignedError, self.P.pdesel, self.ip)
def test_unassignedError2(self):
"""raise pdffit2.unassignedError when phase does not exist"""
self.P.read_struct(datafile("Ni.stru"))
self.assertRaises(pdffit2.unassignedError, self.P.pdesel, self.ip)示例11: save_structExceptions
class save_structExceptions(unittest.TestCase):
#Same code as show_struct
def setUp(self):
self.P = PdfFit()
self.strufile = "temp.stru"
def tearDown(self):
del self.P
def test_IOError(self):
"""raise IOError when structure cannot be saved"""
self.P.read_struct(datafile("Ni.stru"))
self.assertRaises(IOError, self.P.save_struct, 1,
"nodir183160/"+self.strufile)
def test_unassignedError(self):
"""raise pdffit2.unassignedError when structure is undefined"""
self.assertRaises(pdffit2.unassignedError, self.P.save_struct, 1,
self.strufile)示例12: selectNoneExceptions
class selectNoneExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.iset = 1
self.i = 1
def tearDown(self):
del self.P
def test_unassignedError1(self):
"""raise pdffit2.unassignedError when set does not exist"""
self.assertRaises(pdffit2.unassignedError, self.P.selectNone,
self.iset, 'i')
def test_unassignedError2(self):
"""raise pdffit2.unassignedError when set does not exist"""
self.P.read_struct(datafile("Ni.stru"))
# fail when there is no dataset
self.assertRaises(pdffit2.unassignedError, self.P.selectNone,
self.iset, 'i')
# pass with dataset
self.P.read_data(datafile("Ni.dat"), 'X', 25.0, 0.0)
self.P.selectNone(self.iset, 'i')
self.P.selectNone(self.iset, 'j')
# fail for phase 2
self.assertRaises(pdffit2.unassignedError, self.P.selectNone, 2, 'i')
self.assertRaises(pdffit2.unassignedError, self.P.selectNone, 2, 'j')示例13: blenExceptions
class blenExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.a1 = 1
self.a2 = 2
def tearDown(self):
del self.P
def test_unassignedError(self):
"""raise pdffit2.unassignedError when no data exists"""
self.assertRaises(pdffit2.unassignedError, self.P.blen, self.a1,
self.a2)
def test_ValueError1(self):
"""raise ValueError when selected atom(s) does not exist"""
self.P.read_struct(datafile('Ni.stru'))
self.assertRaises(ValueError, self.P.blen, 0, self.a2)
def test_ValueError2(self):
"""raise ValueError when selected atom(s) does not exist"""
self.P.read_struct(datafile('Ni.stru'))
self.assertRaises(ValueError, self.P.blen, self.a1, 6)
def test_ValueError3(self):
"""raise ValueError when selected atom(s) does not exist"""
self.P.read_struct(datafile('Ni.stru'))
self.assertRaises(ValueError, self.P.blen, 0, 6)示例14: save_difExceptions
class save_difExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.strufile = "temp.dif"
def tearDown(self):
del self.P
def test_IOError(self):
"""raise IOError when dif cannot be saved"""
self.P.read_struct(datafile("Ni.stru"))
self.P.alloc('X', 30.0, 0.05, 2, 10, 100)
self.P.calc()
self.P.read_data(datafile("Ni.dat"), 'X', 25.0, 0.5)
self.assertRaises(IOError, self.P.save_dif, 1,
"nodir183160/"+self.strufile)
def test_unassignedError(self):
"""raise pdffit2.unassignedError when structure is undefined"""
self.assertRaises(pdffit2.unassignedError, self.P.save_dif, 1,
self.strufile)示例15: TestPhaseFractions
class TestPhaseFractions(unittest.TestCase):
places = 4
def setUp(self):
self.P = PdfFit()
self.P.read_struct(datafile('Ni.stru'))
self.P.read_struct(datafile('PbScW25TiO3.stru'))
self.P.alloc('X', 0.0, 0.05, 0.1, 10, 200)
self.P.alloc('N', 0.0, 0.05, 0.1, 10, 200)
return
def tearDown(self):
del self.P
return
def test_xray_fractions(self):
"""test_xray_fractions -- check phase fractions in x-ray dataset.
"""
self.P.setdata(1)
ph = self.P.phase_fractions()
bb1 = 28**2
bb2 = ((8*82 + 24*8 + 4*21 + 2*74 + 2*22) / 40.0)**2
self.assertAlmostEqual(1.0, sum(ph['atom']), self.places)
self.assertAlmostEqual(1.0, sum(ph['cell']), self.places)
self.assertAlmostEqual(1.0, sum(ph['mass']), self.places)
self.assertAlmostEqual(bb2/bb1,
ph['atom'][0]/ph['atom'][1], self.places)
self.assertAlmostEqual(bb2/bb1 * 40.0/4.0,
ph['cell'][0]/ph['cell'][1], self.places)
mavg1 = 58.69
mavg2 = (8*207.19 + 24*15.994 + 4*44.956 + 2*183.85 + 2*47.90)/40.0
self.assertAlmostEqual(bb2/bb1 * mavg1/mavg2,
ph['mass'][0]/ph['mass'][1], self.places)
self.assertEqual(0.0, sum(ph['stdatom']))
self.assertEqual(0.0, sum(ph['stdcell']))
self.assertEqual(0.0, sum(ph['stdmass']))
self.P.setphase(1)
self.P.setvar('pscale', 2.0)
ph2 = self.P.phase_fractions()
self.assertAlmostEqual(1.0, sum(ph2['atom']), self.places)
self.assertAlmostEqual(1.0, sum(ph2['cell']), self.places)
self.assertAlmostEqual(1.0, sum(ph2['mass']), self.places)
self.assertAlmostEqual(2.0, ph2['atom'][0]/ph2['atom'][1] /
(ph['atom'][0]/ph['atom'][1]), self.places)
self.assertAlmostEqual(2.0, ph2['cell'][0]/ph2['cell'][1] /
(ph['cell'][0]/ph['cell'][1]), self.places)
self.assertAlmostEqual(2.0, ph2['mass'][0]/ph2['mass'][1] /
(ph['mass'][0]/ph['mass'][1]), self.places)
return
def test_neutron_fractions(self):
"""test_neutron_fractions -- check phase fractions in neutron dataset.
"""
self.P.setdata(2)
ph = self.P.phase_fractions()
bb1 = 10.31**2
bPb = 9.4012
bO = 5.8054
bSc = 12.11
bW = 4.75518
bTi = -3.37013
bb2 = ((8*bPb + 24*bO + 4*bSc + 2*bW + 2*bTi) / 40.0)**2
self.assertAlmostEqual(1.0, sum(ph['atom']), self.places)
self.assertAlmostEqual(1.0, sum(ph['cell']), self.places)
self.assertAlmostEqual(1.0, sum(ph['mass']), self.places)
self.assertAlmostEqual(bb2/bb1,
ph['atom'][0]/ph['atom'][1], self.places)
self.assertAlmostEqual(bb2/bb1 * 40.0/4.0,
ph['cell'][0]/ph['cell'][1], self.places)
mavg1 = 58.69
mavg2 = (8*207.19 + 24*15.994 + 4*44.956 + 2*183.85 + 2*47.90)/40.0
self.assertAlmostEqual(bb2/bb1 * mavg1/mavg2,
ph['mass'][0]/ph['mass'][1], self.places)
self.assertEqual(0.0, sum(ph['stdatom']))
self.assertEqual(0.0, sum(ph['stdcell']))
self.assertEqual(0.0, sum(ph['stdmass']))
self.P.setphase(1)
self.P.setvar('pscale', 2.0)
ph2 = self.P.phase_fractions()
self.assertAlmostEqual(1.0, sum(ph2['atom']), self.places)
self.assertAlmostEqual(1.0, sum(ph2['cell']), self.places)
self.assertAlmostEqual(1.0, sum(ph2['mass']), self.places)
self.assertAlmostEqual(2.0, ph2['atom'][0]/ph2['atom'][1] /
(ph['atom'][0]/ph['atom'][1]), self.places)
self.assertAlmostEqual(2.0, ph2['cell'][0]/ph2['cell'][1] /
(ph['cell'][0]/ph['cell'][1]), self.places)
self.assertAlmostEqual(2.0, ph2['mass'][0]/ph2['mass'][1] /
(ph['mass'][0]/ph['mass'][1]), self.places)
return