class setvarExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.val = 3.0
def tearDown(self):
del self.P
def test_unassignedError(self):
"""raise pdffit2.unassignedError when variable is undefined"""
self.assertRaises(pdffit2.unassignedError, self.P.setvar, self.P.lat(1),
self.val)
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.setvar, self.P.lat(7),
self.val)
class setvarExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.val = 3.0
def tearDown(self):
del self.P
def test_unassignedError(self):
"""raise pdffit2.unassignedError when variable is undefined"""
self.assertRaises(pdffit2.unassignedError, self.P.setvar, self.P.lat(1),
self.val)
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.setvar, self.P.lat(7),
self.val)
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)
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)
class save_resExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.resfile = "temp.res"
def tearDown(self):
del self.P
def test_IOError(self):
"""raise IOError when residual file cannot be saved"""
self.P.read_struct(datafile("Ni.stru"))
self.P.read_data(datafile("Ni.dat"), 'X', 30.0, 0.0)
self.P.constrain(self.P.lat(1), 1)
self.P.setpar(1, 3.0)
self.P.pdfrange(1,2.0,10.0)
self.P.refine_step()
self.assertRaises(IOError, self.P.save_res,
"nodir183160/"+self.resfile)
def test_unassignedError(self):
"""raise pdffit2.unassignedError when structure is undefined"""
self.assertRaises(pdffit2.unassignedError, self.P.save_res,
self.resfile)
class save_resExceptions(unittest.TestCase):
def setUp(self):
self.P = PdfFit()
self.resfile = "temp.res"
def tearDown(self):
del self.P
def test_IOError(self):
"""raise IOError when residual file cannot be saved"""
self.P.read_struct(datafile("Ni.stru"))
self.P.read_data(datafile("Ni.dat"), 'X', 30.0, 0.0)
self.P.constrain(self.P.lat(1), 1)
self.P.setpar(1, 3.0)
self.P.pdfrange(1,2.0,10.0)
self.P.refine_step()
self.assertRaises(IOError, self.P.save_res,
"nodir183160/"+self.resfile)
def test_unassignedError(self):
"""raise pdffit2.unassignedError when structure is undefined"""
self.assertRaises(pdffit2.unassignedError, self.P.save_res,
self.resfile)
# Load data ------------------------------------------------------------------
# Load experimental x-ray PDF data
qmax = 30.0 # Q-cutoff used in PDF calculation in 1/A
qdamp = 0.01 # instrument Q-resolution factor, responsible for PDF decay
pf.read_data('Ni-xray.gr', 'X', qmax, qdamp)
# Load nickel structure, must be in PDFFIT or DISCUS format
pf.read_struct('Ni.stru')
# Configure Refinement -------------------------------------------------------
# Refine lattice parameters a, b, c.
# Make them all equal to parameter @1.
pf.constrain(pf.lat(1), "@1")
pf.constrain(pf.lat(2), "@1")
pf.constrain(pf.lat(3), "@1")
# set initial value of parameter @1
pf.setpar(1, pf.lat(1))
# Refine phase scale factor. Right side can have formulas.
pf.constrain('pscale', '@20 * 2')
pf.setpar(20, pf.getvar(pf.pscale) / 2.0)
# Refine PDF damping due to instrument Q-resolution.
# Left side can be also passed as a reference to PdfFit object
pf.constrain(pf.qdamp, '@21')
pf.setpar(21, 0.03)
# Refine sharpening factor for correlated motion of close atoms.
# Load data ------------------------------------------------------------------
# Load experimental x-ray PDF data
qmax = 30.0 # Q-cutoff used in PDF calculation in 1/A
qdamp = 0.01 # instrument Q-resolution factor, responsible for PDF decay
pf.read_data('Ni-xray.gr', 'X', qmax, qdamp)
# Load nickel structure, must be in PDFFIT or DISCUS format
pf.read_struct('Ni.stru')
# Configure Refinement -------------------------------------------------------
# Refine lattice parameters a, b, c.
# Make them all equal to parameter @1.
pf.constrain(pf.lat(1), "@1")
pf.constrain(pf.lat(2), "@1")
pf.constrain(pf.lat(3), "@1")
# set initial value of parameter @1
pf.setpar(1, pf.lat(1))
# Refine phase scale factor. Right side can have formulas.
pf.constrain('pscale', '@20 * 2')
pf.setpar(20, pf.getvar(pf.pscale) / 2.0)
# Refine PDF damping due to instrument Q-resolution.
# Left side can be also passed as a reference to PdfFit object
pf.constrain(pf.qdamp, '@21')
pf.setpar(21, 0.03)
# Refine sharpening factor for correlated motion of close atoms.
