def setUp(self):
from sas.models.BEPolyelectrolyte import BEPolyelectrolyte
self.model= BEPolyelectrolyte()
self.K = 10.0
self.Lb = 6.5
self.h = 11
self.b = 13
self.Cs = 0.1
self.alpha = 0.05
self.C = .7
self.Bkd =0.01
self.model.setParam('K', self.K)
self.model.setParam('Lb', self.Lb)
self.model.setParam('H', self.h)
self.model.setParam('B', self.b)
self.model.setParam('Cs',self.Cs)
self.model.setParam('alpha', self.alpha)
self.model.setParam('C', self.C)
self.model.setParam('background', self.Bkd)
class TestBEPolyelectrolyte(unittest.TestCase):
"""
Unit tests for BEPolyelectrolyte function
F(x) = K*1/(4*pi()*Lb*(alpha)^(2)*(q^(2)+k2)/(1+(r02)^(2))*(q^(2)+k2)\
*(q^(2)-(12*h*C/b^(2)))
The model has Eight parameters:
K = Constrast factor of the polymer
Lb = Bjerrum length
H = virial parameter
B = monomer length
Cs = Concentration of monovalent salt
alpha = ionazation degree
C = polymer molar concentration
bkd = background
"""
def _func(self, K, Lb, H, B, Cs, alpha, C, bkd, r02, k2, x):
return (K /( (4*math.pi *Lb*(alpha**2)*(x**2 +k2)) *( (1 +(r02**2)) \
*((x**2) + k2)*((x**2) -(12 * H * C/(B**2))) )))+ bkd
def setUp(self):
from sas.models.BEPolyelectrolyte import BEPolyelectrolyte
self.model= BEPolyelectrolyte()
self.K = 10.0
self.Lb = 6.5
self.h = 11
self.b = 13
self.Cs = 0.1
self.alpha = 0.05
self.C = .7
self.Bkd =0.01
self.model.setParam('K', self.K)
self.model.setParam('Lb', self.Lb)
self.model.setParam('H', self.h)
self.model.setParam('B', self.b)
self.model.setParam('Cs',self.Cs)
self.model.setParam('alpha', self.alpha)
self.model.setParam('C', self.C)
self.model.setParam('background', self.Bkd)
def _func(self, q):
Ca = self.C *6.022136e-4
Csa = self.Cs * 6.022136e-4
k2= 4*math.pi*self.Lb*(2*self.Cs+self.alpha*Ca)
r02 = 1./self.alpha / Ca**0.5*( self.b / (48*math.pi*self.Lb)**0.5 )
q2 = q**2
Sq = self.K*1./(4*math.pi*self.Lb*self.alpha**2) * (q2 + k2) / (1+(r02**2) * (q2+k2) * (q2- (12*self.h*Ca/self.b**2)) ) + self.Bkd
return Sq
def test1D(self):
q = 0.001
self.assertEqual(self.model.run(q), self._func(q))
self.assertEqual(self.model.runXY(q), self._func(q))
def test2D(self):
#self.assertAlmostEquals(self.model.runXY([1.0,2.0]), self._func(1.0)*self._func(2.0), 8)
self.assertAlmostEquals(self.model.runXY([1.0,2.0]), self._func(math.sqrt(1.0+2.0**2)), 8)
def test2Dphi(self):
x = 1.0
y = 2.0
r = math.sqrt(x**2 + y**2)
phi = math.atan2(y, x)
self.assertAlmostEquals(self.model.run([r, phi]), self._func(r), 8)