def test__getDoubleAttr(self):
"""check Attributes._getDoubleAttr()
"""
pdfc = PDFCalculator()
pdfc.foo = 11
self.assertRaises(AttributeError, pdfc._getDoubleAttr, 'foo')
pdfc._registerDoubleAttribute('foo')
self.assertEqual(11, pdfc._getDoubleAttr('foo'))
pdfc.rmax = 22
self.assertEqual(22, pdfc._getDoubleAttr('rmax'))
setattr(pdfc, 'rmax', 23)
self.assertEqual(23, pdfc._getDoubleAttr('rmax'))
self.assertRaises(Exception, setattr, pdfc, 'rmax', 'xxx')
return
def testGenerator(self):
qmax = 27.0
gen = self.gen
gen.setScatteringType('N')
self.assertEqual('N', gen.getScatteringType())
gen.setQmax(qmax)
self.assertAlmostEqual(qmax, gen.getQmax())
from diffpy.Structure import PDFFitStructure
stru = PDFFitStructure()
ciffile = datafile("ni.cif")
stru.read(ciffile)
for i in range(4):
stru[i].Bisoequiv = 1
gen.setStructure(stru)
calc = gen._calc
# Test parameters
for par in gen.iterPars(recurse=False):
pname = par.name
defval = calc._getDoubleAttr(pname)
self.assertEquals(defval, par.getValue())
# Test setting values
par.setValue(1.0)
self.assertEquals(1.0, par.getValue())
par.setValue(defval)
self.assertEquals(defval, par.getValue())
r = numpy.arange(0, 10, 0.1)
y = gen(r)
# Now create a reference PDF. Since the calculator is testing its
# output, we just have to make sure we can calculate from the
# PDFGenerator interface.
from diffpy.srreal.pdfcalculator import PDFCalculator
calc = PDFCalculator()
calc.rstep = r[1] - r[0]
calc.rmin = r[0]
calc.rmax = r[-1] + 0.5 * calc.rstep
calc.qmax = qmax
calc.setScatteringFactorTableByType('N')
calc.eval(stru)
yref = calc.pdf
diff = y - yref
res = numpy.dot(diff, diff)
self.assertAlmostEquals(0, res)
return
def testGenerator(self):
qmax = 27.0
gen = PDFGenerator()
gen.setScatteringType('N')
self.assertEqual('N', gen.getScatteringType())
gen.setQmax(qmax)
self.assertAlmostEqual(qmax, gen.getQmax())
from diffpy.Structure import PDFFitStructure
stru = PDFFitStructure()
ciffile = datafile("ni.cif")
stru.read(ciffile)
for i in range(4):
stru[i].Bisoequiv = 1
gen.setStructure(stru)
calc = gen._calc
# Test parameters
for par in gen.iterPars(recurse = False):
pname = par.name
defval = calc._getDoubleAttr(pname)
self.assertEquals(defval, par.getValue())
# Test setting values
par.setValue(1.0)
self.assertEquals(1.0, par.getValue())
par.setValue(defval)
self.assertEquals(defval, par.getValue())
r = numpy.arange(0, 10, 0.1)
y = gen(r)
# Now create a reference PDF. Since the calculator is testing its
# output, we just have to make sure we can calculate from the
# PDFGenerator interface.
from diffpy.srreal.pdfcalculator import PDFCalculator
calc = PDFCalculator()
calc.rstep = r[1] - r[0]
calc.rmin = r[0]
calc.rmax = r[-1] + 0.5 * calc.rstep
calc.qmax = qmax
calc.setScatteringFactorTableByType('N')
calc.eval(stru)
yref = calc.pdf
diff = y - yref
res = numpy.dot(diff, diff)
self.assertAlmostEquals(0, res)
return
#!/usr/bin/env python
# -*- coding: utf-8 -*-
from diffpy.Structure import loadStructure
from diffpy.srreal.pdfcalculator import PDFCalculator
from matplotlib.pyplot import plot, show
cds = loadStructure('CdS_wurtzite.cif')
pc1 = PDFCalculator()
pc1.rmax = 20
pc1.scatteringfactortable.setCustomAs('S2-', 'S', 18)
pc1.scatteringfactortable.lookup('S2-')
r1, g1 = pc1(cds)
plot(r1, g1)
pc2 = pc1.copy()
cds2 = loadStructure('CdS_wurtzite.cif')
cds2.anisotropy = False
r2, g2 = pc2(cds2)
plot(r2, g2)
plot(r1, g1-g2)
show()
#!/usr/bin/env python
# -*- coding: utf-8 -*-
from diffpy.Structure import loadStructure
from diffpy.srreal.pdfcalculator import PDFCalculator
from matplotlib.pyplot import plot, show
cds = loadStructure('CdS_wurtzite.cif')
pc1 = PDFCalculator()
pc1.rmax = 20
pc1.scatteringfactortable.setCustomAs('S2-', 'S', 18)
pc1.scatteringfactortable.lookup('S2-')
r1, g1 = pc1(cds)
plot(r1, g1)
pc2 = pc1.copy()
cds2 = loadStructure('CdS_wurtzite.cif')
cds2.anisotropy = False
r2, g2 = pc2(cds2)
plot(r2, g2)
plot(r1, g1 - g2)
show()
