def test_nometa(self):
'''check NoMetaStructureAdapter.
'''
r0, g0 = PDFCalculator()(self.nickel)
ni1 = self.nickel.copy()
ni1.pdffit['scale'] = 2.0
r1, g1 = PDFCalculator()(ni1)
self.assertTrue(numpy.array_equal(r0, r1))
self.assertTrue(numpy.allclose(2 * g0, g1))
ni1nm = nometa(ni1)
self.assertTrue(ni1nm is nometa(ni1nm))
r1nm, g1nm = PDFCalculator()(ni1nm)
self.assertTrue(numpy.array_equal(r0, r1nm))
self.assertTrue(numpy.allclose(g0, g1nm))
ni2 = self.nickel.copy()
ni2.pdffit['delta2'] = 4
r2, g2 = PDFCalculator()(ni2)
r2, g2nm = PDFCalculator()(nometa(ni2))
self.assertFalse(numpy.allclose(g0, g2))
self.assertTrue(numpy.allclose(g0, g2nm))
adpt2 = createStructureAdapter(ni2)
ra2, ga2 = PDFCalculator()(adpt2)
ra2, ga2nm = PDFCalculator()(nometa(adpt2))
self.assertTrue(numpy.allclose(g2, ga2))
self.assertTrue(numpy.allclose(g0, ga2nm))
return
def test_nometa(self):
'''check NoMetaStructureAdapter.
'''
r0, g0 = PDFCalculator()(self.nickel)
ni1 = Structure(self.nickel)
ni1.pdffit['scale'] = 2.0
r1, g1 = PDFCalculator()(ni1)
self.assertTrue(numpy.array_equal(r0, r1))
self.assertTrue(numpy.allclose(2 * g0, g1))
ni1nm = nometa(ni1)
self.assertTrue(ni1nm is nometa(ni1nm))
r1nm, g1nm = PDFCalculator()(ni1nm)
self.assertTrue(numpy.array_equal(r0, r1nm))
self.assertTrue(numpy.allclose(g0, g1nm))
ni2 = Structure(self.nickel)
ni2.pdffit['delta2'] = 4
r2, g2 = PDFCalculator()(ni2)
r2, g2nm = PDFCalculator()(nometa(ni2))
self.assertFalse(numpy.allclose(g0, g2))
self.assertTrue(numpy.allclose(g0, g2nm))
adpt2 = createStructureAdapter(ni2)
ra2, ga2 = PDFCalculator()(adpt2)
ra2, ga2nm = PDFCalculator()(nometa(adpt2))
self.assertTrue(numpy.allclose(g2, ga2))
self.assertTrue(numpy.allclose(g0, ga2nm))
return
def _getSrRealStructure(self):
"""Get the structure object for use with SrReal calculators.
If this is periodic, then return the structure, otherwise, pass it
inside of a nosymmetry wrapper. This takes the extra step of wrapping
the structure in a nometa wrapper.
"""
stru = SrRealParSet._getSrRealStructure(self)
return nometa(stru)
def _getSrRealStructure(self):
"""Get the structure object for use with SrReal calculators.
If this is periodic, then return the structure, otherwise, pass it
inside of a nosymmetry wrapper. This takes the extra step of wrapping
the structure in a nometa wrapper.
"""
from diffpy.srreal.structureadapter import nometa
stru = SrRealParSet._getSrRealStructure(self)
return nometa(stru)
def test_nometa_pickling(self):
'''check pickling of the NoMetaStructureAdapter wrapper.
'''
r0, g0 = PDFCalculator()(self.nickel)
ni1 = Structure(self.nickel)
ni1.pdffit['scale'] = 2.0
ni1nm = cPickle.loads(cPickle.dumps(nometa(ni1)))
self.assertFalse(ni1nm is ni1)
r1nm, g1nm = PDFCalculator()(ni1nm)
self.assertTrue(numpy.array_equal(r0, r1nm))
self.assertTrue(numpy.array_equal(g0, g1nm))
return
def test_nometa_pickling(self):
'''check pickling of the NoMetaStructureAdapter wrapper.
'''
r0, g0 = PDFCalculator()(self.nickel)
ni1 = self.nickel.copy()
ni1.pdffit['scale'] = 2.0
ni1nm = pickle.loads(pickle.dumps(nometa(ni1)))
self.assertFalse(ni1nm is ni1)
r1nm, g1nm = PDFCalculator()(ni1nm)
self.assertTrue(numpy.array_equal(r0, r1nm))
self.assertTrue(numpy.array_equal(g0, g1nm))
return
def test_nometa_pickling(self):
'''check pickling of the NoMetaStructureAdapter wrapper.
'''
r0, g0 = PDFCalculator()(nickel)
ni1 = Structure(nickel)
ni1.pdffit['scale'] = 2.0
ni1nm = cPickle.loads(cPickle.dumps(nometa(ni1)))
self.failIf(ni1nm is ni1)
r1nm, g1nm = PDFCalculator()(ni1nm)
self.failUnless(numpy.array_equal(r0, r1nm))
self.failUnless(numpy.array_equal(g0, g1nm))
return
def test_nometa_twice(self):
'''check that second call of nometa returns the same object.
'''
adpt1 = nometa(self.nickel)
adpt2 = nometa(adpt1)
self.assertTrue(adpt1 is adpt2)
def test_nometa_twice(self):
'''check that second call of nometa returns the same object.
'''
adpt1 = nometa(self.nickel)
adpt2 = nometa(adpt1)
self.assertTrue(adpt1 is adpt2)
def test_nometa_twice(self):
'''check that second call of nometa returns the same object.
'''
adpt1 = nometa(nickel)
adpt2 = nometa(adpt1)
self.failUnless(adpt1 is adpt2)
def test_nometa_twice(self):
'''check that second call of nometa returns the same object.
'''
adpt1 = nometa(nickel)
adpt2 = nometa(adpt1)
self.failUnless(adpt1 is adpt2)