def setUp(self):
self.olc = OverlapCalculator()
if not hasattr(self, 'rutile'):
type(self).rutile = loadObjCrystCrystal('rutile.cif')
if not hasattr(self, 'nickel'):
type(self).nickel = loadObjCrystCrystal('Ni.cif')
return
def setUp(self):
self.bdc = BondCalculator()
if not hasattr(self, 'rutile'):
type(self).rutile = loadObjCrystCrystal('rutile.cif')
if not hasattr(self, 'nickel'):
type(self).nickel = loadObjCrystCrystal('Ni.cif')
return
def test_from_rutile(self):
"""check SFAverage.fromStructure for pyobjcryst Crystal of rutile.
"""
rutile = loadObjCrystCrystal('rutile.cif')
qa = numpy.arange(0, 25, 0.1)
sfavg = SFAverage.fromStructure(rutile, self.sftx, qa)
fti = self.sftx.lookup('Ti', qa)
fo = self.sftx.lookup('O', qa)
self.assertTrue(numpy.allclose((fti + 2 * fo) / 3.0, sfavg.f1avg))
fti2, fo2 = fti**2, fo**2
self.assertTrue(numpy.allclose((fti2 + 2 * fo2) / 3.0, sfavg.f2avg))
self.assertEqual(6, sfavg.count)
def _comparePDFs(self, nickname, pdfbasename, cifbasename):
def setself(**kwtoset):
for n, v in kwtoset.items():
setattr(self, nickname + '_' + n, v)
return
r, gobs, cfg = _loadExpectedPDF(pdfbasename)
setself(r=r, gobs=gobs, cfg=cfg)
crst = loadObjCrystCrystal(cifbasename)
setself(crst=crst)
pdfc = _makePDFCalculator(crst, cfg)
gcalc = pdfc.pdf
mxnd = _maxNormDiff(gobs, gcalc)
setself(gcalc=gcalc, mxnd=mxnd)
return
def _comparePDFs(self, nickname, pdfbasename, cifbasename):
def setself(**kwtoset):
for n, v in kwtoset.items():
setattr(self, nickname + '_' + n, v)
return
r, gobs, cfg = _loadExpectedPDF(pdfbasename)
setself(r=r, gobs=gobs, cfg=cfg)
crst = loadObjCrystCrystal(cifbasename)
setself(crst=crst)
pdfc = _makePDFCalculator(crst, cfg)
gcalc = pdfc.pdf
mxnd = _maxNormDiff(gobs, gcalc)
setself(gcalc=gcalc, mxnd=mxnd)
return
def setUp(self):
rutile_crystal = loadObjCrystCrystal('TiO2_rutile-fit.cif')
self.rutile = createStructureAdapter(rutile_crystal)
return
def setUp(self):
rutile_crystal = loadObjCrystCrystal('TiO2_rutile-fit.cif')
self.rutile = createStructureAdapter(rutile_crystal)
return
def setUp(self):
rutile_crystal = loadObjCrystCrystal(rutile_cif)
self.rutile = createStructureAdapter(rutile_crystal)
return
def setUp(self):
rutile_crystal = loadObjCrystCrystal(rutile_cif)
self.rutile = createStructureAdapter(rutile_crystal)
return