def test_PDF_C60bucky(self):
"""check DebyePDFCalculator.pdf for C60 Bucky ball.
"""
qmax = self.dpdfc.qmax
r0, g0 = PDFCalculator(qmax=qmax)(self.bucky)
r1, g1 = self.dpdfc(self.bucky)
mxnd = _maxNormDiff(g0, g1)
self.failUnless(mxnd < 0.0006)
return
def test_PDF_C60bucky(self):
"""check DebyePDFCalculator.pdf for C60 Bucky ball.
"""
qmax = self.dpdfc.qmax
r0, g0 = PDFCalculator(qmax=qmax)(self.bucky)
r1, g1 = self.dpdfc(self.bucky)
mxnd = _maxNormDiff(g0, g1)
self.failUnless(mxnd < 0.0006)
return
def _comparePDFs(self, nickname, pdfbasename, cifbasename):
def setself(**kwtoset):
for n, v in kwtoset.iteritems():
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.iteritems():
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
