本文整理匯總了Python中diffpy.srreal.pdfcalculator.PDFCalculator.getPairMask方法的典型用法代碼示例。如果您正苦於以下問題：Python PDFCalculator.getPairMask方法的具體用法？Python PDFCalculator.getPairMask怎麽用？Python PDFCalculator.getPairMask使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類diffpy.srreal.pdfcalculator.PDFCalculator的用法示例。
在下文中一共展示了PDFCalculator.getPairMask方法的1個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: TestPDFCalculator
# 需要導入模塊: from diffpy.srreal.pdfcalculator import PDFCalculator [as 別名]
# 或者: from diffpy.srreal.pdfcalculator.PDFCalculator import getPairMask [as 別名]
#.........這裏部分代碼省略.........
# O-O
pdfc.maskAllPairs(False)
for i, smbli in enumerate(atomtypes):
for j, smblj in enumerate(atomtypes):
if smbli == smblj == "O":
pdfc.setPairMask(i, j, True)
r3, g3 = pdfc(rutile)
rdf3 = pdfc.rdf
pdfc.invertMask()
r3i, g3i = pdfc(rutile)
rdf3i = pdfc.rdf
self.failUnless(numpy.allclose(g0, g3 + g3i))
self.failUnless(numpy.allclose(rdf0, rdf3 + rdf3i))
# check the sum of all partials
self.failUnless(numpy.allclose(g0, g1 + g2 + g3))
self.failUnless(numpy.allclose(rdf0, rdf1 + rdf2 + rdf3))
return
def test_full_mask(self):
'''Test PDFCalculator for a fully masked structure.
'''
pdfc = self.pdfcalc
pdfc.rstep = 0.1
rutile = self.tio2rutile
pdfc.maskAllPairs(True)
r0, g0 = pdfc(rutile)
pdfc.maskAllPairs(False)
r1, g1 = pdfc(rutile)
self.assertEqual(0.0, numpy.dot(g1, g1))
indices = range(len(rutile))
pdfc.setPairMask(indices, indices, True)
r2, g2 = pdfc(rutile)
self.failUnless(numpy.array_equal(g0, g2))
return
def test_zero_mask(self):
'''Test PDFCalculator with a totally masked out structure.
'''
pdfc = self.pdfcalc
pdfc.rstep = 0.1
rutile = self.tio2rutile
indices = range(len(rutile))
for i in indices:
for j in indices:
pdfc.setPairMask(i, j, False)
r, g = pdfc(rutile)
self.assertEqual(0.0, numpy.dot(g, g))
rdf = pdfc.rdf
self.assertEqual(0.0, numpy.dot(rdf, rdf))
return
def test_pickling(self):
'''check pickling and unpickling of PDFCalculator.
'''
pdfc = self.pdfcalc
pdfc.setScatteringFactorTableByType('N')
pdfc.scatteringfactortable.setCustomAs('Na', 'Na', 7)
pdfc.addEnvelopeByType('sphericalshape')
pdfc.delta1 = 0.2
pdfc.delta2 = 0.3
pdfc.maxextension = 10.1
pdfc.peakprecision = 5e-06
pdfc.qbroad = 0.01
pdfc.qdamp = 0.05
pdfc.qmax = 10
pdfc.qmin = 0.5
pdfc.rmax = 10.0
pdfc.rmin = 0.02
pdfc.rstep = 0.02
pdfc.scale = 1.1
pdfc.slope = 0.1
pdfc.spdiameter = 13.3
pdfc.foobar = 'asdf'
spkl = cPickle.dumps(pdfc)
pdfc1 = cPickle.loads(spkl)
sft = pdfc.scatteringfactortable
sft1 = pdfc1.scatteringfactortable
self.assertEqual(sft.type(), sft1.type())
self.assertEqual(7.0, sft1.lookup('Na'))
for a in pdfc._namesOfDoubleAttributes():
self.assertEqual(getattr(pdfc, a), getattr(pdfc1, a))
self.assertEqual(13.3,
pdfc1.getEnvelopeByType('sphericalshape').spdiameter)
self.assertEqual(pdfc._namesOfDoubleAttributes(),
pdfc1._namesOfDoubleAttributes())
self.assertEqual(pdfc.usedenvelopetypes, pdfc1.usedenvelopetypes)
self.assertEqual('asdf', pdfc1.foobar)
return
def test_mask_pickling(self):
'''Check if mask gets properly pickled and restored.
'''
self.pdfcalc.maskAllPairs(False)
self.pdfcalc.setPairMask(0, 1, True)
self.failUnless(False is self.pdfcalc.getPairMask(0, 0))
self.failUnless(True is self.pdfcalc.getPairMask(0, 1))
pdfcalc1 = cPickle.loads(cPickle.dumps(self.pdfcalc))
self.failUnless(False is pdfcalc1.getPairMask(0, 0))
self.failUnless(True is pdfcalc1.getPairMask(0, 1))
return