def test_eval_nickel(self):
"""check PDFCalculator.eval() on simple Nickel data
"""
fnipf2 = datafile('Ni-fit.fgr')
gpf2 = numpy.loadtxt(fnipf2, usecols=(1,))
self.pdfcalc._setDoubleAttr('rmax', 10.0001)
self.pdfcalc.eval(self.nickel)
gcalc = self.pdfcalc.pdf
self.failUnless(_maxNormDiff(gpf2, gcalc) < 0.0091)
return
def test_eval_nickel(self):
"""check PDFCalculator.eval() on simple Nickel data
"""
fnipf2 = datafile('Ni-fit.fgr')
gpf2 = numpy.loadtxt(fnipf2, usecols=(1, ))
self.pdfcalc._setDoubleAttr('rmax', 10.0001)
self.pdfcalc.eval(self.nickel)
gcalc = self.pdfcalc.pdf
self.assertTrue(_maxNormDiff(gpf2, gcalc) < 0.0091)
return
def test_fft_roundtrip(self):
"""Check if forward and inverse transformation recover the input.
"""
fnipf2 = datafile('Ni-fit.fgr')
g0 = numpy.loadtxt(fnipf2, usecols=(1,))
dr0 = 0.01
fq, dq = fftgtof(g0, dr0)
g1, dr1 = fftftog(fq, dq)
self.assertAlmostEqual(dr0, dr1, 12)
self.assertTrue(numpy.allclose(g0, g1[:g0.size]))
return
def test_fft_roundtrip(self):
"""Check if forward and inverse transformation recover the input.
"""
fnipf2 = datafile('Ni-fit.fgr')
g0 = numpy.loadtxt(fnipf2, usecols=(1, ))
dr0 = 0.01
fq, dq = fftgtof(g0, dr0)
g1, dr1 = fftftog(fq, dq)
self.assertAlmostEqual(dr0, dr1, 12)
self.assertTrue(numpy.allclose(g0, g1[:g0.size]))
return
def test_fft_conversions(self):
"""Verify conversions of arguments in fftgtof function.
"""
fnipf2 = datafile('Ni-fit.fgr')
data = numpy.loadtxt(fnipf2)
dr = 0.01
fq0, dq0 = fftgtof(data[:,1], dr)
fq1, dq1 = fftgtof(data[:,1].copy(), dr)
fq2, dq2 = fftgtof(list(data[:,1]), dr)
self.assertTrue(numpy.array_equal(fq0, fq1))
self.assertTrue(numpy.array_equal(fq0, fq2))
self.assertEqual(dq0, dq1)
self.assertEqual(dq0, dq2)
return
def test_fft_conversions(self):
"""Verify conversions of arguments in fftgtof function.
"""
fnipf2 = datafile('Ni-fit.fgr')
data = numpy.loadtxt(fnipf2)
dr = 0.01
fq0, dq0 = fftgtof(data[:, 1], dr)
fq1, dq1 = fftgtof(data[:, 1].copy(), dr)
fq2, dq2 = fftgtof(list(data[:, 1]), dr)
self.assertTrue(numpy.array_equal(fq0, fq1))
self.assertTrue(numpy.array_equal(fq0, fq2))
self.assertEqual(dq0, dq1)
self.assertEqual(dq0, dq2)
return
def _loadExpectedPDF(basefilename):
'''Read expected result and return a tuple of (r, g, cfgdict).
'''
rxf = re.compile(r'[-+]?(\d+(\.\d*)?|\.\d+)([eE][-+]?\d+)?')
fullpath = datafile(basefilename)
cfgdict = {}
for line in open(fullpath):
if line[:1] != '#': break
w = line.split()
has_cfgdata = (len(w) == 4 and w[2] == '=')
if not has_cfgdata: continue
cfgdict[w[1]] = w[3]
if rxf.match(w[3]): cfgdict[w[1]] = float(w[3])
r, g = numpy.loadtxt(fullpath, usecols=(0, 1), unpack=True)
rv = (r, g, cfgdict)
return rv
def _loadExpectedPDF(basefilename):
'''Read expected result and return a tuple of (r, g, cfgdict).
'''
rxf = re.compile(r'[-+]?(\d+(\.\d*)?|\.\d+)([eE][-+]?\d+)?')
fullpath = datafile(basefilename)
cfgdict = {}
for line in open(fullpath):
if line[:1] != '#': break
w = line.split()
has_cfgdata = (len(w) == 4 and w[2] == '=')
if not has_cfgdata: continue
cfgdict[w[1]] = w[3]
if rxf.match(w[3]): cfgdict[w[1]] = float(w[3])
r, g = numpy.loadtxt(fullpath, usecols=(0, 1), unpack=True)
rv = (r, g, cfgdict)
return rv
def test_eval_rutile(self):
"""check PDFCalculator.eval() on anisotropic rutile data
"""
frutile = datafile('TiO2_rutile-fit.fgr')
gpf2 = numpy.loadtxt(frutile, usecols=(1,))
# configure calculator according to testdata/TiO2_ruitile-fit.fgr
self.pdfcalc.qmax = 26
self.pdfcalc.qdamp = 0.0665649
dscale = 0.655857
self.pdfcalc.rmin = 1
self.pdfcalc.rmax = 30.0001
# apply data scale
self.pdfcalc(self.tio2rutile)
self.pdfcalc.scale *= dscale
gcalc = self.pdfcalc.pdf
# termination at rmin is poorly cut in PDFfit2
mxnd = _maxNormDiff(gpf2, gcalc)
self.failUnless(mxnd < 0.057)
# more accurate from 1.5
mxnd1 = _maxNormDiff(gpf2[:500], gcalc[:500])
mxnd2 = _maxNormDiff(gpf2[500:], gcalc[500:])
self.failUnless(mxnd1 < 0.056)
self.failUnless(mxnd2 < 0.020)
return
def test_eval_rutile(self):
"""check PDFCalculator.eval() on anisotropic rutile data
"""
frutile = datafile('TiO2_rutile-fit.fgr')
gpf2 = numpy.loadtxt(frutile, usecols=(1, ))
# configure calculator according to testdata/TiO2_ruitile-fit.fgr
self.pdfcalc.qmax = 26
self.pdfcalc.qdamp = 0.0665649
dscale = 0.655857
self.pdfcalc.rmin = 1
self.pdfcalc.rmax = 30.0001
# apply data scale
self.pdfcalc(self.tio2rutile)
self.pdfcalc.scale *= dscale
gcalc = self.pdfcalc.pdf
# termination at rmin is poorly cut in PDFfit2
mxnd = _maxNormDiff(gpf2, gcalc)
self.assertTrue(mxnd < 0.057)
# more accurate from 1.5
mxnd1 = _maxNormDiff(gpf2[:500], gcalc[:500])
mxnd2 = _maxNormDiff(gpf2[500:], gcalc[500:])
self.assertTrue(mxnd1 < 0.056)
self.assertTrue(mxnd2 < 0.020)
return
