本文整理汇总了Python中diffpy.pdffit2.PdfFit.setdata方法的典型用法代码示例。如果您正苦于以下问题：Python PdfFit.setdata方法的具体用法？Python PdfFit.setdata怎么用？Python PdfFit.setdata使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类diffpy.pdffit2.PdfFit的用法示例。
在下文中一共展示了PdfFit.setdata方法的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: TestPhaseFractions
# 需要导入模块: from diffpy.pdffit2 import PdfFit [as 别名]
# 或者: from diffpy.pdffit2.PdfFit import setdata [as 别名]
class TestPhaseFractions(unittest.TestCase):
places = 4
def setUp(self):
self.P = PdfFit()
self.P.read_struct(datafile('Ni.stru'))
self.P.read_struct(datafile('PbScW25TiO3.stru'))
self.P.alloc('X', 0.0, 0.05, 0.1, 10, 200)
self.P.alloc('N', 0.0, 0.05, 0.1, 10, 200)
return
def tearDown(self):
del self.P
return
def test_xray_fractions(self):
"""test_xray_fractions -- check phase fractions in x-ray dataset.
"""
self.P.setdata(1)
ph = self.P.phase_fractions()
bb1 = 28**2
bb2 = ((8*82 + 24*8 + 4*21 + 2*74 + 2*22) / 40.0)**2
self.assertAlmostEqual(1.0, sum(ph['atom']), self.places)
self.assertAlmostEqual(1.0, sum(ph['cell']), self.places)
self.assertAlmostEqual(1.0, sum(ph['mass']), self.places)
self.assertAlmostEqual(bb2/bb1,
ph['atom'][0]/ph['atom'][1], self.places)
self.assertAlmostEqual(bb2/bb1 * 40.0/4.0,
ph['cell'][0]/ph['cell'][1], self.places)
mavg1 = 58.69
mavg2 = (8*207.19 + 24*15.994 + 4*44.956 + 2*183.85 + 2*47.90)/40.0
self.assertAlmostEqual(bb2/bb1 * mavg1/mavg2,
ph['mass'][0]/ph['mass'][1], self.places)
self.assertEqual(0.0, sum(ph['stdatom']))
self.assertEqual(0.0, sum(ph['stdcell']))
self.assertEqual(0.0, sum(ph['stdmass']))
self.P.setphase(1)
self.P.setvar('pscale', 2.0)
ph2 = self.P.phase_fractions()
self.assertAlmostEqual(1.0, sum(ph2['atom']), self.places)
self.assertAlmostEqual(1.0, sum(ph2['cell']), self.places)
self.assertAlmostEqual(1.0, sum(ph2['mass']), self.places)
self.assertAlmostEqual(2.0, ph2['atom'][0]/ph2['atom'][1] /
(ph['atom'][0]/ph['atom'][1]), self.places)
self.assertAlmostEqual(2.0, ph2['cell'][0]/ph2['cell'][1] /
(ph['cell'][0]/ph['cell'][1]), self.places)
self.assertAlmostEqual(2.0, ph2['mass'][0]/ph2['mass'][1] /
(ph['mass'][0]/ph['mass'][1]), self.places)
return
def test_neutron_fractions(self):
"""test_neutron_fractions -- check phase fractions in neutron dataset.
"""
self.P.setdata(2)
ph = self.P.phase_fractions()
bb1 = 10.31**2
bPb = 9.4012
bO = 5.8054
bSc = 12.11
bW = 4.75518
bTi = -3.37013
bb2 = ((8*bPb + 24*bO + 4*bSc + 2*bW + 2*bTi) / 40.0)**2
self.assertAlmostEqual(1.0, sum(ph['atom']), self.places)
self.assertAlmostEqual(1.0, sum(ph['cell']), self.places)
self.assertAlmostEqual(1.0, sum(ph['mass']), self.places)
self.assertAlmostEqual(bb2/bb1,
ph['atom'][0]/ph['atom'][1], self.places)
self.assertAlmostEqual(bb2/bb1 * 40.0/4.0,
ph['cell'][0]/ph['cell'][1], self.places)
mavg1 = 58.69
mavg2 = (8*207.19 + 24*15.994 + 4*44.956 + 2*183.85 + 2*47.90)/40.0
self.assertAlmostEqual(bb2/bb1 * mavg1/mavg2,
ph['mass'][0]/ph['mass'][1], self.places)
self.assertEqual(0.0, sum(ph['stdatom']))
self.assertEqual(0.0, sum(ph['stdcell']))
self.assertEqual(0.0, sum(ph['stdmass']))
self.P.setphase(1)
self.P.setvar('pscale', 2.0)
ph2 = self.P.phase_fractions()
self.assertAlmostEqual(1.0, sum(ph2['atom']), self.places)
self.assertAlmostEqual(1.0, sum(ph2['cell']), self.places)
self.assertAlmostEqual(1.0, sum(ph2['mass']), self.places)
self.assertAlmostEqual(2.0, ph2['atom'][0]/ph2['atom'][1] /
(ph['atom'][0]/ph['atom'][1]), self.places)
self.assertAlmostEqual(2.0, ph2['cell'][0]/ph2['cell'][1] /
(ph['cell'][0]/ph['cell'][1]), self.places)
self.assertAlmostEqual(2.0, ph2['mass'][0]/ph2['mass'][1] /
(ph['mass'][0]/ph['mass'][1]), self.places)
return示例2: TestPdfFit
# 需要导入模块: from diffpy.pdffit2 import PdfFit [as 别名]
# 或者: from diffpy.pdffit2.PdfFit import setdata [as 别名]
#.........这里部分代码省略.........
# check that crw19 is non decreasing
self.failUnless(numpy.all(numpy.diff(crw19) >= 0.0))
# check that crw19 and getrw give the same value
rw19 = crw19[-1]
self.assertAlmostEqual(self.P.getrw(), rw19, self.places)
# renormalize cumulative Rw and compare with Rw at r=15
Gobs19 = numpy.array(self.P.getpdf_obs())
Gnorm19 = numpy.sqrt(numpy.sum(Gobs19**2))
r = numpy.array(self.P.getR())
idx = numpy.nonzero(r <= 15)[0]
Gnorm15 = numpy.sqrt(numpy.sum(Gobs19[idx]**2))
i15 = idx[-1]
rw15 = crw19[i15] * Gnorm19 / Gnorm15
self.P.pdfrange(1, 2, r[i15] + 1e-5)
self.P.refine()
self.assertAlmostEqual(self.P.getrw(), rw15, self.places)
return
def test_getcrw_two_datasets(self):
"""check that getcrw() and getrw() are consistent for two datasets.
"""
self.P.read_data(datafile('Ni.dat'), 'X', 25.0, 0.0)
self.P.pdfrange(1, 2, 8)
self.P.read_data(datafile('300K.gr'), 'N', 32.0, 0.0)
self.P.pdfrange(2, 1, 11)
self.P.read_struct(datafile('Ni.stru'))
# mess lattice parameters to have comparable Rw contributions
self.P.setvar('lat(1)', 3)
self.P.setvar('lat(2)', 3)
self.P.setvar('lat(3)', 3)
self.P.refine()
rwtot = self.P.getrw()
self.failUnless(rwtot > 0.0)
self.P.setdata(1)
rw1 = self.P.getcrw()[-1]
self.P.setdata(2)
rw2 = self.P.getcrw()[-1]
self.assertAlmostEqual(rwtot**2, rw1**2 + rw2**2, self.places)
return
# def test_getpar(self):
# """check PdfFit.getpar()
# """
# return
#
# def test_fixpar(self):
# """check PdfFit.fixpar()
# """
# return
#
# def test_freepar(self):
# """check PdfFit.freepar()
# """
# return
#
# def test_setphase(self):
# """check PdfFit.setphase()
# """
# return
#
# def test_setdata(self):
# """check PdfFit.setdata()
# """
# return
#
def test_psel(self):