本文整理汇总了Python中diffpy.pdffit2.PdfFit.getrw方法的典型用法代码示例。如果您正苦于以下问题：Python PdfFit.getrw方法的具体用法？Python PdfFit.getrw怎么用？Python PdfFit.getrw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.getrw方法的1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: TestPdfFit
# 需要导入模块: from diffpy.pdffit2 import PdfFit [as 别名]
# 或者: from diffpy.pdffit2.PdfFit import getrw [as 别名]
#.........这里部分代码省略.........
try:
self.P.read_data(datafile('badNi.dat'))
except:
pass
self.assertEqual(1, self.P.num_datasets())
# alloc should increase number of datasets
# alloc requires a loaded structure
self.P.read_struct(datafile('Ni.stru'))
self.P.alloc('X', 30.0, 0.05, 2, 10, 100)
self.assertEqual(2, self.P.num_datasets())
self.P.reset()
self.assertEqual(0, self.P.num_datasets())
return
def test_getcrw(self):
"""check PdfFit.getcrw()
"""
import numpy
self.assertEqual(0, self.P.num_datasets())
# Setting qmax=0 so that partial crw are not disturbed by
# termination ripples.
self.P.read_data(datafile('Ni.dat'), 'X', 0.0, 0.0)
# crw is empty before data refinement
self.assertEqual([], self.P.getcrw())
self.P.read_struct(datafile('Ni.stru'))
self.P.pdfrange(1, 2, 19)
self.P.refine()
crw19 = numpy.array(self.P.getcrw())
self.failUnless(numpy.all(crw19 >= 0.0))
# 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]