本文整理汇总了Python中diffpy.pdffit2.PdfFit.read_data_lists方法的典型用法代码示例。如果您正苦于以下问题：Python PdfFit.read_data_lists方法的具体用法？Python PdfFit.read_data_lists怎么用？Python PdfFit.read_data_lists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.read_data_lists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: TestSphereEnvelope
# 需要导入模块: from diffpy.pdffit2 import PdfFit [as 别名]
# 或者: from diffpy.pdffit2.PdfFit import read_data_lists [as 别名]
class TestSphereEnvelope(unittest.TestCase):
places = 6
def setUp(self):
self.P = PdfFit()
return
def tearDown(self):
self.P = None
return
def test_calculation(self):
"""check calculation of sphere envelope factor
"""
self.P.read_struct(datafile('Ni.stru'))
self.P.alloc('X', 0.0, 0.05, 0.1, 10, 200)
self.P.calc()
d = 8.0
r = numpy.array(self.P.getR())
G0 = numpy.array(self.P.getpdf_fit())
self.P.setvar('spdiameter', d)
self.P.calc()
G1 = numpy.array(self.P.getpdf_fit())
dG = (G0*spherefactor(r, d) - G1)
msd = numpy.dot(dG, dG)/len(r)
self.assertAlmostEqual(0.0, numpy.sqrt(msd), self.places)
return
def test_refinement(self):
"""check refinement of sphere envelope factor
"""
dcheck = 8.0
dstart = 12.0
self.P.read_struct(datafile('Ni.stru'))
self.P.alloc('X', 0.0, 0.05, 0.1, 10, 200)
self.P.setvar('spdiameter', dcheck)
self.P.calc()
r = numpy.array(self.P.getR())
Gd8 = numpy.array(self.P.getpdf_fit())
Gd8noise = Gd8
Gd8noise[::2] += 0.01
Gd8noise[1::2] -= 0.01
self.P.reset()
self.P.read_struct(datafile('Ni.stru'))
self.P.read_data_lists('X', 0.0, 0.05, list(r), list(Gd8noise))
self.P.constrain('spdiameter', '@8')
self.P.setpar(8, dstart)
self.P.refine()
dfinal = self.P.getvar('spdiameter')
self.assertAlmostEqual(dcheck, dfinal, 3)
return
def test_twophase_calculation(self):
"""check PDF calculation for 2 phases with different spdiameters
"""
d1 = 6
d2 = 9
self.P.read_struct(datafile('Ni.stru'))
self.P.alloc('X', 0.0, 0.05, 0.1, 10, 200)
self.P.setvar('spdiameter', d1)
self.P.calc()
G1 = numpy.array(self.P.getpdf_fit())
self.P.reset()
self.P.read_struct(datafile('PbScW25TiO3.stru'))
self.P.alloc('X', 0.0, 0.05, 0.1, 10, 200)
self.P.setvar('spdiameter', d2)
self.P.calc()
G2 = numpy.array(self.P.getpdf_fit())
self.P.reset()
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.setphase(1)
self.P.setvar('spdiameter', d1)
self.P.setphase(2)
self.P.setvar('spdiameter', d2)
self.P.calc()
Gtot = numpy.array(self.P.getpdf_fit())
dG = (G1 + G2 - Gtot)
r = numpy.array(self.P.getR())
msd = numpy.dot(dG, dG)/len(r)
self.assertAlmostEqual(0.0, numpy.sqrt(msd), self.places)
return
def test_twophase_refinement(self):
"""check PDF refinement of 2 phases that have different spdiameter.
"""
dcheck1 = 8.0
dstart1 = 8.2
dcheck2 = 6.0
dstart2 = 5.5
self.P.read_struct(datafile('Ni.stru'))
self.P.alloc('X', 0.0, 0.05, 0.1, 10, 200)
self.P.setvar('spdiameter', dcheck1)
self.P.calc()
#.........这里部分代码省略.........