本文整理汇总了Python中diffpy.pdffit2.PdfFit.save_struct_string方法的典型用法代码示例。如果您正苦于以下问题：Python PdfFit.save_struct_string方法的具体用法？Python PdfFit.save_struct_string怎么用？Python PdfFit.save_struct_string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.save_struct_string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: TestSphereEnvelope
# 需要导入模块: from diffpy.pdffit2 import PdfFit [as 别名]
# 或者: from diffpy.pdffit2.PdfFit import save_struct_string [as 别名]
#.........这里部分代码省略.........
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()
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', dcheck2)
self.P.calc()
G2 = numpy.array(self.P.getpdf_fit())
r = numpy.array(self.P.getR())
Gnoise = G1 + G2
Gnoise[::2] += 0.01
Gnoise[1::2] -= 0.01
self.P.reset()
self.P.read_struct(datafile('Ni.stru'))
self.P.read_struct(datafile('PbScW25TiO3.stru'))
self.P.read_data_lists('X', 0.0, 0.05, list(r), list(Gnoise))
self.P.setphase(1)
self.P.constrain('spdiameter', '@11')
self.P.setphase(2)
self.P.constrain('spdiameter', '@12')
self.P.setpar(11, dstart1)
self.P.setpar(12, dstart2)
self.P.refine()
dfinal2 = self.P.getvar('spdiameter')
self.P.setphase(1)
dfinal1 = self.P.getvar('spdiameter')
self.assertAlmostEqual(dcheck1, dfinal1, 3)
self.assertAlmostEqual(dcheck2, dfinal2, 3)
return
def test_spdiameter_io(self):
"""Check reading and writing of spdiameter from structure file.
"""
import re
self.P.read_struct(datafile('Ni.stru'))
self.assertEqual(0.0, self.P.getvar('spdiameter'))
# engine should not write shape factor when not defined
spdnone = self.P.save_struct_string(1)
self.failUnless(not re.search('(?m)^shape +sphere,', spdnone))
self.P.setvar('spdiameter', 7)
spd7 = self.P.save_struct_string(1)
# spd7 should contain shape factor data
self.failUnless(re.search('(?m)^shape +sphere,', spd7))
self.P.reset()
self.P.read_struct_string(spd7)
self.assertEqual(7.0, self.P.getvar('spdiameter'))
# try to read without comma
spd14 = re.sub('(?m)^shape +sphere.*$', 'shape sphere 14.00', spd7)
self.P.read_struct_string(spd14)
self.assertEqual(14.0, self.P.getvar('spdiameter'))
# try to read invalid shape data
sinvalid = re.sub('(?m)^shape .*', 'shape invalid, 1', spd7)
self.assertRaises(pdffit2.structureError,
self.P.read_struct_string, sinvalid)
return示例2: TestStepCutEnvelope
# 需要导入模块: from diffpy.pdffit2 import PdfFit [as 别名]
# 或者: from diffpy.pdffit2.PdfFit import save_struct_string [as 别名]
class TestStepCutEnvelope(unittest.TestCase):
places = 6
def setUp(self):
self.P = PdfFit()
return
def tearDown(self):
self.P = None
return
def test_stepcut_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()
stepcut = 8.0
r = numpy.array(self.P.getR())
G0 = numpy.array(self.P.getpdf_fit())
G0[r > stepcut] = 0.0
self.P.setvar('stepcut', stepcut)
self.P.calc()
G1 = numpy.array(self.P.getpdf_fit())
dG = (G0 - G1)
msd = numpy.dot(dG, dG)/len(r)
self.assertAlmostEqual(0.0, numpy.sqrt(msd), self.places)
return
def test_twophase_stepcut_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('stepcut', 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('stepcut', 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('stepcut', d1)
self.P.setphase(2)
self.P.setvar('stepcut', 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)
# G after step should be zero
self.failUnless(numpy.all(0 == Gtot[r > max(d1, d2)]))
return
def test_stepcut_io(self):
"""Check reading and writing of stepcut from structure file.
"""
import re
self.P.read_struct(datafile('Ni.stru'))
self.assertEqual(0.0, self.P.getvar('stepcut'))
# engine should not write shape factor when not defined
sscnone = self.P.save_struct_string(1)
self.failUnless(not re.search('(?m)^shape +stepcut,', sscnone))
self.P.setvar('stepcut', 7)
ssc7 = self.P.save_struct_string(1)
# ssc7 should contain shape factor data
self.failUnless(re.search('(?m)^shape +stepcut,', ssc7))
self.P.reset()
self.P.read_struct_string(ssc7)
self.assertEqual(7.0, self.P.getvar('stepcut'))
# try to read without comma
ssc14 = re.sub('(?m)^shape +stepcut.*$', 'shape stepcut 14.00', ssc7)
self.P.read_struct_string(ssc14)
self.assertEqual(14.0, self.P.getvar('stepcut'))
# try to read invalid shape data
sinvalid = re.sub('(?m)^shape .*', 'shape invalid, 1', ssc7)
self.assertRaises(pdffit2.structureError,
self.P.read_struct_string, sinvalid)
return