本文整理汇总了Python中larch.Group.thetad方法的典型用法代码示例。如果您正苦于以下问题：Python Group.thetad方法的具体用法？Python Group.thetad怎么用？Python Group.thetad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larch.Group的用法示例。
在下文中一共展示了Group.thetad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: do_fit
# 需要导入模块: from larch import Group [as 别名]
# 或者: from larch.Group import thetad [as 别名]
def do_fit(self, which, firstshell=False, fittest='baseline'):
if which == 'testrun':
folder = self.testrun
elif which == 'baseline':
folder = self.baseline
else:
folder = realpath(join(self.folder, fittest, which))
#endif
data = read_xdi(join(self.path, 'Copper.chik'), _larch=self._larch)
gds = Group(amp = Parameter(1, vary=True, _larch=self._larch),
enot = Parameter(1e-7, vary=True, _larch=self._larch),
ss1 = Parameter(0.003, vary=True, _larch=self._larch), _larch=self._larch )
if firstshell:
gds.delr = Parameter(1e-7, vary=True, _larch=self._larch)
dr1param = 'delr'
else:
gds.thetad = Parameter(500, vary=True, _larch=self._larch)
gds.temp = Parameter(10, vary=False, _larch=self._larch)
gds.alpha = Parameter(1e-7, vary=True, _larch=self._larch)
dr1param = 'alpha*reff'
imax = 16
if firstshell: imax = 2
paths = list()
for index in range(1,imax):
nnnn = realpath(join(folder, "feff%4.4d.dat" % index))
if not exists(nnnn):
continue
#end if
if index > 1:
sigsqr = 'sigma2_debye(temp, thetad)'
else:
sigsqr = 'ss1'
#end if
paths.append(feffpath(nnnn,
s02 = 'amp',
e0 = 'enot',
sigma2 = sigsqr,
deltar = dr1param, _larch=self._larch))
#end for
rx = 5.0
if firstshell: rx = 2.8
trans = feffit_transform(kmin=3, kmax=15, kw=(2,1,3), dk=1, window='hanning', rmin=1, rmax=rx, _larch=self._larch)
dset = feffit_dataset(data=data, pathlist=paths, transform=trans, _larch=self._larch)
fit = feffit(gds, dset, _larch=self._larch)
if self.doplot:
offset = max(dset.data.chir_mag)
_newplot(dset.data.r, dset.data.chir_mag+offset, xmax=8,
xlabel=r'$R \rm\,(\AA)$', label='data',
ylabel=r'$|\chi(R)| \rm\,(\AA^{-3})$',
title='Fit to '+self.folder, show_legend=True, _larch=self._larch)
_plot(dset.model.r, dset.model.chir_mag+offset, label='fit', _larch=self._larch)
_plot(dset.data.r, dset.data.chir_re, label='data', _larch=self._larch)
_plot(dset.model.r, dset.model.chir_re, label='fit', _larch=self._larch)
#end if
if self.verbose:
print feffit_report(fit, _larch=self._larch)
#end if
shells = ''
if firstshell: shells='_1st'
write_ascii(join(self.folder, fittest, "fit_"+which+shells+".k"), dset.data.k, dset.data.chi, dset.model.chi,
labels="r data_mag fit_mag data_re fit_re", _larch=self._larch)
write_ascii(join(self.folder, fittest, "fit_"+which+shells+".r"), dset.data.r, dset.data.chir_mag, dset.model.chir_mag,
dset.data.chir_re, dset.model.chir_re, labels="r data_mag fit_mag data_re fit_re", _larch=self._larch)
renderer = pystache.Renderer()
with open(join(self.folder, fittest, 'fit_'+which+shells+'.gp'), 'w') as inp:
inp.write(renderer.render_path( 'plot.mustache', # gnuplot mustache file
{'material': 'Copper',
'model': which,
'fittest': fittest,
'shells': shells,
'kmin': 3,
'kmax': 15,
'rmin': 1,
'rmax': rx,
'offset': 2,
} ))
return fit