def test_fit_multi_ion_and_spectra(self):
from CrystalField.fitting import makeWorkspace
from CrystalField import CrystalField, CrystalFieldFit
from mantid.simpleapi import CalculateChiSquared
params = {'B20': 0.37737, 'B22': 3.9770, 'B40': -0.031787, 'B42': -0.11611, 'B44': -0.12544,
'Temperature': [44.0, 50.0], 'FWHM': [1.1, 0.9]}
cf1 = CrystalField('Ce', 'C2v', **params)
cf2 = CrystalField('Pr', 'C2v', **params)
cf = cf1 + cf2
r = [0.0, 1.45, 2.4, 3.0, 3.85]
ws1 = makeWorkspace(*cf.getSpectrum(0, r))
ws2 = makeWorkspace(*cf.getSpectrum(1, r))
params = {'ion0.B20': 0.37737, 'ion0.B22': 3.9770, 'ion0.B40': -0.031787, 'ion0.B42': -0.11611,
'ion0.B44': -0.12544, 'ion1.B20': 0.37737, 'ion1.B22': 3.9770, 'ion1.B40': -0.031787,
'ion1.B42': -0.11611, 'ion1.B44': -0.12544}
cf = CrystalFieldMultiSite(Ions=['Ce', 'Pr'], Symmetries=['C2v', 'C2v'], Temperatures=[44.0, 50.0],
FWHM=[1.0, 1.0], ToleranceIntensity=6.0, ToleranceEnergy=1.0, FixAllPeaks=True,
parameters=params)
cf.fix('ion0.BmolX', 'ion0.BmolY', 'ion0.BmolZ', 'ion0.BextX', 'ion0.BextY', 'ion0.BextZ', 'ion0.B40',
'ion0.B42', 'ion0.B44', 'ion0.B60', 'ion0.B62', 'ion0.B64', 'ion0.B66', 'ion0.IntensityScaling',
'ion1.BmolX', 'ion1.BmolY', 'ion1.BmolZ', 'ion1.BextX', 'ion1.BextY', 'ion1.BextZ', 'ion1.B40',
'ion1.B42', 'ion1.B44', 'ion1.B60', 'ion1.B62', 'ion1.B64', 'ion1.B66', 'ion1.IntensityScaling',
'sp0.IntensityScaling', 'sp1.IntensityScaling')
chi2 = CalculateChiSquared(str(cf.function), InputWorkspace=ws1, InputWorkspace_1=ws2)[1]
fit = CrystalFieldFit(Model=cf, InputWorkspace=[ws1, ws2], MaxIterations=10)
fit.fit()
self.assertTrue(cf.chi2 > 0.0)
self.assertTrue(cf.chi2 < chi2)
def test_fit_multi_ion_and_spectra(self):
from CrystalField.fitting import makeWorkspace
from CrystalField import CrystalField, CrystalFieldFit
from mantid.simpleapi import CalculateChiSquared
params = {'B20': 0.37737, 'B22': 3.9770, 'B40': -0.031787, 'B42': -0.11611, 'B44': -0.12544,
'Temperature': [44.0, 50.0], 'FWHM': [1.1, 0.9]}
cf1 = CrystalField('Ce', 'C2v', **params)
cf2 = CrystalField('Pr', 'C2v', **params)
cf = cf1 + cf2
r = [0.0, 1.45, 2.4, 3.0, 3.85]
ws1 = makeWorkspace(*cf.getSpectrum(0, r))
ws2 = makeWorkspace(*cf.getSpectrum(1, r))
params = {'ion0.B20': 0.37737, 'ion0.B22': 3.9770, 'ion0.B40': -0.031787, 'ion0.B42': -0.11611,
'ion0.B44': -0.12544, 'ion1.B20': 0.37737, 'ion1.B22': 3.9770, 'ion1.B40': -0.031787,
'ion1.B42': -0.11611, 'ion1.B44': -0.12544}
cf = CrystalFieldMultiSite(Ions=['Ce', 'Pr'], Symmetries=['C2v', 'C2v'], Temperatures=[44.0, 50.0],
FWHM=[1.0, 1.0], ToleranceIntensity=6.0, ToleranceEnergy=1.0, FixAllPeaks=True,
parameters=params)
cf.fix('ion0.BmolX', 'ion0.BmolY', 'ion0.BmolZ', 'ion0.BextX', 'ion0.BextY', 'ion0.BextZ', 'ion0.B40',
'ion0.B42', 'ion0.B44', 'ion0.B60', 'ion0.B62', 'ion0.B64', 'ion0.B66', 'ion0.IntensityScaling',
'ion1.BmolX', 'ion1.BmolY', 'ion1.BmolZ', 'ion1.BextX', 'ion1.BextY', 'ion1.BextZ', 'ion1.B40',
'ion1.B42', 'ion1.B44', 'ion1.B60', 'ion1.B62', 'ion1.B64', 'ion1.B66', 'ion1.IntensityScaling',
'sp0.IntensityScaling', 'sp1.IntensityScaling')
chi2 = CalculateChiSquared(str(cf.function), InputWorkspace=ws1, InputWorkspace_1=ws2)[1]
fit = CrystalFieldFit(Model=cf, InputWorkspace=[ws1, ws2], MaxIterations=10)
fit.fit()
self.assertTrue(cf.chi2 > 0.0)
self.assertTrue(cf.chi2 < chi2)
def test_fit_multi_ion_single_spectrum(self):
from CrystalField.fitting import makeWorkspace
from CrystalField import CrystalField, CrystalFieldFit
from mantid.simpleapi import CalculateChiSquared
params = {
'B20': 0.37737,
'B22': 3.9770,
'B40': -0.031787,
'B42': -0.11611,
'B44': -0.12544,
'Temperature': 44.0,
'FWHM': 1.1
}
cf1 = CrystalField('Ce', 'C2v', **params)
cf2 = CrystalField('Pr', 'C2v', **params)
cf = cf1 + cf2
r = [0.0, 1.45, 2.4, 3.0, 3.85]
x, y = cf.getSpectrum(r)
ws = makeWorkspace(x, y)
params = {
'ion0.B20': 0.37737,
'ion0.B22': 3.9770,
'ion0.B40': -0.031787,
'ion0.B42': -0.11611,
'ion0.B44': -0.12544,
'ion1.B20': 0.37737,
'ion1.B22': 3.9770,
'ion1.B40': -0.031787,
'ion1.B42': -0.11611,
'ion1.B44': -0.12544
}
cf = CrystalFieldMultiSite(Ions=['Ce', 'Pr'],
Symmetries=['C2v', 'C2v'],
Temperatures=[44.0],
FWHM=[1.1],
ToleranceIntensity=6.0,
ToleranceEnergy=1.0,
FixAllPeaks=True,
parameters=params)
cf.fix('ion0.BmolX', 'ion0.BmolY', 'ion0.BmolZ', 'ion0.BextX',
'ion0.BextY', 'ion0.BextZ', 'ion0.B40', 'ion0.B42', 'ion0.B44',
'ion0.B60', 'ion0.B62', 'ion0.B64', 'ion0.B66',
'ion0.IntensityScaling', 'ion1.BmolX', 'ion1.BmolY',
'ion1.BmolZ', 'ion1.BextX', 'ion1.BextY', 'ion1.BextZ',
'ion1.B40', 'ion1.B42', 'ion1.B44', 'ion1.B60', 'ion1.B62',
'ion1.B64', 'ion1.B66', 'ion1.IntensityScaling')
chi2 = CalculateChiSquared(cf.makeSpectrumFunction(),
InputWorkspace=ws)[1]
fit = CrystalFieldFit(Model=cf, InputWorkspace=ws, MaxIterations=10)
fit.fit()
self.assertGreater(cf.chi2, 0.0)
self.assertLess(cf.chi2, chi2)