def test_constraints_single_spectrum(self):
from mantid.fitfunctions import Gaussian, LinearBackground
from mantid.simpleapi import FunctionFactory
cf = CrystalFieldMultiSite(Ions=['Ce'], Symmetries=['C2v'], Temperatures=[50], FWHM=[0.9],
B20=0.37737, B22=3.9770, B40=-0.031787, B42=-0.11611, B44=-0.12544,
Background=LinearBackground(A0=1.0), BackgroundPeak=Gaussian(Height=10, Sigma=0.3))
cf.ties(B40='B20/2')
cf.constraints('IntensityScaling > 0', 'B22 < 4')
cf.constraints('pk0.FWHM < 2.2', 'pk1.FWHM >= 0.1')
cf.ties({'pk2.FWHM': '2*pk1.FWHM', 'pk3.FWHM': '2*pk2.FWHM'})
cf.background.peak.ties(Height=10.1)
cf.background.peak.constraints('Sigma > 0')
cf.background.background.ties(A0=0.1)
cf.background.background.constraints('A1 > 0')
s = cf.makeSpectrumFunction()
self.assertTrue('0<IntensityScaling' in s)
self.assertTrue('B22<4' in s)
self.assertTrue('0<bg.f0.Sigma' in s)
self.assertTrue('0<bg.f1.A1' in s)
self.assertTrue('Height=10.1' in s)
self.assertTrue('A0=0.1' in s)
self.assertTrue('pk0.FWHM<2.2' in s)
self.assertTrue('0.1<pk1.FWHM' in s)
self.assertTrue('pk2.FWHM=2*pk1.FWHM' in s)
self.assertTrue('pk3.FWHM=2*pk2.FWHM' in s)
# Test that ties and constraints are correctly defined
fun = FunctionFactory.createInitialized(s)
self.assertTrue(fun is not None)
def test_constraints_single_spectrum(self):
from mantid.simpleapi import Gaussian, LinearBackground, FunctionFactory
cf = CrystalFieldMultiSite(Ions=['Ce'], Symmetries=['C2v'], Temperatures=[50], FWHM=[0.9],
B20=0.37737, B22=3.9770, B40=-0.031787, B42=-0.11611, B44=-0.12544,
Background=LinearBackground(A0=1.0), BackgroundPeak=Gaussian(Height=10, Sigma=0.3))
cf.ties(B40='B20/2')
cf.constraints('IntensityScaling > 0', 'B22 < 4')
cf.constraints('pk0.FWHM < 2.2', 'pk1.FWHM >= 0.1')
cf.ties({'pk2.FWHM': '2*pk1.FWHM', 'pk3.FWHM': '2*pk2.FWHM'})
cf.background.peak.ties(Height=10.1)
cf.background.peak.constraints('Sigma > 0')
cf.background.background.ties(A0=0.1)
cf.background.background.constraints('A1 > 0')
s = cf.makeSpectrumFunction()
self.assertTrue('0<IntensityScaling' in s)
self.assertTrue('B22<4' in s)
self.assertTrue('0<bg.f0.Sigma' in s)
self.assertTrue('0<bg.f1.A1' in s)
self.assertTrue('Height=10.1' in s)
self.assertTrue('A0=0.1' in s)
self.assertTrue('pk0.FWHM<2.2' in s)
self.assertTrue('0.1<pk1.FWHM' in s)
self.assertTrue('pk2.FWHM=2*pk1.FWHM' in s)
self.assertTrue('pk3.FWHM=2*pk2.FWHM' in s)
# Test that ties and constraints are correctly defined
fun = FunctionFactory.createInitialized(s)
self.assertTrue(fun is not None)
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.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.assertTrue(cf.chi2 > 0.0)
self.assertTrue(cf.chi2 < chi2)
