def test_set_background_peak_only(self):
from mantid.fitfunctions import Gaussian
cf = CrystalFieldMultiSite(Ions='Ce',
Symmetries='C2v',
Temperatures=[20],
FWHM=[1.0],
BackgroundPeak=Gaussian(Sigma=1))
self.assertEquals('"name=Gaussian,Height=0,PeakCentre=0,Sigma=1"',
cf['Background'])
self.assertEquals(cf.background.peak.param['Sigma'], 1)
self.assertEquals(cf.background.param['Sigma'], 1)
cf.background.peak.param['Sigma'] = 0
self.assertEquals(cf.background.param['Sigma'], 0)
def test_set_background_composite(self):
from mantid.fitfunctions import Gaussian, LinearBackground
cf = CrystalFieldMultiSite(Ions='Ce',
Symmetries='C2v',
Temperatures=[20],
FWHM=[1.0],
Background=Gaussian(PeakCentre=1) +
LinearBackground())
self.assertEquals(
'"name=Gaussian,Height=0,PeakCentre=1,Sigma=0;name=LinearBackground,A0=0,A1=0"',
cf['Background'])
cf.background.param['f1.A0'] = 1
cf.background.param['f0.PeakCentre'] = 0.5
self.assertEquals(cf.background.param['f1.A0'], 1)
self.assertEquals(cf.background.param['f0.PeakCentre'], 0.5)
def test_constraints_multi_spectrum_and_ion(self):
from mantid.fitfunctions import FlatBackground, Gaussian
cf = CrystalFieldMultiSite(Ions=['Ce', 'Pr'],
Symmetries=['C2v', 'C2v'],
Temperatures=[44, 50],
FWHM=[1.1, 0.9],
Background=FlatBackground(),
BackgroundPeak=Gaussian(Height=10,
Sigma=0.3),
parameters={
'ion0.B20': 0.37737,
'ion0.B22': 3.9770,
'ion1.B40': -0.031787,
'ion1.B42': -0.11611,
'ion1.B44': -0.12544
})
cf.constraints('sp0.IntensityScaling > 0',
'0 < sp1.IntensityScaling < 2', 'ion0.B22 < 4')
cf.ties({'sp0.bg.f0.Height': 10.1})
cf.constraints('sp0.bg.f0.Sigma > 0.1')
cf.ties({'sp1.bg.f0.Height': 20.2})
cf.constraints('sp1.bg.f0.Sigma > 0.2')
cf.ties({
'ion0.sp1.pk2.FWHM': '2*ion0.sp1.pk1.FWHM',
'ion1.sp1.pk3.FWHM': '2*ion1.sp1.pk2.FWHM'
})
cf.constraints('ion0.sp0.pk1.FWHM < 2.2')
cf.constraints('ion0.sp1.pk1.FWHM > 1.1',
'1 < ion0.sp1.pk4.FWHM < 2.2')
s = str(cf.function)
self.assertTrue('0<sp0.IntensityScaling' in s)
self.assertTrue('sp1.IntensityScaling<2' in s)
self.assertTrue('sp0.bg.f0.Height=10.1' in s)
self.assertTrue('sp1.bg.f0.Height=20.2' in s)
self.assertTrue('0.1<sp0.bg.f0.Sigma' in s)
self.assertTrue('0.2<sp1.bg.f0.Sigma' in s)
self.assertTrue('ion0.sp0.pk1.FWHM<2.2' in s)
self.assertTrue('1.1<ion0.sp1.pk1.FWHM' in s)
self.assertTrue('1<ion0.sp1.pk4.FWHM<2.2' in s)
self.assertTrue('ion0.sp1.pk2.FWHM=2*ion0.sp1.pk1.FWHM' in s)
self.assertTrue('ion1.sp1.pk3.FWHM=2*ion1.sp1.pk2.FWHM' in s)
def test_set_background_with_peak(self):
from mantid.fitfunctions import Gaussian
cf = CrystalFieldMultiSite(Ions='Ce',
Symmetries='C2v',
Temperatures=[20],
FWHM=[1.0],
Background='name=LinearBackground',
BackgroundPeak=Gaussian(Height=1))
self.assertEquals(
'"name=Gaussian,Height=1,PeakCentre=0,Sigma=0;name=LinearBackground"',
cf['Background'])
self.assertEquals(cf.background.peak.param['Height'], 1)
self.assertEquals(cf.background.param['f0.Height'], 1)
self.assertEquals(cf.background.background.param['A0'], 0)
cf.background.peak.param['Height'] = 0
cf.background.background.param['A0'] = 1
self.assertEquals(cf.background.peak.param['Height'], 0)
self.assertEquals(cf.background.background.param['A0'], 1)
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)