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_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_constraints_multi_spectrum_and_ion(self): from mantid.simpleapi 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_constraints_multi_spectrum(self): from mantid.simpleapi import FlatBackground, Gaussian cf = CrystalFieldMultiSite(Ions=['Ce'], Symmetries=['C2v'], Temperatures=[44, 50], FWHM=[1.1, 0.9], Background=FlatBackground(), BackgroundPeak=Gaussian(Height=10, Sigma=0.3), B20=0.37737, B22=3.9770, B40=-0.031787, B42=-0.11611, B44=-0.12544) cf.constraints('sp0.IntensityScaling > 0', '0 < sp1.IntensityScaling < 2', '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({'sp1.pk2.FWHM': '2*sp1.pk1.FWHM', 'sp1.pk3.FWHM': '2*sp1.pk2.FWHM'}) cf.constraints('sp0.pk1.FWHM < 2.2') cf.constraints('sp1.pk1.FWHM > 1.1', '1 < 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('sp0.pk1.FWHM<2.2' in s) self.assertTrue('1.1<sp1.pk1.FWHM' in s) self.assertTrue('1<sp1.pk4.FWHM<2.2' in s) self.assertTrue('sp1.pk2.FWHM=2*sp1.pk1.FWHM' in s) self.assertTrue('sp1.pk3.FWHM=2*sp1.pk2.FWHM' in s)
def test_constraints_multi_spectrum(self): from mantid.simpleapi import FlatBackground, Gaussian cf = CrystalFieldMultiSite(Ions=['Ce'], Symmetries=['C2v'], Temperatures=[44, 50], FWHM=[1.1, 0.9], Background=FlatBackground(), BackgroundPeak=Gaussian(Height=10, Sigma=0.3), B20=0.37737, B22=3.9770, B40=-0.031787, B42=-0.11611, B44=-0.12544) cf.constraints('sp0.IntensityScaling > 0', '0 < sp1.IntensityScaling < 2', '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({ 'sp1.pk2.FWHM': '2*sp1.pk1.FWHM', 'sp1.pk3.FWHM': '2*sp1.pk2.FWHM' }) cf.constraints('sp0.pk1.FWHM < 2.2') cf.constraints('sp1.pk1.FWHM > 1.1', '1 < sp1.pk4.FWHM < 2.2') s = str(cf.function) ties = ','.join(re.findall(r'ties=\((.*?)\)', s)) constraints = ','.join(re.findall(r'constraints=\((.*?)\)', s)) self.assertTrue('0<sp0.IntensityScaling' in constraints) self.assertTrue('sp1.IntensityScaling<2' in constraints) self.assertTrue('sp0.bg.f0.Height=10.1' in ties) self.assertTrue('sp1.bg.f0.Height=20.2' in ties) self.assertTrue('0.1<sp0.bg.f0.Sigma' in constraints) self.assertTrue('0.2<sp1.bg.f0.Sigma' in constraints) self.assertTrue('sp0.pk1.FWHM<2.2' in constraints) self.assertTrue('1.1<sp1.pk1.FWHM' in constraints) self.assertTrue('1<sp1.pk4.FWHM<2.2' in constraints) self.assertTrue('sp1.pk2.FWHM=2*sp1.pk1.FWHM' in ties) self.assertTrue('sp1.pk3.FWHM=2*sp1.pk2.FWHM' in ties)