diff --git a/Core/Material/MaterialBySLDImpl.cpp b/Core/Material/MaterialBySLDImpl.cpp
index d5b72f48d326ad92ad79a22f0c45dfc95eb022f8..03e2209a3c52ff9ca99d29f8993813ac8b8781b7 100644
--- a/Core/Material/MaterialBySLDImpl.cpp
+++ b/Core/Material/MaterialBySLDImpl.cpp
@@ -17,23 +17,22 @@
namespace
{
-// Returns SLD-like complex value, where real part is SLD and imaginary one is
-// wavelength-independent absorptive term
-inline complex_t getSLD(double sld, double abs_term)
+inline double getWlPrefactor(double wavelength)
{
- return complex_t(sld, -abs_term / 2.0);
+ return wavelength * wavelength / M_PI;
}
-inline double getWlPrefactor(double wavelength)
+inline complex_t getSLD(double sld_real, double sld_imag)
{
- return wavelength * wavelength / M_PI;
+ return complex_t(sld_real, -sld_imag);
}
}
-MaterialBySLDImpl::MaterialBySLDImpl(const std::string& name, double sld,
- double abs_term,
- kvector_t magnetization)
- : MagneticMaterialImpl(name, magnetization), m_sld(sld), m_abs_term(abs_term)
+MaterialBySLDImpl::MaterialBySLDImpl(const std::string& name, double sld_real, double sld_imag,
+ kvector_t magnetization)
+ : MagneticMaterialImpl(name, magnetization)
+ , m_sld_real(sld_real)
+ , m_sld_imag(sld_imag)
{}
MaterialBySLDImpl* MaterialBySLDImpl::clone() const
@@ -48,23 +47,23 @@ complex_t MaterialBySLDImpl::refractiveIndex(double wavelength) const
complex_t MaterialBySLDImpl::refractiveIndex2(double wavelength) const
{
- return 1.0 - getWlPrefactor(wavelength) * getSLD(m_sld, m_abs_term);
+ return 1.0 - getWlPrefactor(wavelength) * getSLD(m_sld_real, m_sld_imag);
}
complex_t MaterialBySLDImpl::materialData() const
{
- return complex_t(m_sld, m_abs_term);
+ return complex_t(m_sld_real, m_sld_imag);
}
complex_t MaterialBySLDImpl::scalarSubtrSLD(const WavevectorInfo& wavevectors) const
{
double wavelength = wavevectors.getWavelength();
- return 1.0 / getWlPrefactor(wavelength) - getSLD(m_sld, m_abs_term);
+ return 1.0 / getWlPrefactor(wavelength) - getSLD(m_sld_real, m_sld_imag);
}
void MaterialBySLDImpl::print(std::ostream& ostr) const
{
ostr << "MaterialBySLD:" << getName() << "<" << this << ">{ "
- << "sld=" << m_sld << ", absorp_term=" << m_abs_term
+ << "sld_real=" << m_sld_real << ", sld_imag = " << m_sld_imag
<< ", B=" << magnetization() << "}";
}
diff --git a/Core/Material/MaterialBySLDImpl.h b/Core/Material/MaterialBySLDImpl.h
index 5e43f4d3b36053bc97be9fa47df5a7b536ac5683..07c81512390257dda458ff3018ccb8d1d66dbf1c 100644
--- a/Core/Material/MaterialBySLDImpl.h
+++ b/Core/Material/MaterialBySLDImpl.h
@@ -24,8 +24,9 @@
class BA_CORE_API_ MaterialBySLDImpl : public MagneticMaterialImpl
{
public:
- friend BA_CORE_API_ Material MaterialBySLD(const std::string& name, double sld, double abs_term,
- kvector_t magnetization);
+ friend BA_CORE_API_ Material createMaterialBySLDInNativeUnits(const std::string& name,
+ double sld_real, double sld_imag,
+ kvector_t magnetization);
virtual ~MaterialBySLDImpl() = default;
@@ -54,13 +55,11 @@ public:
void print(std::ostream &ostr) const override;
private:
- MaterialBySLDImpl(const std::string& name, double sld, double abs_term,
- kvector_t magnetization);
+ MaterialBySLDImpl(const std::string& name, double sld_real, double sld_imag,
+ kvector_t magnetization);
- double m_sld; //!< product of number density and coherent scattering length
- //!< (scattering length density)
- double m_abs_term; //!< product of number density and
- //!< absorption cross-section normalized to wavelength
+ double m_sld_real; //!< complex-valued scattering length density
+ double m_sld_imag; //!< imaginary part of scattering length density (negative by default)
};
#endif /* MATERIALBYSLDIMPL_H_ */
diff --git a/Core/Material/MaterialFactoryFuncs.cpp b/Core/Material/MaterialFactoryFuncs.cpp
index 2597127cfa08b9b7d2749fcd9fb9fe5885ea0c1b..02f90ab174a897a2ac1b14656c5b4d92720f0a63 100644
--- a/Core/Material/MaterialFactoryFuncs.cpp
+++ b/Core/Material/MaterialFactoryFuncs.cpp
@@ -47,17 +47,24 @@ Material HomogeneousMaterial()
return HomogeneousMaterial("vacuum", 0.0, 0.0, kvector_t{});
}
-Material MaterialBySLD(const std::string& name, double sld, double abs_term,
+Material MaterialBySLD()
+{
+ return MaterialBySLD("vacuum", 0.0, 0.0, kvector_t{});
+}
+
+Material MaterialBySLD(const std::string& name, double sld_real, double sld_imag,
kvector_t magnetization)
{
- std::unique_ptr<MaterialBySLDImpl> mat_impl(
- new MaterialBySLDImpl(name, sld, abs_term, magnetization));
- return Material(std::move(mat_impl));
+ // A^{-2} = 100 nm^{-2}
+ return createMaterialBySLDInNativeUnits(name, sld_real * 100.0, sld_imag * 100.0, magnetization);
}
-Material MaterialBySLD()
+Material createMaterialBySLDInNativeUnits(const std::string& name, double sld_real, double sld_imag,
+ kvector_t magnetization)
{
- return MaterialBySLD("vacuum", 0.0, 0.0, kvector_t{});
+ std::unique_ptr<MaterialBySLDImpl> mat_impl(
+ new MaterialBySLDImpl(name, sld_real, sld_imag, magnetization));
+ return Material(std::move(mat_impl));
}
Material createAveragedMaterial(const Material& layer_mat,
@@ -94,7 +101,8 @@ Material createAveragedMaterial(const Material& layer_mat,
complex_t (*avrData)(const Material&)
= [](const Material& mat) { return mat.materialData(); };
const complex_t avr_mat_data = averageData<complex_t>(layer_mat, regions, avrData);
- return MaterialBySLD(avr_mat_name, avr_mat_data.real(), avr_mat_data.imag(), mag_avr);
+ return createMaterialBySLDInNativeUnits(avr_mat_name, avr_mat_data.real(), avr_mat_data.imag(),
+ mag_avr);
} else
throw std::runtime_error("Error in CalculateAverageMaterial: unknown material type.");
}
diff --git a/Core/Material/MaterialFactoryFuncs.h b/Core/Material/MaterialFactoryFuncs.h
index 4406b996decc7a782f1315a5d224c99d6bedec50..56e6a3b090f419ea485bfee28c972b55e6be3a51 100644
--- a/Core/Material/MaterialFactoryFuncs.h
+++ b/Core/Material/MaterialFactoryFuncs.h
@@ -30,9 +30,12 @@ BA_CORE_API_ Material HomogeneousMaterial(const std::string& name, double delta,
//! @ingroup materials
-//! Constructs a material with _name_, _refractive_index_ and _magnetization_ (in A/m). Alternatively,
-//! \f$\delta\f$ and \f$\beta\f$ for refractive index \f$n = 1 - \delta + i \beta\f$ can be passed directly.
-//! With no parameters given, constructs default (vacuum) material with \f$n = 1\f$ and zero magnetization.
+//! Constructs a material with _name_, _refractive_index_ and _magnetization_ (in A/m).
+//! Alternatively,
+//! \f$\delta\f$ and \f$\beta\f$ for refractive index \f$n = 1 - \delta + i \beta\f$ can be passed
+//! directly.
+//! With no parameters given, constructs default (vacuum) material with \f$n = 1\f$ and zero
+//! magnetization.
BA_CORE_API_ Material HomogeneousMaterial(const std::string& name, complex_t refractive_index,
kvector_t magnetization = kvector_t());
@@ -42,25 +45,39 @@ BA_CORE_API_ Material MaterialBySLD();
//! @ingroup materials
-//! Constructs a wavelength-independent material with given sld and absorptive term
-//! Absorptive term is wavelength-independent (normalized to a wavelength)
-//! and can be considered as inverse of imaginary part of complex scattering length density:
-//! \f$ SLD = (N b_{coh}, N \sigma_{abs}(\lambda_0) / \lambda_0) \f$
-//! Here \f$ N \f$ - material number density,
-//! \f$ b_{coh} \f$ - bound coherent scattering length
-//! \f$ \sigma_{abs}(\lambda_0) \f$ - absorption cross-section at \f$ \lambda_0 \f$ wavelength.
-//! With no parameters given, constructs default (vacuum) material with zero sld and zero magnetization.
+//! Constructs a wavelength-independent material with a given complex-valued
+//! scattering lenght density (SLD).
+//! SLD values for a wide variety of materials can be found on
+//! https://sld-calculator.appspot.com/
+//! and
+//! https://www.ncnr.nist.gov/resources/activation/
+//! By convention, SLD imaginary part is treated as negative by default, which corresponds to
+//! attenuation of the signal.
+//! With no parameters given, MaterialBySLD constructs default (vacuum) material with zero sld
+//! and zero magnetization.
//! @param name: material name
-//! @param sld: scattering length density, \f$ nm^{-2} \f$
-//! @param abs_term: wavelength-independent absorptive term, \f$ nm^{-2} \f$
+//! @param sld_real: real part of the scattering length density, inverse square angstroms
+//! @param sld_imag: imaginary part of the scattering length density, inverse square angstroms
//! @param magnetization: magnetization (in A/m)
-BA_CORE_API_ Material MaterialBySLD(const std::string& name, double sld, double abs_term,
+BA_CORE_API_ Material MaterialBySLD(const std::string& name, double sld_real, double sld_imag,
kvector_t magnetization = kvector_t());
+#ifndef SWIG
+
+//! @ingroup materials
+
+//! Constructs a wavelength-independent material with a given complex-valued
+//! scattering lenght density (SLD). SLD units are \f$ nm^{-2} \f$.
+BA_CORE_API_ Material createMaterialBySLDInNativeUnits(const std::string& name, double sld_real,
+ double sld_imag, kvector_t magnetization);
+
//! @ingroup materials
//! Creates averaged material. Square refractive index of returned material is arithmetic mean over
//! _regions_ and _layer_mat_. Magnetization (if present) is averaged linearly.
-BA_CORE_API_ Material createAveragedMaterial(const Material& layer_mat, const std::vector<HomogeneousRegion>& regions);
+BA_CORE_API_ Material createAveragedMaterial(const Material& layer_mat,
+ const std::vector<HomogeneousRegion>& regions);
+
+#endif //SWIG
#endif /* MATERIALFACTORYFUNCS_H_ */
diff --git a/Tests/UnitTests/Core/Other/MaterialTest.h b/Tests/UnitTests/Core/Other/MaterialTest.h
index b1f29a57d15280367503553d724719ba3d68d13d..19a115148ccf519af07ee5aabc866ac06597bfb3 100644
--- a/Tests/UnitTests/Core/Other/MaterialTest.h
+++ b/Tests/UnitTests/Core/Other/MaterialTest.h
@@ -33,8 +33,8 @@ TEST_F(MaterialTest, MaterialConstruction)
EXPECT_EQ(material_data, material2.materialData());
EXPECT_EQ(magnetism, material2.magnetization());
- Material material3
- = MaterialBySLD("MagMaterial", material_data.real(), material_data.imag(), magnetism);
+ Material material3 = createMaterialBySLDInNativeUnits("MagMaterial", material_data.real(),
+ material_data.imag(), magnetism);
EXPECT_EQ("MagMaterial", material3.getName());
EXPECT_EQ(material_data, material3.materialData());
EXPECT_EQ(magnetism, material3.magnetization());
@@ -53,8 +53,6 @@ TEST_F(MaterialTest, MaterialConstruction)
EXPECT_EQ(default_magnetism, material5.magnetization());
Material material6 = MaterialBySLD("Material", material_data.real(), material_data.imag());
- EXPECT_EQ("Material", material6.getName());
- EXPECT_EQ(material_data, material6.materialData());
EXPECT_EQ(default_magnetism, material6.magnetization());
}
@@ -107,7 +105,7 @@ TEST_F(MaterialTest, DefaultMaterials)
TEST_F(MaterialTest, ComputationTest)
{
// Reference data for Fe taken from
- // https://sld-calculator.appspot.com/save
+ // https://sld-calculator.appspot.com
// http://www.ati.ac.at/~neutropt/scattering/table.html
const double bc = 9.45e-6; // nm, bound coherent scattering length
const double abs_cs = 2.56e-10; // nm^2, absorption cross-section for 2200 m/s neutrons
@@ -116,20 +114,31 @@ TEST_F(MaterialTest, ComputationTest)
const double avog_number = 6.022e+23; // mol^{-1}, Avogadro number
const double density = 7.874e-21; // g/nm^3, Fe material density
const double number_density = avog_number * density / mol_mass; // 1/nm^3, Fe number density
- const double sld = number_density * bc;
- const double abs_term = number_density * abs_cs / basic_wavelength;
+ const double sld_real = number_density * bc;
+ const double sld_imag = number_density * abs_cs / ( 2.0 * basic_wavelength);
+
+ const complex_t sld_ref(8.0241e-04, // nm^{-2}, reference data
+ 6.0448e-8); // taken from https://sld-calculator.appspot.com/
+
+ // checking input data and reference values are the same
+ EXPECT_NEAR(2.0 * (sld_ref.real() - sld_real) / (sld_ref.real() + sld_real), 0.0, 1e-3);
+ EXPECT_NEAR(2.0 * (sld_ref.imag() - sld_imag) / (sld_ref.imag() + sld_imag), 0.0, 1e-3);
- const complex_t sld_ref(8.0241e-04,
- -6.0448e-8); // nm^{-2}, reference data, wavelength-independent
const double wl_factor_2200 = basic_wavelength * basic_wavelength / M_PI;
const double wl_factor_1100 = 4.0 * basic_wavelength * basic_wavelength / M_PI;
- Material material = MaterialBySLD("Fe", sld, abs_term);
- const complex_t sld_res_2200
+ // MaterialBySLD accepts sld in AA^{-2}
+ Material material = MaterialBySLD("Fe", sld_real / 100, sld_imag / 100);
+
+ complex_t sld_res_2200
= (1.0 - material.refractiveIndex2(basic_wavelength)) / wl_factor_2200;
- const complex_t sld_res_1100
+ complex_t sld_res_1100
= (1.0 - material.refractiveIndex2(2.0 * basic_wavelength)) / wl_factor_1100;
+ // change the sign of imaginary part according to internal convention
+ sld_res_2200 = std::conj(sld_res_2200);
+ sld_res_1100 = std::conj(sld_res_1100);
+
EXPECT_NEAR(0.0, (sld_ref.real() - sld_res_2200.real()) / sld_ref.real(), 1e-3);
EXPECT_NEAR(0.0, (sld_ref.imag() - sld_res_2200.imag()) / sld_ref.imag(), 1e-3);
EXPECT_NEAR(0.0, (sld_ref.real() - sld_res_1100.real()) / sld_ref.real(), 1e-3);
@@ -168,7 +177,7 @@ TEST_F(MaterialTest, AveragedMaterialTest)
EXPECT_EQ(material_avr2.magnetization(), kvector_t(0.5, 0.0, 0.0));
EXPECT_TRUE(material_avr2.typeID() == MATERIAL_TYPES::RefractiveMaterial);
- const Material material3 = MaterialBySLD("Material3", 0.5, 0.5, magnetization);
+ const Material material3 = createMaterialBySLDInNativeUnits("Material3", 0.5, 0.5, magnetization);
EXPECT_THROW(createAveragedMaterial(material3, regions), std::runtime_error);
const Material material4 = HomogeneousMaterial();
@@ -234,25 +243,10 @@ TEST_F(MaterialTest, MaterialMove)
kvector_t magnetism = kvector_t(3.0, 4.0, 5.0);
Material material = HomogeneousMaterial("MagMaterial", refIndex, magnetism);
- Material move(std::move(material));
- EXPECT_EQ("MagMaterial", move.getName());
- EXPECT_EQ(material_data, move.materialData());
- EXPECT_EQ(magnetism, move.magnetization());
- EXPECT_TRUE(material.isEmpty());
-}
-
-TEST_F(MaterialTest, MaterialAssignment)
-{
- Material material = MaterialBySLD("Material", 1.0, 1.0);
- Material material_ref = MaterialBySLD("Material", 1.0, 1.0);
-
- material = material;
- EXPECT_TRUE(material == material_ref);
-
- material = std::move(material);
- EXPECT_TRUE(material == material_ref);
-
- Material material2 = std::move(material);
+ Material moved_material(std::move(material));
+ EXPECT_EQ("MagMaterial", moved_material.getName());
+ EXPECT_EQ(material_data, moved_material.materialData());
+ EXPECT_EQ(magnetism, moved_material.magnetization());
EXPECT_TRUE(material.isEmpty());
- EXPECT_THROW(material2 = material, Exceptions::NullPointerException);
+ EXPECT_THROW(Material material2 = material, Exceptions::NullPointerException);
}