Implement Lorentzian peak shape and refactor peak shapes

Core/Aggregate/IPeakShape.cpp

@@ -17,25 +17,40 @@
 
 IPeakShape::~IPeakShape() =default;
 
-GaussPeakShape::GaussPeakShape(double domainsize)
-    : m_domainsize(domainsize)
+GaussPeakShape::GaussPeakShape(double max_intensity, double domainsize)
+    : m_max_intensity(max_intensity)
+    , m_domainsize(domainsize)
 {}
 
 GaussPeakShape::~GaussPeakShape() =default;
 
 GaussPeakShape* GaussPeakShape::clone() const
 {
-    return new GaussPeakShape(m_domainsize);
+    return new GaussPeakShape(m_max_intensity, m_domainsize);
 }
 
 double GaussPeakShape::evaluate(const kvector_t q) const
 {
     double q_norm = q.mag2();
     double exponent = -q_norm*m_domainsize*m_domainsize/2.0;
-    return m_domainsize * std::sqrt(M_TWOPI) * std::exp(exponent);
+    return m_max_intensity * std::exp(exponent);
 }
 
-double GaussPeakShape::thickness_z() const
+LorentzPeakShape::LorentzPeakShape(double max_intensity, double domainsize)
+    : m_max_intensity(max_intensity)
+    , m_domainsize(domainsize)
+{}
+
+LorentzPeakShape::~LorentzPeakShape() =default;
+
+LorentzPeakShape *LorentzPeakShape::clone() const
 {
-    return m_domainsize;
+    return new LorentzPeakShape(m_max_intensity, m_domainsize);
+}
+
+double LorentzPeakShape::evaluate(const kvector_t q) const
+{
+    double q_norm = q.mag2();
+    double lorentz = 1.0 / (1.0 + m_domainsize*m_domainsize*q_norm);
+    return m_max_intensity * lorentz * lorentz;
 }

Core/Aggregate/IPeakShape.h

@@ -31,9 +31,6 @@ public:
 
     //! Evaluates the peak shape at displacement q from the center at 0
     virtual double evaluate(const kvector_t q) const=0;
-
-    //! Returns the thickness in the z-direction
-    virtual double thickness_z() const=0;
 };
 
 
@@ -44,7 +41,7 @@ public:
 class BA_CORE_API_ GaussPeakShape : public IPeakShape
 {
 public:
-    GaussPeakShape(double domainsize);
+    GaussPeakShape(double max_intensity, double domainsize);
     ~GaussPeakShape() override;
 
     GaussPeakShape* clone() const override;
@@ -52,9 +49,28 @@ public:
     void accept(INodeVisitor* visitor) const override { visitor->visit(this); }
 
     double evaluate(const kvector_t q) const override;
+private:
+    double m_max_intensity;
+    double m_domainsize;
+};
+
+//! Class that implements a Lorentzian peak shape of a Bragg peak.
+//!
+//! @ingroup samples_internal
 
-    double thickness_z() const override;
+class BA_CORE_API_ LorentzPeakShape : public IPeakShape
+{
+public:
+    LorentzPeakShape(double max_intensity, double domainsize);
+    ~LorentzPeakShape() override;
+
+    LorentzPeakShape* clone() const override;
+
+    void accept(INodeVisitor* visitor) const override { visitor->visit(this); }
+
+    double evaluate(const kvector_t q) const override;
 private:
+    double m_max_intensity;
     double m_domainsize;
 };
 

Core/Aggregate/InterferenceFunction3DLattice.cpp

@@ -73,15 +73,6 @@ const Lattice&InterferenceFunction3DLattice::lattice() const
     return m_lattice;
 }
 
-double InterferenceFunction3DLattice::getParticleDensity() const
-{
-    double v = m_lattice.volume();
-    if (!mP_peak_shape || v<=0.0)
-        return 0.0;
-    double t = mP_peak_shape->thickness_z();
-    return t/v;
-}
-
 std::vector<const INode*> InterferenceFunction3DLattice::getChildren() const
 {
     return {};

Core/Aggregate/InterferenceFunction3DLattice.h

@@ -41,8 +41,6 @@ public:
 
     const Lattice& lattice() const;
 
-    double getParticleDensity() const final;
-
     bool supportsMultilayer() const override { return false; }
 
     std::vector<const INode*> getChildren() const override;

auto/Wrap/libBornAgainCore.py

@@ -6514,6 +6514,14 @@ class FitObjective(_object):
         return _libBornAgainCore.FitObjective_relativeDifference(self, i_item)
+    def absoluteDifference(self, i_item=0):
+        """
+        absoluteDifference(FitObjective self, size_t i_item=0) -> SimulationResult
+        absoluteDifference(FitObjective self) -> SimulationResult
+        """
+        return _libBornAgainCore.FitObjective_absoluteDifference(self, i_item)
+
+
     def initPrint(self, every_nth):
         """
         initPrint(FitObjective self, int every_nth)
@@ -19369,18 +19377,6 @@ class IPeakShape(ISample):
         """
         return _libBornAgainCore.IPeakShape_evaluate(self, q)
-
-    def thickness_z(self):
-        """
-        thickness_z(IPeakShape self) -> double
-
-        virtual double IPeakShape::thickness_z() const =0
-
-        Returns the thickness in the z-direction. 
-
-        """
-        return _libBornAgainCore.IPeakShape_thickness_z(self)
-
 IPeakShape_swigregister = _libBornAgainCore.IPeakShape_swigregister
 IPeakShape_swigregister(IPeakShape)
@@ -19404,14 +19400,14 @@ class GaussPeakShape(IPeakShape):
     __getattr__ = lambda self, name: _swig_getattr(self, GaussPeakShape, name)
     __repr__ = _swig_repr
-    def __init__(self, domainsize):
+    def __init__(self, max_intensity, domainsize):
         """
-        __init__(GaussPeakShape self, double domainsize) -> GaussPeakShape
+        __init__(GaussPeakShape self, double max_intensity, double domainsize) -> GaussPeakShape
         GaussPeakShape::GaussPeakShape(double domainsize)
         """
-        this = _libBornAgainCore.new_GaussPeakShape(domainsize)
+        this = _libBornAgainCore.new_GaussPeakShape(max_intensity, domainsize)
         try:
             self.this.append(this)
         except __builtin__.Exception:
@@ -19454,20 +19450,69 @@ class GaussPeakShape(IPeakShape):
         """
         return _libBornAgainCore.GaussPeakShape_evaluate(self, q)
-    def thickness_z(self):
+GaussPeakShape_swigregister = _libBornAgainCore.GaussPeakShape_swigregister
+GaussPeakShape_swigregister(GaussPeakShape)
+
+class LorentzPeakShape(IPeakShape):
+    """Proxy of C++ LorentzPeakShape class."""
+
+    __swig_setmethods__ = {}
+    for _s in [IPeakShape]:
+        __swig_setmethods__.update(getattr(_s, '__swig_setmethods__', {}))
+    __setattr__ = lambda self, name, value: _swig_setattr(self, LorentzPeakShape, name, value)
+    __swig_getmethods__ = {}
+    for _s in [IPeakShape]:
+        __swig_getmethods__.update(getattr(_s, '__swig_getmethods__', {}))
+    __getattr__ = lambda self, name: _swig_getattr(self, LorentzPeakShape, name)
+    __repr__ = _swig_repr
+
+    def __init__(self, max_intensity, domainsize):
+        """__init__(LorentzPeakShape self, double max_intensity, double domainsize) -> LorentzPeakShape"""
+        this = _libBornAgainCore.new_LorentzPeakShape(max_intensity, domainsize)
+        try:
+            self.this.append(this)
+        except __builtin__.Exception:
+            self.this = this
+    __swig_destroy__ = _libBornAgainCore.delete_LorentzPeakShape
+    __del__ = lambda self: None
+
+    def clone(self):
+        """
+        clone(LorentzPeakShape self) -> LorentzPeakShape
+
+        virtual IPeakShape* IPeakShape::clone() const =0
+
+        Returns a clone of this  ISample object. 
+
+        """
+        return _libBornAgainCore.LorentzPeakShape_clone(self)
+
+    def accept(self, visitor):
         """
-        thickness_z(GaussPeakShape self) -> double
-        double GaussPeakShape::thickness_z() const override
-        Returns the thickness in the z-direction. 
+        accept(LorentzPeakShape self, INodeVisitor visitor)
+        virtual void INode::accept(INodeVisitor *visitor) const =0
+        Calls the  INodeVisitor's visit method. 
         """
-        return _libBornAgainCore.GaussPeakShape_thickness_z(self)
-GaussPeakShape_swigregister = _libBornAgainCore.GaussPeakShape_swigregister
-GaussPeakShape_swigregister(GaussPeakShape)
+        return _libBornAgainCore.LorentzPeakShape_accept(self, visitor)
+
+    def evaluate(self, q):
+        """
+        evaluate(LorentzPeakShape self, kvector_t q) -> double
+
+        virtual double IPeakShape::evaluate(const kvector_t q) const =0
+
+        Evaluates the peak shape at displacement q from the center at 0. 
+
+        """
+        return _libBornAgainCore.LorentzPeakShape_evaluate(self, q)
+
+LorentzPeakShape_swigregister = _libBornAgainCore.LorentzPeakShape_swigregister
+LorentzPeakShape_swigregister(LorentzPeakShape)
 class IResolutionFunction2D(ICloneable, INode):
     """
@@ -21311,18 +21356,6 @@ class InterferenceFunction3DLattice(IInterferenceFunction):
         return _libBornAgainCore.InterferenceFunction3DLattice_lattice(self)
-    def getParticleDensity(self):
-        """
-        getParticleDensity(InterferenceFunction3DLattice self) -> double
-
-        double InterferenceFunction3DLattice::getParticleDensity() const final
-
-        If defined by this interference function's parameters, returns the particle density (per area). Otherwise, returns zero or a user-defined value 
-
-        """
-        return _libBornAgainCore.InterferenceFunction3DLattice_getParticleDensity(self)
-
-
     def supportsMultilayer(self):
         """
         supportsMultilayer(InterferenceFunction3DLattice self) -> bool