diff --git a/App/src/StandardSamples.cpp b/App/src/StandardSamples.cpp
index 482e2c69b800eb6597c858fc5863b4936d0e21d1..a1216715abc9e477947738d7e426987f5c5968db 100644
--- a/App/src/StandardSamples.cpp
+++ b/App/src/StandardSamples.cpp
@@ -595,7 +595,6 @@ ISample *StandardSamples::IsGISAXS6_lattice()
kvector_t position_2(5.0*Units::nanometer, 5.0*Units::nanometer, 0.0);
Particle *p_particle_2 = new Particle(n_particle, new FormFactorDecoratorPositionFactor(ff_cyl, position_2));
particle_decoration.addParticle( p_particle_2, 0.0, 1.0 );
- particle_decoration.addInterferenceFunction(p_interference_function->clone());
LayerDecorator air_layer_decorator(air_layer, particle_decoration);
p_multi_layer->addLayer(air_layer_decorator);
diff --git a/App/src/TestIsGISAXS6.cpp b/App/src/TestIsGISAXS6.cpp
index 5d39310da5d5eb68628a06a5133fb3fdaef698e8..2e1e714326062ff8f686fcdd7fab5d5881e5fbdf 100644
--- a/App/src/TestIsGISAXS6.cpp
+++ b/App/src/TestIsGISAXS6.cpp
@@ -25,6 +25,12 @@ void TestIsGISAXS6::execute()
experiment.setDetectorParameters(100, 0.0*Units::degree, 2.0*Units::degree, 100, 0.0*Units::degree, 2.0*Units::degree, true);
experiment.setBeamParameters(1.0*Units::angstrom, -0.2*Units::degree, 0.0*Units::degree);
+ SimulationParameters sim_params;
+ sim_params.me_framework = SimulationParameters::DWBA;
+ sim_params.me_if_approx = SimulationParameters::LMA;
+ sim_params.me_lattice_type = SimulationParameters::LATTICE;
+
+ experiment.setSimulationParameters(sim_params);
// normal lattice
MultiLayer *p_sample = dynamic_cast<MultiLayer *>(SampleFactory::instance().createItem("IsGISAXS6_lattice"));
experiment.setSample(*p_sample);
diff --git a/Core/Algorithms/inc/DecouplingApproximationStrategy.h b/Core/Algorithms/inc/DecouplingApproximationStrategy.h
index de904b8cf973b751a5794cf55d2d834ebbc4a5b6..34b8894ad738f3327f417a84d1666dfe606f15e6 100644
--- a/Core/Algorithms/inc/DecouplingApproximationStrategy.h
+++ b/Core/Algorithms/inc/DecouplingApproximationStrategy.h
@@ -20,7 +20,7 @@
class DecouplingApproximationStrategy : public IInterferenceFunctionStrategy
{
public:
- DecouplingApproximationStrategy();
+ DecouplingApproximationStrategy(SimulationParameters sim_params);
virtual ~DecouplingApproximationStrategy() {}
virtual void init(const SafePointerVector<FormFactorInfo> &form_factor_infos,
diff --git a/Core/Algorithms/inc/IInterferenceFunctionStrategy.h b/Core/Algorithms/inc/IInterferenceFunctionStrategy.h
index 5742a0d9299e4277b1391f6457ef23c2aa3ca3d7..860efda339d6f35fa919f178d681eeb64ecb97c9 100644
--- a/Core/Algorithms/inc/IInterferenceFunctionStrategy.h
+++ b/Core/Algorithms/inc/IInterferenceFunctionStrategy.h
@@ -26,14 +26,25 @@
class IInterferenceFunctionStrategy
{
public:
- virtual ~IInterferenceFunctionStrategy() {};
+ IInterferenceFunctionStrategy(SimulationParameters sim_params)
+ : m_sim_params(sim_params) {};
+ virtual ~IInterferenceFunctionStrategy() {}
virtual void init(const SafePointerVector<FormFactorInfo> &form_factor_infos,
const SafePointerVector<IInterferenceFunction> &ifs);
virtual double evaluate(const cvector_t &k_i, const Bin1DCVector &k_f_bin,
double alpha_i, double alpha_f) const=0;
protected:
- SafePointerVector<FormFactorInfo> m_ff_infos; //!< Form factor info
- SafePointerVector<IInterferenceFunction> m_ifs; //!< Interference functions
+ //! calculate mean form factor, possibly including their position information
+ complex_t meanFormFactor(const cvector_t &k_i, const Bin1DCVector &k_f_bin,
+ double alpha_i, double alpha_f, bool use_position=false) const;
+ //! calculate mean squared form factor
+ double meanSquaredFormFactor(const cvector_t &k_i, const Bin1DCVector &k_f_bin,
+ double alpha_i, double alpha_f) const;
+ //! get q-vector from k_i and the bin of k_f
+ cvector_t getQ(const cvector_t &k_i, const Bin1DCVector &k_f_bin) const;
+ SafePointerVector<FormFactorInfo> m_ff_infos; //!< form factor info
+ SafePointerVector<IInterferenceFunction> m_ifs; //!< interference functions
+ SimulationParameters m_sim_params; //!< simulation parameters
};
inline void IInterferenceFunctionStrategy::init(
@@ -44,4 +55,39 @@ inline void IInterferenceFunctionStrategy::init(
m_ifs = ifs;
}
+inline complex_t IInterferenceFunctionStrategy::meanFormFactor(const cvector_t &k_i,
+ const Bin1DCVector &k_f_bin, double alpha_i, double alpha_f, bool use_position) const
+{
+ complex_t result;
+ for (SafePointerVector<FormFactorInfo>::const_iterator it=m_ff_infos.begin();
+ it != m_ff_infos.end(); ++it) {
+ complex_t ff_value = (*it)->mp_ff->evaluate(k_i, k_f_bin, alpha_i, alpha_f);
+ if (use_position) {
+ cvector_t q = getQ(k_i, k_f_bin);
+ complex_t phase = q.x()*(*it)->m_pos_x + q.y()*(*it)->m_pos_y;
+ ff_value *= std::exp(complex_t(0.0, 1.0)*phase);
+ }
+ result += ff_value;
+ }
+ return result;
+}
+
+inline double IInterferenceFunctionStrategy::meanSquaredFormFactor(const cvector_t &k_i,
+ const Bin1DCVector &k_f_bin, double alpha_i, double alpha_f) const
+{
+ double result;
+ for (SafePointerVector<FormFactorInfo>::const_iterator it=m_ff_infos.begin();
+ it != m_ff_infos.end(); ++it) {
+ complex_t ff_value = (*it)->mp_ff->evaluate(k_i, k_f_bin, alpha_i, alpha_f);
+ result += std::norm(ff_value);
+ }
+ return result;
+}
+
+inline cvector_t IInterferenceFunctionStrategy::getQ(const cvector_t& k_i,
+ const Bin1DCVector& k_f_bin) const
+{
+ return k_i - k_f_bin.getMidPoint();
+}
+
#endif /* IINTERFERENCEFUNCTIONSTRATEGY_H_ */
diff --git a/Core/Algorithms/inc/IsGISAXSMorphologyFileStrategy.h b/Core/Algorithms/inc/IsGISAXSMorphologyFileStrategy.h
index c7c731c817710d5b03755701111db0be34dc213b..008ee0c1e5128374271e0badfc0b6bc23014e067 100644
--- a/Core/Algorithms/inc/IsGISAXSMorphologyFileStrategy.h
+++ b/Core/Algorithms/inc/IsGISAXSMorphologyFileStrategy.h
@@ -25,7 +25,7 @@
class IsGISAXSMorphologyFileStrategy : public IInterferenceFunctionStrategy
{
public:
- IsGISAXSMorphologyFileStrategy();
+ IsGISAXSMorphologyFileStrategy(SimulationParameters sim_params);
virtual ~IsGISAXSMorphologyFileStrategy() {}
virtual void init(const SafePointerVector<FormFactorInfo> &form_factor_infos,
diff --git a/Core/Algorithms/inc/LocalMonodisperseApproximationStrategy.h b/Core/Algorithms/inc/LocalMonodisperseApproximationStrategy.h
index 542fa2ef8feb26d4c3d2c59b1f805314d154e93e..514826d9cdab183cb97ed180b3c79871082f054d 100644
--- a/Core/Algorithms/inc/LocalMonodisperseApproximationStrategy.h
+++ b/Core/Algorithms/inc/LocalMonodisperseApproximationStrategy.h
@@ -19,7 +19,7 @@
class LocalMonodisperseApproximationStrategy : public IInterferenceFunctionStrategy
{
public:
- LocalMonodisperseApproximationStrategy();
+ LocalMonodisperseApproximationStrategy(SimulationParameters sim_params);
virtual ~LocalMonodisperseApproximationStrategy() {}
virtual void init(const SafePointerVector<FormFactorInfo> &form_factor_infos,
diff --git a/Core/Algorithms/inc/SizeSpacingCorrelationApproximationStrategy.h b/Core/Algorithms/inc/SizeSpacingCorrelationApproximationStrategy.h
index 9c9f1f3d45d6709863ed575988b96b0306e7679f..e3623c9bf58d369c47b4e6c77f01cfb82d8e8c81 100644
--- a/Core/Algorithms/inc/SizeSpacingCorrelationApproximationStrategy.h
+++ b/Core/Algorithms/inc/SizeSpacingCorrelationApproximationStrategy.h
@@ -20,7 +20,7 @@
class SizeSpacingCorrelationApproximationStrategy : public IInterferenceFunctionStrategy
{
public:
- SizeSpacingCorrelationApproximationStrategy(double kappa);
+ SizeSpacingCorrelationApproximationStrategy(SimulationParameters sim_params, double kappa);
virtual ~SizeSpacingCorrelationApproximationStrategy() {}
virtual void init(const SafePointerVector<FormFactorInfo> &form_factor_infos,
diff --git a/Core/Algorithms/src/DecouplingApproximationStrategy.cpp b/Core/Algorithms/src/DecouplingApproximationStrategy.cpp
index 767bd25c0bd82672c042e40ab502d96f385788fb..37dc0cebd3c813ce4afc2c02100aea6dfac0bfdb 100644
--- a/Core/Algorithms/src/DecouplingApproximationStrategy.cpp
+++ b/Core/Algorithms/src/DecouplingApproximationStrategy.cpp
@@ -1,7 +1,8 @@
#include "DecouplingApproximationStrategy.h"
#include "Exceptions.h"
-DecouplingApproximationStrategy::DecouplingApproximationStrategy()
+DecouplingApproximationStrategy::DecouplingApproximationStrategy(SimulationParameters sim_params)
+: IInterferenceFunctionStrategy(sim_params)
{
}
diff --git a/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp b/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp
index e8975b17f316fb93c8f722d0ba8f828e42fec5c9..5f84e5abff0c417db9cbfcc14bec118937f16fcf 100644
--- a/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp
+++ b/Core/Algorithms/src/IsGISAXSMorphologyFileStrategy.cpp
@@ -2,8 +2,9 @@
#include <algorithm>
-IsGISAXSMorphologyFileStrategy::IsGISAXSMorphologyFileStrategy()
-: m_win_x(0.0)
+IsGISAXSMorphologyFileStrategy::IsGISAXSMorphologyFileStrategy(SimulationParameters sim_params)
+: IInterferenceFunctionStrategy(sim_params)
+, m_win_x(0.0)
, m_win_y(0.0)
{
}
diff --git a/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp b/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp
index 7ba5332df5e5732a977f60c0dcd0ac70e11ba816..6a874ca89c53ded3be89a55d8ac894cc64ad5052 100644
--- a/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp
+++ b/Core/Algorithms/src/LocalMonodisperseApproximationStrategy.cpp
@@ -1,7 +1,8 @@
#include "LocalMonodisperseApproximationStrategy.h"
#include "Exceptions.h"
-LocalMonodisperseApproximationStrategy::LocalMonodisperseApproximationStrategy()
+LocalMonodisperseApproximationStrategy::LocalMonodisperseApproximationStrategy(SimulationParameters sim_params)
+: IInterferenceFunctionStrategy(sim_params)
{
}
@@ -11,7 +12,7 @@ void LocalMonodisperseApproximationStrategy::init(
{
IInterferenceFunctionStrategy::init(form_factor_infos, ifs);
if (!checkVectorSizes()) {
- throw ClassInitializationException("Wrong number of formfactors or interference functions for Decoupling Approximation.");
+ throw ClassInitializationException("Wrong number of formfactors or interference functions for Local Monodisperse Approximation.");
}
}
@@ -19,11 +20,24 @@ double LocalMonodisperseApproximationStrategy::evaluate(const cvector_t& k_i,
const Bin1DCVector& k_f_bin, double alpha_i, double alpha_f) const
{
double intensity = 0.0;
- for (size_t i=0; i<m_ff_infos.size(); ++i) {
- complex_t ff = m_ff_infos[i]->mp_ff->evaluate(k_i, k_f_bin, alpha_i, alpha_f);
- double itf_function = m_ifs[i]->evaluate(k_i-k_f_bin.getMidPoint());
- double fraction = m_ff_infos[i]->m_abundance;
- intensity += fraction*(itf_function*std::norm(ff));
+ cvector_t q = getQ(k_i, k_f_bin);
+ if (m_sim_params.me_lattice_type==SimulationParameters::LATTICE) {
+ complex_t amplitude(0.0, 0.0);
+ double mean_squared_ff = meanSquaredFormFactor(k_i, k_f_bin, alpha_i, alpha_f);
+ for (SafePointerVector<FormFactorInfo>::const_iterator it=m_ff_infos.begin();
+ it != m_ff_infos.end(); ++it) {
+ complex_t phase = q.x()*(*it)->m_pos_x + q.y()*(*it)->m_pos_y;
+ amplitude += std::sqrt(mean_squared_ff)*std::exp(complex_t(0.0, 1.0)*phase);
+ }
+ intensity = std::norm(amplitude)*m_ifs[0]->evaluate(k_i-k_f_bin.getMidPoint());
+ }
+ else {
+ for (size_t i=0; i<m_ff_infos.size(); ++i) {
+ complex_t ff = m_ff_infos[i]->mp_ff->evaluate(k_i, k_f_bin, alpha_i, alpha_f);
+ double itf_function = m_ifs[i]->evaluate(k_i-k_f_bin.getMidPoint());
+ double fraction = m_ff_infos[i]->m_abundance;
+ intensity += fraction*(itf_function*std::norm(ff));
+ }
}
return intensity;
}
@@ -32,5 +46,8 @@ bool LocalMonodisperseApproximationStrategy::checkVectorSizes()
{
size_t n_ffs = m_ff_infos.size();
size_t n_ifs = m_ifs.size();
+ if (m_sim_params.me_lattice_type==SimulationParameters::LATTICE) {
+ return (n_ffs>0 && n_ifs==1);
+ }
return (n_ffs>0 && n_ifs==n_ffs);
}
diff --git a/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp b/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp
index 5cde6340fc577e0eafb3856ddf790ca102f7b266..2e6e92f2a7a8165525ab50c47daa8a00730f73a0 100644
--- a/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp
+++ b/Core/Algorithms/src/SizeSpacingCorrelationApproximationStrategy.cpp
@@ -2,8 +2,9 @@
#include "InterferenceFunction1DParaCrystal.h"
SizeSpacingCorrelationApproximationStrategy::SizeSpacingCorrelationApproximationStrategy(
- double kappa)
-: m_mean_radius(0.0)
+ SimulationParameters sim_params, double kappa)
+: IInterferenceFunctionStrategy(sim_params)
+, m_mean_radius(0.0)
, m_kappa(kappa)
{
}
@@ -14,7 +15,8 @@ void SizeSpacingCorrelationApproximationStrategy::init(
{
IInterferenceFunctionStrategy::init(form_factor_infos, ifs);
if (!checkVectorSizes()) {
- throw ClassInitializationException("Wrong number of formfactors or interference functions for Decoupling Approximation.");
+ throw ClassInitializationException("Wrong number of formfactors"
+ " or interference functions for Size-Spacing Correlation Approximation.");
}
initMeanRadius();
}
diff --git a/Core/Algorithms/src/StrategyBuilder.cpp b/Core/Algorithms/src/StrategyBuilder.cpp
index f175e5181b1e5cccce8ef3cd0b5bf75d9b721cbf..f23db3bc2615394fa6a007bc093b7561d3374673 100644
--- a/Core/Algorithms/src/StrategyBuilder.cpp
+++ b/Core/Algorithms/src/StrategyBuilder.cpp
@@ -44,10 +44,10 @@ IInterferenceFunctionStrategy* LayerDecoratorStrategyBuilder::createStrategy()
switch (m_sim_params.me_if_approx)
{
case SimulationParameters::DA:
- p_result = new DecouplingApproximationStrategy();
+ p_result = new DecouplingApproximationStrategy(m_sim_params);
break;
case SimulationParameters::LMA:
- p_result = new LocalMonodisperseApproximationStrategy();
+ p_result = new LocalMonodisperseApproximationStrategy(m_sim_params);
break;
case SimulationParameters::SSCA:
{
@@ -60,7 +60,7 @@ IInterferenceFunctionStrategy* LayerDecoratorStrategyBuilder::createStrategy()
throw Exceptions::ClassInitializationException(
"SSCA requires a strictly positive coupling value");
}
- p_result = new SizeSpacingCorrelationApproximationStrategy(kappa);
+ p_result = new SizeSpacingCorrelationApproximationStrategy(m_sim_params, kappa);
break;
}
default:
diff --git a/Examples/IsGISAXS_examples/ex-6/this_lattice.ima b/Examples/IsGISAXS_examples/ex-6/this_lattice.ima
index fe0547b11a3d346619c68b6b19d5a6e598f25844..e3f282c79e76d3d04e6bc87225f665a46667ca37 100644
--- a/Examples/IsGISAXS_examples/ex-6/this_lattice.ima
+++ b/Examples/IsGISAXS_examples/ex-6/this_lattice.ima
@@ -1,100 +1,100 @@
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