diff --git a/App/inc/TestDWBAFormFactor.h b/App/inc/TestDWBAFormFactor.h
index cdd187307bbc73894abec2f7f7b7fdc73cd8522e..b50c98cab89ebf142e54a31de369ae17baa594ce 100644
--- a/App/inc/TestDWBAFormFactor.h
+++ b/App/inc/TestDWBAFormFactor.h
@@ -36,6 +36,7 @@ private:
complex_t reflection_fresnel(double alpha_i);
complex_t transmission_fresnel(double alpha_i);
+void initialize_angles_sine(NamedVector<double> *p_axis, double start, double end, size_t size);
#endif /* TESTDWBAFORMFACTOR_H_ */
diff --git a/App/src/TestDWBAFormFactor.cpp b/App/src/TestDWBAFormFactor.cpp
index babba7f699be27375da98a36d0edd1f97174e2a3..8f8ccd78c42c82b4a3d41313638fea7b66d544fb 100644
--- a/App/src/TestDWBAFormFactor.cpp
+++ b/App/src/TestDWBAFormFactor.cpp
@@ -7,6 +7,7 @@
#include "TestDWBAFormFactor.h"
#include "Types.h"
+#include "Units.h"
#include "TCanvas.h"
#include "TH2.h"
@@ -19,13 +20,15 @@
TestDWBAFormFactor::TestDWBAFormFactor()
- : m_dwba_ff(new FormFactorCylinder(50.0, 50.0))
+ : m_dwba_ff(new FormFactorCylinder(5*Units::nanometer, 5*Units::nanometer))
{
m_dwba_ff.setReflectionFunction(new DoubleToComplexFunctionWrapper(reflection_fresnel));
m_dwba_ff.setTransmissionFunction(new DoubleToComplexFunctionWrapper(transmission_fresnel));
mp_intensity_output = new OutputData<double>();
- NamedVectorBase *p_y_axis = new NamedVector<double>(std::string("detector y-axis"), 0.0, 2.0, 100);
- NamedVectorBase *p_z_axis = new NamedVector<double>(std::string("detector z-axis"), 0.0, 2.0, 100);
+ NamedVector<double> *p_y_axis = new NamedVector<double>(std::string("detector y-axis"));
+ initialize_angles_sine(p_y_axis, 0.0, 2.0, 100);
+ NamedVector<double> *p_z_axis = new NamedVector<double>(std::string("detector z-axis"));
+ initialize_angles_sine(p_z_axis, 0.0, 2.0, 100);
mp_intensity_output->addAxis(p_y_axis);
mp_intensity_output->addAxis(p_z_axis);
}
@@ -40,19 +43,21 @@ void TestDWBAFormFactor::execute()
MultiIndex& index = mp_intensity_output->getIndex();
NamedVector<double> *p_y_axis = dynamic_cast<NamedVector<double>*>(mp_intensity_output->getAxis("detector y-axis"));
NamedVector<double> *p_z_axis = dynamic_cast<NamedVector<double>*>(mp_intensity_output->getAxis("detector z-axis"));
- double lambda = 1.0;
+ double lambda = 1*Units::angstrom;
double alpha_i = 0.2*M_PI/180.0;
+ complex_t n_island(1.0-6e-4, +2e-8);
+ double normalizing_factor = std::norm((complex_t(1.0,0.0) - n_island*n_island)*M_PI/lambda/lambda);
kvector_t k_i;
k_i.setLambdaAlphaPhi(lambda, -alpha_i, 0.0);
while (!index.endPassed())
{
- size_t index_y = index.getCoordinate("detector y-axis");
- size_t index_z = index.getCoordinate("detector z-axis");
+ size_t index_y = index.getCurrentIndexOfAxis("detector y-axis");
+ size_t index_z = index.getCurrentIndexOfAxis("detector z-axis");
double phi_f = M_PI*(*p_y_axis)[index_y]/180.0;
double alpha_f = M_PI*(*p_z_axis)[index_z]/180.0;
kvector_t k_f;
k_f.setLambdaAlphaPhi(lambda, alpha_f, phi_f);
- mp_intensity_output->currentValue() = std::pow(std::abs(m_dwba_ff.evaluate(k_i, k_f)),2);
+ mp_intensity_output->currentValue() = normalizing_factor*std::pow(std::abs(m_dwba_ff.evaluate(k_i, k_f)),2);
++index;
}
draw();
@@ -82,8 +87,8 @@ void TestDWBAFormFactor::draw()
while (!index.endPassed())
{
- size_t index_y = index.getCoordinate("detector y-axis");
- size_t index_z = index.getCoordinate("detector z-axis");
+ size_t index_y = index.getCurrentIndexOfAxis("detector y-axis");
+ size_t index_z = index.getCurrentIndexOfAxis("detector z-axis");
double x_value = (*p_y_axis)[index_y];
double y_value = (*p_z_axis)[index_z];
double z_value = mp_intensity_output->currentValue();
@@ -94,14 +99,15 @@ void TestDWBAFormFactor::draw()
gStyle->SetPalette(1);
gStyle->SetOptStat(0);
gPad->SetLogz();
- p_hist2D->SetMinimum(1e5);
- p_hist2D->Draw("CONT4");
+ gPad->SetRightMargin(0.12);
+ p_hist2D->SetMinimum(1.0);
+ p_hist2D->Draw("CONT4 Z");
}
void TestDWBAFormFactor::write()
{
std::ofstream file;
- file.open("dwbacyl.ima", std::ios::out);
+ file.open("./IsGISAXS_examples/ex-3/dwbacyl.ima", std::ios::out);
mp_intensity_output->resetIndex();
size_t row_length = mp_intensity_output->getAxes()[0]->getSize();
int counter = 1;
@@ -117,7 +123,7 @@ void TestDWBAFormFactor::write()
complex_t reflection_fresnel(double alpha_i)
{
- complex_t refraction_index(1.0-6e-6, +2e-8);
+ complex_t refraction_index(1.0-6e-6, 2e-8);
complex_t cos_alpha_0_squared = std::cos(alpha_i)*std::cos(alpha_i);
complex_t f0 = std::sqrt(complex_t(1.0, 0.0) - cos_alpha_0_squared);
complex_t f1 = std::sqrt(refraction_index*refraction_index - cos_alpha_0_squared);
@@ -129,3 +135,14 @@ complex_t transmission_fresnel(double alpha_i)
(void)alpha_i;
return complex_t(1.0, 0.0);
}
+
+// For IsGISAXS comparison:
+void initialize_angles_sine(NamedVector<double> *p_axis, double start, double end, size_t size) {
+ double start_sin = std::sin(start*M_PI/180);
+ double end_sin = std::sin(end*M_PI/180);
+ double step = (end_sin-start_sin)/(size-1);
+ for(size_t i=0; i<size; ++i) {
+ p_axis->push_back(std::asin(start_sin + step*i)*180/M_PI);
+ }
+ return;
+}
diff --git a/App/src/TestFormFactor.cpp b/App/src/TestFormFactor.cpp
index ec2675249edca7ec7cd33e14a7fff4971081454e..b3e79a2702e562b8f8789d80bb171b94577bd871 100644
--- a/App/src/TestFormFactor.cpp
+++ b/App/src/TestFormFactor.cpp
@@ -35,8 +35,8 @@ void TestFormFactor::execute()
k_i.setLambdaAlphaPhi(lambda, -alpha_i, 0.0);
while (!index.endPassed())
{
- size_t index_y = index.getCoordinate("detector y-axis");
- size_t index_z = index.getCoordinate("detector z-axis");
+ size_t index_y = index.getCurrentIndexOfAxis("detector y-axis");
+ size_t index_z = index.getCurrentIndexOfAxis("detector z-axis");
double phi_f = M_PI*(*p_y_axis)[index_y]/180.0;
double alpha_f = M_PI*(*p_z_axis)[index_z]/180.0;
kvector_t k_f;
@@ -70,8 +70,8 @@ void TestFormFactor::draw()
while (!index.endPassed())
{
- size_t index_y = index.getCoordinate("detector y-axis");
- size_t index_z = index.getCoordinate("detector z-axis");
+ size_t index_y = index.getCurrentIndexOfAxis("detector y-axis");
+ size_t index_z = index.getCurrentIndexOfAxis("detector z-axis");
double x_value = (*p_y_axis)[index_y];
double y_value = (*p_z_axis)[index_z];
double z_value = std::log(mp_intensity_output->currentValue());
diff --git a/Core/inc/IFormFactor.h b/Core/inc/IFormFactor.h
index d666527ce24a28bbdfb3b10898bacbc4d637b059..7c5e22447a05cb2beb37f28cec0b858519143af9 100644
--- a/Core/inc/IFormFactor.h
+++ b/Core/inc/IFormFactor.h
@@ -33,7 +33,7 @@ public:
virtual complex_t evaluate(kvector_t k_i, kvector_t k_f) const
{
- return evaluate_for_q(k_f - k_i);
+ return evaluate_for_q(k_i - k_f);
}
protected:
virtual complex_t evaluate_for_q(kvector_t q) const=0;
diff --git a/Core/inc/OutputData.h b/Core/inc/OutputData.h
index 805445eab209250ead6466ff50a9eeba58ea863f..00efad8337978de9a9497865d2b7456e1c7003b4 100644
--- a/Core/inc/OutputData.h
+++ b/Core/inc/OutputData.h
@@ -25,14 +25,14 @@ class MultiIndex
template <class T> friend class OutputData;
public:
std::vector<std::string> getLabels() { return m_labels; }
- std::vector<size_t> getCoordinate();
- size_t getCoordinate(std::string axis_name);
+ std::vector<size_t> getCurrentIndices();
+ size_t getCurrentIndexOfAxis(std::string axis_name);
size_t getPosition() { return m_current_position; }
size_t getSize() { return m_total_size; }
void reset();
- void setCoordinate(std::string axis_name, size_t value);
- void incrementCoordinate(std::string axis_name);
- void decrementCoordinate(std::string axis_name);
+ void setIndexOfAxis(std::string axis_name, size_t value);
+ void incrementIndexOfAxis(std::string axis_name);
+ void decrementIndexOfAxis(std::string axis_name);
MultiIndex& operator++();
bool endPassed() { return m_end_passed; }
private:
@@ -41,7 +41,7 @@ private:
// Disabling copy constructor and assignment
MultiIndex(const MultiIndex& source);
MultiIndex operator=(const MultiIndex& source);
- void updateCurrentCoordinate();
+ void updateCurrentIndices();
void updateCurrentPosition();
void init(const std::vector<NamedVectorBase*>& value_axes);
@@ -74,7 +74,7 @@ public:
bool hasNext();
T& next();
T& currentValue();
- size_t getCoordinate(std::string axis_name);
+ size_t getCurrentIndexOfAxis(std::string axis_name);
template <class U> U getCurrentValueOfAxis(std::string axis_name);
private:
@@ -158,16 +158,16 @@ template <class T> inline T& OutputData<T>::currentValue()
return m_data_vector[m_index.m_current_position];
}
-template <class T> inline size_t OutputData<T>::getCoordinate(std::string axis_name)
+template <class T> inline size_t OutputData<T>::getCurrentIndexOfAxis(std::string axis_name)
{
- return m_index.getCoordinate(axis_name);
+ return m_index.getCurrentIndexOfAxis(axis_name);
}
template <class T>
template <class U> inline U OutputData<T>::getCurrentValueOfAxis(std::string axis_name)
{
NamedVector<U> *p_axis = dynamic_cast<NamedVector<U>*>(getAxis(axis_name));
- size_t index = getCoordinate(axis_name);
+ size_t index = getCurrentIndexOfAxis(axis_name);
return (*p_axis)[index];
}
diff --git a/Core/src/OutputData.cpp b/Core/src/OutputData.cpp
index a3861ca5489c078552ac4ab82a0e040789c1fc6e..e7733c474f3f98293a0bac81fc8dfd1f7d4ab658 100644
--- a/Core/src/OutputData.cpp
+++ b/Core/src/OutputData.cpp
@@ -27,30 +27,30 @@ MultiIndex::~MultiIndex()
clear();
}
-std::vector<size_t> MultiIndex::getCoordinate()
+std::vector<size_t> MultiIndex::getCurrentIndices()
{
- updateCurrentCoordinate();
+ updateCurrentIndices();
return m_current_coordinate;
}
-size_t MultiIndex::getCoordinate(std::string axis_name)
+size_t MultiIndex::getCurrentIndexOfAxis(std::string axis_name)
{
if (m_label_index_map.count(axis_name) == 0)
{
std::string message = "Label not found: " + axis_name;
throw NullPointerException(message);
}
- return getCoordinate()[m_label_index_map.find(axis_name)->second];
+ return getCurrentIndices()[m_label_index_map.find(axis_name)->second];
}
void MultiIndex::reset()
{
m_current_position = 0;
m_end_passed = false;
- updateCurrentCoordinate();
+ updateCurrentIndices();
}
-void MultiIndex::updateCurrentCoordinate()
+void MultiIndex::updateCurrentIndices()
{
size_t remainder = m_current_position;
for (size_t i=0; i<m_dimension; ++i)
@@ -70,7 +70,7 @@ void MultiIndex::updateCurrentPosition()
}
}
-void MultiIndex::setCoordinate(std::string axis_name, size_t value)
+void MultiIndex::setIndexOfAxis(std::string axis_name, size_t value)
{
if (m_label_index_map.count(axis_name) == 0) return;
size_t index = m_label_index_map[axis_name];
@@ -82,7 +82,7 @@ void MultiIndex::setCoordinate(std::string axis_name, size_t value)
updateCurrentPosition();
}
-void MultiIndex::incrementCoordinate(std::string axis_name)
+void MultiIndex::incrementIndexOfAxis(std::string axis_name)
{
if (m_label_index_map.count(axis_name) == 0) return;
size_t index = m_label_index_map[axis_name];
@@ -95,7 +95,7 @@ void MultiIndex::incrementCoordinate(std::string axis_name)
throw OutOfBoundsException("Coordinate value out of bounds!");
}
-void MultiIndex::decrementCoordinate(std::string axis_name)
+void MultiIndex::decrementIndexOfAxis(std::string axis_name)
{
if (m_label_index_map.count(axis_name) == 0) return;
size_t index = m_label_index_map[axis_name];
diff --git a/IsGISAXS_examples/README b/IsGISAXS_examples/README
new file mode 100644
index 0000000000000000000000000000000000000000..6bfd35469dbb307bfb43515011b423f83de703b8
--- /dev/null
+++ b/IsGISAXS_examples/README
@@ -0,0 +1,12 @@
+This folder contains example data from IsGISAXS for comparison with GISASFW
+
+In each subdirectory, one finds:
+- one or multiple .inp files, used to generate IsGISAXS simulations and describing the simulation parameters
+- the simulation output (.ima ascii files, containing the scattered intensity)
+- a text file (sim.txt) describing how to reproduce this simulation with GISASFW
+- the simulation output from GISASFW (same format as for IsGISAXS)
+
+Some notes:
+-Since polarization (x-ray) is not yet included in GISASFW, this feature should be disabled in IsGISAXS by returning 1._wp from function PolFac in Reflectivity_mod.f90
+-IsGISAXS initializes the arrays of outgoing angles such that their sines are evenly spaced. This necessitates a different initialization in GISASFW too: see TestDWBAFormFactor.cpp for an example of how to do this
+-In the subdirectory scripts/ , one can find python scripts that can be used to compare the different simulation outputs
diff --git a/IsGISAXS_examples/ex-3/cylinder_DWBA.ima b/IsGISAXS_examples/ex-3/cylinder_DWBA.ima
new file mode 100644
index 0000000000000000000000000000000000000000..491a84e3f0d599f31a76d05c6e47c9acca5980e6
--- /dev/null
+++ b/IsGISAXS_examples/ex-3/cylinder_DWBA.ima
@@ -0,0 +1,100 @@
+ 1.14737E-28 4.23570E+03 1.66186E+04 3.61929E+04 6.13952E+04 9.00792E+04 1.19521E+05 1.46335E+05 1.66088E+05 1.71309E+05 9.47305E+04 6.12084E+04 5.05390E+04 4.45354E+04 4.04720E+04 3.74183E+04 3.49568E+04 3.28695E+04 3.10317E+04 2.93665E+04 2.78249E+04 2.63743E+04 2.49927E+04 2.36651E+04 2.23811E+04 2.11341E+04 1.99195E+04 1.87347E+04 1.75785E+04 1.64505E+04 1.53511E+04 1.42814E+04 1.32426E+04 1.22363E+04 1.12643E+04 1.03283E+04 9.43024E+03 8.57171E+03 7.75435E+03 6.97962E+03 6.24876E+03 5.56277E+03 4.92242E+03 4.32822E+03 3.78037E+03 3.27882E+03 2.82323E+03 2.41296E+03 2.04712E+03 1.72456E+03 1.44387E+03 1.20344E+03 1.00142E+03 8.35803E+02 7.04422E+02 6.04968E+02 5.35029E+02 4.92109E+02 4.73660E+02 4.77101E+02 4.99849E+02 5.39338E+02 5.93040E+02 6.58494E+02 7.33314E+02 8.15213E+02 9.02018E+02 9.91680E+02 1.08229E+03 1.17207E+03 1.25942E+03 1.34288E+03 1.42115E+03 1.49311E+03 1.55779E+03 1.61439E+03 1.66226E+03 1.70090E+03 1.72999E+03 1.74932E+03 1.75884E+03 1.75861E+03 1.74882E+03 1.72978E+03 1.70189E+03 1.66563E+03 1.62159E+03 1.57041E+03 1.51280E+03 1.44949E+03 1.38130E+03 1.30903E+03 1.23353E+03 1.15564E+03 1.07620E+03 9.96041E+02 9.15973E+02 8.36778E+02 7.59199E+02 6.83936E+02
+ 1.14737E-28 4.22273E+03 1.65677E+04 3.60821E+04 6.12071E+04 8.98034E+04 1.19155E+05 1.45887E+05 1.65579E+05 1.70784E+05 9.44404E+04 6.10209E+04 5.03842E+04 4.43991E+04 4.03481E+04 3.73038E+04 3.48497E+04 3.27689E+04 3.09366E+04 2.92766E+04 2.77397E+04 2.62936E+04 2.49162E+04 2.35926E+04 2.23126E+04 2.10693E+04 1.98585E+04 1.86773E+04 1.75246E+04 1.64001E+04 1.53041E+04 1.42377E+04 1.32021E+04 1.21989E+04 1.12298E+04 1.02967E+04 9.40136E+03 8.54546E+03 7.73061E+03 6.95825E+03 6.22962E+03 5.54573E+03 4.90735E+03 4.31496E+03 3.76880E+03 3.26878E+03 2.81458E+03 2.40557E+03 2.04086E+03 1.71928E+03 1.43945E+03 1.19975E+03 9.98351E+02 8.33244E+02 7.02265E+02 6.03116E+02 5.33390E+02 4.90602E+02 4.72209E+02 4.75640E+02 4.98319E+02 5.37686E+02 5.91224E+02 6.56477E+02 7.31068E+02 8.12717E+02 8.99256E+02 9.88643E+02 1.07897E+03 1.16848E+03 1.25556E+03 1.33877E+03 1.41680E+03 1.48854E+03 1.55302E+03 1.60945E+03 1.65717E+03 1.69569E+03 1.72469E+03 1.74396E+03 1.75345E+03 1.75322E+03 1.74347E+03 1.72448E+03 1.69667E+03 1.66053E+03 1.61663E+03 1.56560E+03 1.50816E+03 1.44505E+03 1.37707E+03 1.30502E+03 1.22975E+03 1.15210E+03 1.07290E+03 9.92988E+02 9.13166E+02 8.34213E+02 7.56872E+02 6.81840E+02
+ 1.14737E-28 4.18401E+03 1.64158E+04 3.57513E+04 6.06460E+04 8.89801E+04 1.18062E+05 1.44550E+05 1.64061E+05 1.69219E+05 9.35746E+04 6.04615E+04 4.99223E+04 4.39920E+04 3.99782E+04 3.69617E+04 3.45302E+04 3.24685E+04 3.06530E+04 2.90082E+04 2.74854E+04 2.60525E+04 2.46878E+04 2.33763E+04 2.21080E+04 2.08762E+04 1.96764E+04 1.85061E+04 1.73640E+04 1.62498E+04 1.51638E+04 1.41072E+04 1.30810E+04 1.20870E+04 1.11269E+04 1.02023E+04 9.31517E+03 8.46712E+03 7.65974E+03 6.89446E+03 6.17251E+03 5.49489E+03 4.86236E+03 4.27541E+03 3.73425E+03 3.23882E+03 2.78878E+03 2.38352E+03 2.02215E+03 1.70352E+03 1.42626E+03 1.18875E+03 9.89198E+02 8.25605E+02 6.95827E+02 5.97587E+02 5.28500E+02 4.86104E+02 4.67880E+02 4.71280E+02 4.93750E+02 5.32756E+02 5.85804E+02 6.50459E+02 7.24366E+02 8.05266E+02 8.91011E+02 9.79579E+02 1.06908E+03 1.15777E+03 1.24405E+03 1.32649E+03 1.40381E+03 1.47489E+03 1.53878E+03 1.59469E+03 1.64197E+03 1.68014E+03 1.70888E+03 1.72797E+03 1.73737E+03 1.73714E+03 1.72748E+03 1.70867E+03 1.68111E+03 1.64530E+03 1.60180E+03 1.55124E+03 1.49433E+03 1.43180E+03 1.36444E+03 1.29305E+03 1.21847E+03 1.14153E+03 1.06306E+03 9.83878E+02 9.04788E+02 8.26559E+02 7.49927E+02 6.75583E+02
+ 1.14737E-28 4.12015E+03 1.61652E+04 3.52055E+04 5.97202E+04 8.76218E+04 1.16260E+05 1.42343E+05 1.61557E+05 1.66636E+05 9.21462E+04 5.95386E+04 4.91603E+04 4.33205E+04 3.93679E+04 3.63975E+04 3.40031E+04 3.19728E+04 3.01851E+04 2.85654E+04 2.70659E+04 2.56548E+04 2.43109E+04 2.30195E+04 2.17706E+04 2.05575E+04 1.93761E+04 1.82236E+04 1.70989E+04 1.60017E+04 1.49324E+04 1.38918E+04 1.28814E+04 1.19025E+04 1.09570E+04 1.00466E+04 9.17299E+03 8.33788E+03 7.54282E+03 6.78922E+03 6.07830E+03 5.41102E+03 4.78814E+03 4.21015E+03 3.67725E+03 3.18938E+03 2.74621E+03 2.34714E+03 1.99128E+03 1.67752E+03 1.40449E+03 1.17061E+03 9.74100E+02 8.13003E+02 6.85206E+02 5.88465E+02 5.20433E+02 4.78685E+02 4.60738E+02 4.64086E+02 4.86213E+02 5.24624E+02 5.76862E+02 6.40530E+02 7.13308E+02 7.92973E+02 8.77410E+02 9.64625E+02 1.05276E+03 1.14009E+03 1.22506E+03 1.30624E+03 1.38238E+03 1.45238E+03 1.51529E+03 1.57034E+03 1.61690E+03 1.65449E+03 1.68279E+03 1.70159E+03 1.71084E+03 1.71062E+03 1.70110E+03 1.68258E+03 1.65544E+03 1.62018E+03 1.57734E+03 1.52755E+03 1.47151E+03 1.40993E+03 1.34360E+03 1.27330E+03 1.19986E+03 1.12409E+03 1.04682E+03 9.68849E+02 8.90966E+02 8.13932E+02 7.38470E+02 6.65261E+02
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+ 0.00000E+00 5.30193E-01 2.08018E+00 4.53026E+00 7.68468E+00 1.12747E+01 1.49593E+01 1.83148E+01 2.07862E+01 2.14387E+01 1.18546E+01 7.65922E+00 6.32376E+00 5.57220E+00 5.06344E+00 4.68106E+00 4.37277E+00 4.11134E+00 3.88112E+00 3.67253E+00 3.47941E+00 3.29769E+00 3.12462E+00 2.95832E+00 2.79751E+00 2.64133E+00 2.48924E+00 2.34090E+00 2.19616E+00 2.05497E+00 1.91739E+00 1.78354E+00 1.65359E+00 1.52773E+00 1.40617E+00 1.28915E+00 1.17688E+00 1.06958E+00 9.67452E-01 8.70667E-01 7.79381E-01 6.93717E-01 6.13770E-01 5.39599E-01 4.71229E-01 4.08649E-01 3.51815E-01 3.00646E-01 2.55026E-01 2.14811E-01 1.79823E-01 1.49857E-01 1.24684E-01 1.04049E-01 8.76820E-02 7.52928E-02 6.65799E-02 6.12313E-02 5.89287E-02 5.93501E-02 6.21731E-02 6.70778E-02 7.37496E-02 8.18816E-02 9.11773E-02 1.01352E-01 1.12136E-01 1.23274E-01 1.34530E-01 1.45683E-01 1.56533E-01 1.66901E-01 1.76625E-01 1.85566E-01 1.93604E-01 2.00640E-01 2.06592E-01 2.11402E-01 2.15026E-01 2.17440E-01 2.18638E-01 2.18627E-01 2.17431E-01 2.15087E-01 2.11645E-01 2.07165E-01 2.01718E-01 1.95385E-01 1.88251E-01 1.80411E-01 1.71961E-01 1.63004E-01 1.53642E-01 1.43980E-01 1.34123E-01 1.24172E-01 1.14230E-01 1.04391E-01 9.47489E-02 8.53907E-02
+ 0.00000E+00 1.07893E+00 4.23313E+00 9.21905E+00 1.56384E+01 2.29443E+01 3.04428E+01 3.72719E+01 4.23019E+01 4.36304E+01 2.41260E+01 1.55880E+01 1.28703E+01 1.13410E+01 1.03058E+01 9.52770E+00 8.90046E+00 8.36858E+00 7.90020E+00 7.47583E+00 7.08295E+00 6.71326E+00 6.36116E+00 6.02283E+00 5.69565E+00 5.37789E+00 5.06843E+00 4.76660E+00 4.47207E+00 4.18476E+00 3.90478E+00 3.63237E+00 3.36787E+00 3.11168E+00 2.86424E+00 2.62602E+00 2.39745E+00 2.17899E+00 1.97103E+00 1.77395E+00 1.58805E+00 1.41358E+00 1.25075E+00 1.09967E+00 9.60390E-01 8.32900E-01 7.17105E-01 6.12844E-01 5.19885E-01 4.37931E-01 3.66624E-01 3.05549E-01 2.54238E-01 2.12176E-01 1.78811E-01 1.53556E-01 1.35795E-01 1.24894E-01 1.20205E-01 1.21072E-01 1.26838E-01 1.36853E-01 1.50474E-01 1.67076E-01 1.86054E-01 2.06829E-01 2.28849E-01 2.51595E-01 2.74581E-01 2.97362E-01 3.19526E-01 3.40707E-01 3.60577E-01 3.78849E-01 3.95278E-01 4.09661E-01 4.21834E-01 4.31673E-01 4.39091E-01 4.44039E-01 4.46501E-01 4.46494E-01 4.44066E-01 4.39292E-01 4.32274E-01 4.23135E-01 4.12019E-01 3.99091E-01 3.84527E-01 3.68517E-01 3.51261E-01 3.32966E-01 3.13844E-01 2.94108E-01 2.73972E-01 2.53644E-01 2.33332E-01 2.13232E-01 1.93533E-01 1.74414E-01
+ 1.12047E-31 1.76118E+00 6.90991E+00 1.50487E+01 2.55273E+01 3.74534E+01 4.96938E+01 6.08418E+01 6.90531E+01 7.12223E+01 3.93836E+01 2.54463E+01 2.10101E+01 1.85137E+01 1.68240E+01 1.55540E+01 1.45303E+01 1.36622E+01 1.28977E+01 1.22051E+01 1.15639E+01 1.09605E+01 1.03859E+01 9.83365E+00 9.29965E+00 8.78101E+00 8.27591E+00 7.78324E+00 7.30248E+00 6.83350E+00 6.37646E+00 5.93177E+00 5.49998E+00 5.08174E+00 4.67777E+00 4.28883E+00 3.91565E+00 3.55895E+00 3.21939E+00 2.89757E+00 2.59399E+00 2.30909E+00 2.04316E+00 1.79642E+00 1.56894E+00 1.36071E+00 1.17158E+00 1.00127E+00 8.49422E-01 7.15544E-01 5.99055E-01 4.99276E-01 4.15446E-01 3.46726E-01 2.92213E-01 2.50948E-01 2.21930E-01 2.04121E-01 1.96464E-01 1.97888E-01 2.07320E-01 2.23696E-01 2.45968E-01 2.73115E-01 3.04149E-01 3.38121E-01 3.74130E-01 4.11328E-01 4.48922E-01 4.86181E-01 5.22435E-01 5.57082E-01 5.89587E-01 6.19480E-01 6.46361E-01 6.69897E-01 6.89820E-01 7.05925E-01 7.18073E-01 7.26180E-01 7.30221E-01 7.30224E-01 7.26266E-01 7.18470E-01 7.07002E-01 6.92064E-01 6.73893E-01 6.52754E-01 6.28939E-01 6.02757E-01 5.74537E-01 5.44616E-01 5.13340E-01 4.81060E-01 4.48123E-01 4.14873E-01 3.81647E-01 3.48768E-01 3.16546E-01 2.85271E-01
+ 0.00000E+00 2.52994E+00 9.92610E+00 2.16175E+01 3.66702E+01 5.38022E+01 7.13860E+01 8.74005E+01 9.91967E+01 1.02313E+02 5.65762E+01 3.65549E+01 3.01823E+01 2.65963E+01 2.41691E+01 2.23449E+01 2.08743E+01 1.96274E+01 1.85293E+01 1.75345E+01 1.66135E+01 1.57468E+01 1.49214E+01 1.41282E+01 1.33612E+01 1.26162E+01 1.18906E+01 1.11830E+01 1.04924E+01 9.81866E+00 9.16212E+00 8.52329E+00 7.90298E+00 7.30213E+00 6.72178E+00 6.16299E+00 5.62684E+00 5.11435E+00 4.62648E+00 4.16407E+00 3.72788E+00 3.31850E+00 2.93638E+00 2.58182E+00 2.25494E+00 1.95571E+00 1.68390E+00 1.43915E+00 1.22092E+00 1.02851E+00 8.61091E-01 7.17683E-01 5.97194E-01 4.98421E-01 4.20067E-01 3.60756E-01 3.19046E-01 2.93451E-01 2.82449E-01 2.84502E-01 2.98069E-01 3.21620E-01 3.53649E-01 3.92689E-01 4.37318E-01 4.86175E-01 5.37962E-01 5.91461E-01 6.45531E-01 6.99120E-01 7.51267E-01 8.01105E-01 8.47862E-01 8.90866E-01 9.29539E-01 9.63402E-01 9.92069E-01 1.01525E+00 1.03273E+00 1.04441E+00 1.05023E+00 1.05025E+00 1.04457E+00 1.03337E+00 1.01688E+00 9.95407E-01 9.69279E-01 9.38882E-01 9.04634E-01 8.66980E-01 8.26393E-01 7.83358E-01 7.38374E-01 6.91943E-01 6.44568E-01 5.96742E-01 5.48949E-01 5.01655E-01 4.55305E-01 4.10318E-01
+ 4.48190E-31 3.33730E+00 1.30938E+01 2.85162E+01 4.83726E+01 7.09721E+01 9.41676E+01 1.15293E+02 1.30854E+02 1.34966E+02 7.46326E+01 4.82217E+01 3.98154E+01 3.50851E+01 3.18833E+01 2.94770E+01 2.75373E+01 2.58925E+01 2.44441E+01 2.31319E+01 2.19170E+01 2.07739E+01 1.96851E+01 1.86388E+01 1.76271E+01 1.66444E+01 1.56874E+01 1.47539E+01 1.38429E+01 1.29542E+01 1.20881E+01 1.12454E+01 1.04271E+01 9.63449E+00 8.86888E+00 8.13170E+00 7.42438E+00 6.74826E+00 6.10460E+00 5.49454E+00 4.91905E+00 4.37892E+00 3.87475E+00 3.40693E+00 2.97563E+00 2.58079E+00 2.22215E+00 1.89920E+00 1.61123E+00 1.35733E+00 1.13640E+00 9.47156E-01 7.88153E-01 6.57807E-01 5.54405E-01 4.76133E-01 4.21091E-01 3.87315E-01 3.72799E-01 3.75515E-01 3.93427E-01 4.24519E-01 4.66803E-01 5.18342E-01 5.77260E-01 6.41760E-01 7.10131E-01 7.80762E-01 8.52149E-01 9.22904E-01 9.91756E-01 1.05756E+00 1.11930E+00 1.17609E+00 1.22716E+00 1.27188E+00 1.30974E+00 1.34035E+00 1.36345E+00 1.37888E+00 1.38658E+00 1.38662E+00 1.37913E+00 1.36435E+00 1.34260E+00 1.31425E+00 1.27976E+00 1.23964E+00 1.19442E+00 1.14471E+00 1.09113E+00 1.03431E+00 9.74917E-01 9.13614E-01 8.51061E-01 7.87913E-01 7.24809E-01 6.62363E-01 6.01163E-01 5.41762E-01
+ 0.00000E+00 4.13672E+00 1.62302E+01 3.53469E+01 5.99599E+01 8.79729E+01 1.16725E+02 1.42911E+02 1.62201E+02 1.67298E+02 9.25114E+01 5.97738E+01 4.93538E+01 4.34904E+01 3.95218E+01 3.65392E+01 3.41349E+01 3.20961E+01 3.03010E+01 2.86745E+01 2.71687E+01 2.57518E+01 2.44023E+01 2.31055E+01 2.18514E+01 2.06334E+01 1.94471E+01 1.82900E+01 1.71609E+01 1.60593E+01 1.49858E+01 1.39412E+01 1.29268E+01 1.19443E+01 1.09952E+01 1.00814E+01 9.20458E+00 8.36642E+00 7.56850E+00 6.81222E+00 6.09878E+00 5.42917E+00 4.80413E+00 4.22415E+00 3.68943E+00 3.19992E+00 2.75527E+00 2.35486E+00 1.99782E+00 1.68303E+00 1.40910E+00 1.17446E+00 9.77308E-01 8.15689E-01 6.87477E-01 5.90425E-01 5.22176E-01 4.80298E-01 4.62303E-01 4.65676E-01 4.87895E-01 5.26458E-01 5.78903E-01 6.42826E-01 7.15902E-01 7.95902E-01 8.80704E-01 9.68311E-01 1.05686E+00 1.14462E+00 1.23003E+00 1.31166E+00 1.38825E+00 1.45869E+00 1.52205E+00 1.57753E+00 1.62450E+00 1.66249E+00 1.69115E+00 1.71030E+00 1.71987E+00 1.71993E+00 1.71065E+00 1.69233E+00 1.66536E+00 1.63021E+00 1.58744E+00 1.53767E+00 1.48159E+00 1.41994E+00 1.35347E+00 1.28300E+00 1.20933E+00 1.13328E+00 1.05569E+00 9.77362E-01 8.99084E-01 8.21622E-01 7.45706E-01 6.72022E-01
diff --git a/IsGISAXS_examples/ex-3/cylinder_DWBA.inp b/IsGISAXS_examples/ex-3/cylinder_DWBA.inp
new file mode 100755
index 0000000000000000000000000000000000000000..6f90fc81296921873bef6e95c28bff0b81fdda86
--- /dev/null
+++ b/IsGISAXS_examples/ex-3/cylinder_DWBA.inp
@@ -0,0 +1,74 @@
+##########################################
+# GISAXS SIMULATIONS : INPUT PARAMETERS
+###########################################
+
+# Base filename
+cylinder_DWBA
+############################ Framework and beam parameters ############################################
+# Framework Diffuse, Multilayer, Number of index slices, Polarization
+ DWBA LMA 0 25 ss
+# Beam Wavelenght : Lambda(nm), Wl_distribution, Sigma_Wl/Wl, Wl_min(nm), Wl_max(nm), nWl, xWl
+ 0.1 none 0.3 0.08 0.12 20 3
+# Beam Alpha_i : Alpha_i(deg), Ai_distribution, Sigma_Ai(deg), Ai_min(deg), Ai_max(deg), nAi, xAi
+ 0.2 none 0.1 0.15 0.25 30 2
+# Beam 2Theta_i : 2Theta_i(deg), Ti_distribution, Sigma_Ti(deg), Ti_min(deg), Ti_max(deg), nTi, XTi
+ 0 none 0.5 -0.5 0.5 10 2
+# Substrate : n-delta_S, n-beta_S, Layer thickness(nm), n-delta_L, n-beta_L, RMS roughness(nm)
+ 6.E-06 2.e-8 0. 1.E-05 5.E-07 0.
+# Particle : n-delta_I, n-beta_I, Depth(nm), n-delta_SH, n-beta_SH
+ 6.E-04 2.e-8 0 8.E-04 2.e-8
+################################# Grid parameters ######################################################
+# Ewald mode
+ T
+# Output angle (deg) : Two theta min-max, Alphaf min-max, n(1), n(2)
+ 0. 2 0 2 100 100
+# Output q(nm-1) : Qx min-max, Qy min-max, Qz min-max, n(1), n(2), n(3)
+ -1 1 -1 1 -2 0 200 200 1
+################################## Particle parameters #################################################
+# Number of different particle types
+1
+# Particle type, Probability
+cylinder 1
+# Geometrical parameters : Base angle (deg), Height ratio, Flattening, FS-radii/R
+ 54.73 1. 1. 0.8 0.8
+# Shell thicknesses (nm) : dR, dH, dW
+ 0 0 0
+# H_uncoupled, W_uncoupled
+ T T
+# Size of particle : Radius(nm), R_distribution, SigmaR/R, Rmin(nm), Rmax(nm), nR, xR
+ 5 none 0.01 0.1 11 100 4
+# Height aspect ratio : Height/R, H_distribution, SigmaH/H, Hmin/R, Hmax/R, nH, xH, rho_H
+ 1 none 0.1 0.1 11 25 2 0
+# Width aspect ratio : Width/R, W_distribution, SigmaW/W, Wmin/R, Wmax/R, nW, xW, rho_W
+ 2 none 0.4 1 300 15 2 0
+# Orientation of particle : Zeta(deg), Z_distribution, SigmaZ(deg), Zmin(deg), Zmax(deg), nZ, xZ
+ 0 none 20. 0 120 30 2
+##################################### Lattice parameters #################################################
+# Lattice type
+ none
+# Interference function : Peak position D(nm), w(nm), Statistics, Eta_Voigt, Size-Distance coupling, Cut-off
+ 20 5 gau 0.5 0 10000000
+# Pair correlation function : Density(nm-2), D1(nm), Hard core coverage, CxR
+ 0.007 25 0.3 1.
+# Lattice parameters : L(1)(nm), L(2)(nm), Angle(deg, Xi_fixed
+ 10 10 90. F
+ Xi(deg), Xi_distribution, SigmaXi(deg), Ximin(deg), Ximax(deg), nXi, xXi
+ 0 gate 20 0. 240. 3 -2
+ Domain sizes DL(nm), DL_distribution, SigmaDL/DL, DLmin(nm), DLmax(nm), nDL, XDL
+ 20000 20000 none 0.2 0.2 200 200 10000 10000 10 10 -2 -2
+# Imperfect lattice : Rod description, Rod shape,
+ rec_ellip cau cau
+ Correlation lenghts(nm), Rod orientation(deg)
+ 3000 1000 0 90
+# Paracrystal : Probability description
+ ellip
+ Disorder factors w(nm), DL-statistical distribution and rod orientation (deg)
+ 0.5 0.5 0.5 0.5
+ cau cau cau cau
+ 0 90 0 90
+# Pattern : Regular pattern content, Number of particles per pattern
+ F 2
+ Positions xp/L, Debye-Waller factors B11/L1 B22/L1 B12/L1
+ 0. 0. 0. 0. 0.
+ 0.5 0.5 0. 0. 0.
+
diff --git a/IsGISAXS_examples/ex-3/sim.txt b/IsGISAXS_examples/ex-3/sim.txt
new file mode 100644
index 0000000000000000000000000000000000000000..2cb1ecefabf7599bdd3ebe45b1676cb4b9d79d85
--- /dev/null
+++ b/IsGISAXS_examples/ex-3/sim.txt
@@ -0,0 +1 @@
+Run App with commandline parameter "dwba"
diff --git a/IsGISAXS_examples/scripts/show2d.py b/IsGISAXS_examples/scripts/show2d.py
new file mode 100755
index 0000000000000000000000000000000000000000..07bb9dd131f66f23dd49d71058300b83207d5624
--- /dev/null
+++ b/IsGISAXS_examples/scripts/show2d.py
@@ -0,0 +1,40 @@
+#!/usr/bin/env python
+
+# run isgisaxs and plot 2d map
+
+import numpy as np
+import matplotlib.cm as cm
+import matplotlib.pyplot as plt
+from matplotlib.colors import LogNorm
+import math
+import os
+import sys
+
+if (len(sys.argv) > 1):
+ filename = sys.argv[1]
+print( "loading" )
+a=np.loadtxt(filename)
+#b=a/a.flatten().max()
+b=a
+factor=1
+if (len(sys.argv) > 2):
+ normfile = sys.argv[2]
+ normb=np.loadtxt(normfile)
+ factor=np.sum(normb)/np.sum(b)
+print b.shape
+print b.flatten().min()
+print b.flatten().max()
+b=factor*b
+print b.flatten().min()
+print b.flatten().max()
+#b=np.log10(b+1)
+print( "plotting" )
+bmax=b.flatten().max()
+bmean=np.sum(b)/b.size
+bminplot=bmean**2/bmax
+#im=plt.imshow(b)
+b=b+1
+im=plt.imshow(b, norm=LogNorm())
+plt.colorbar(im)
+print( "showing" )
+plt.show()
diff --git a/IsGISAXS_examples/scripts/show2ddiff.py b/IsGISAXS_examples/scripts/show2ddiff.py
new file mode 100755
index 0000000000000000000000000000000000000000..b81bf1cf9c43410f1789923364cc7e7824986b83
--- /dev/null
+++ b/IsGISAXS_examples/scripts/show2ddiff.py
@@ -0,0 +1,33 @@
+#!/usr/bin/env python
+
+# run isgisaxs and plot 2d map
+
+import numpy as np
+import matplotlib.cm as cm
+import matplotlib.pyplot as plt
+import math
+import os
+import sys
+
+if (len(sys.argv) < 3):
+ exit()
+file_a = sys.argv[1]
+file_b = sys.argv[2]
+print( "loading" )
+a=np.loadtxt(file_a)
+b=np.loadtxt(file_b)
+print( "normalizing" )
+#maxa=a.flatten().max()
+#maxb=b.flatten().max()
+#factor=maxa/maxb
+#b=factor*b
+print( "Taking logarithm" )
+#a=np.log10(a+1)
+#b=np.log10(b+1)
+print( "Calculating difference" )
+diff=100*(a-b)/(b+0.001)
+print( "plotting" )
+im=plt.imshow(diff)
+plt.colorbar(im)
+print( "showing" )
+plt.show()
diff --git a/UnitTests/TestCore/main.cpp b/UnitTests/TestCore/main.cpp
index d3b02c787f717b89a77ae5877d8a70cd114fb09a..74b6ea1291a5f305e0b42271e5414bcfdb7191b6 100644
--- a/UnitTests/TestCore/main.cpp
+++ b/UnitTests/TestCore/main.cpp
@@ -38,9 +38,9 @@ TEST_F(OutputDataTest, SizeAfterAddingAxes)
TEST_F(OutputDataTest, DataInitialization)
{
MultiIndex &db_data_index = db_data_3d.getIndex();
- db_data_index.setCoordinate("angle", 11);
- db_data_index.setCoordinate("length", 4);
- db_data_index.setCoordinate("index", 3);
+ db_data_index.setIndexOfAxis("angle", 11);
+ db_data_index.setIndexOfAxis("length", 4);
+ db_data_index.setIndexOfAxis("index", 3);
EXPECT_DOUBLE_EQ((double)1143, db_data_3d.currentValue());
}