Methods in FitObjective to access fit results

Core/Fitting/FitObjective.cpp

@@ -112,6 +112,21 @@ size_t FitObjective::numberOfIterations() const
     return m_iteration_count;
 }
 
+SimulationResult FitObjective::simulationResult(size_t i_item) const
+{
+    return m_fit_objects[check_index(i_item)]->simulationResult();
+}
+
+SimulationResult FitObjective::experimentalData(size_t i_item) const
+{
+    return m_fit_objects[check_index(i_item)]->experimentalData();
+}
+
+SimulationResult FitObjective::relativeDifference(size_t i_item) const
+{
+    return m_fit_objects[check_index(i_item)]->relativeDifference();
+}
+
 void FitObjective::run_simulations(const Fit::Parameters& params)
 {
     if (m_fit_objects.empty())
@@ -132,3 +147,10 @@ double FitObjective::residual(double a, double b, double weight) const
 {
     return m_chi2_module->residual(a, b, weight);
 }
+
+size_t FitObjective::check_index(size_t index) const
+{
+    if (index >= m_fit_objects.size())
+        throw std::runtime_error("FitObjective::check_index() -> Index outside of range");
+    return index;
+}

Core/Fitting/FitObjective.h

@@ -65,9 +65,22 @@ public:
     //! Returns current number of simulation runs.
     size_t numberOfIterations() const;
 
+    //! Returns simulation result.
+    //! @param i_item: the index of fit pair
+    SimulationResult simulationResult(size_t i_item = 0) const;
+
+    //! Returns experimental data.
+    //! @param i_item: the index of fit pair
+    SimulationResult experimentalData(size_t i_item = 0) const;
+
+    //! Returns relative difference between simulation and experimental data.
+    //! @param i_item: the index of fit pair
+    SimulationResult relativeDifference(size_t i_item = 0) const;
+
 private:
     void run_simulations(const Fit::Parameters& params);
     double residual(double a, double b, double weight) const;
+    size_t check_index(size_t index) const;
 
     std::vector<double> m_experimental_array;
     std::vector<double> m_simulation_array;

Core/Fitting/SimDataPair.cpp

@@ -15,6 +15,8 @@
 #include "SimDataPair.h"
 #include "Simulation.h"
 #include "IntensityDataFunctions.h"
+#include "UnitConverterUtils.h"
+#include "Numeric.h"
 
 static_assert(std::is_copy_constructible<SimDataPair>::value == false,
               "SimDataPair should not be copy constructable");
@@ -68,6 +70,23 @@ SimulationResult SimDataPair::experimentalData() const
     return m_experimental_data;
 }
 
+//! Returns relative difference between simulation and experimental data.
+
+SimulationResult SimDataPair::relativeDifference() const
+{
+    auto converter = UnitConverterUtils::createConverter(*m_simulation);
+    auto roi_data = UnitConverterUtils::createOutputData(*converter.get(), converter->defaultUnits());
+    auto detector = m_simulation->getInstrument().getDetector();
+
+    detector->iterate([&](IDetector::const_iterator it){
+        const size_t index = it.roiIndex();
+        (*roi_data)[index] = Numeric::get_relative_difference(
+                    m_simulation_result[index], m_experimental_data[index]);
+    });
+
+    return SimulationResult(*roi_data, *converter);
+}
+
 SimDataPair::~SimDataPair() = default;
 
 void SimDataPair::runSimulation(const Fit::Parameters& params)

Core/Fitting/SimDataPair.h

@@ -39,6 +39,8 @@ public:
 
     SimulationResult experimentalData() const;
 
+    SimulationResult relativeDifference() const;
+
     void runSimulation(const Fit::Parameters& params);
 
     std::vector<double> experimental_array() const;

auto/Wrap/libBornAgainCore.py

@@ -7609,6 +7609,35 @@ class FitObjective(_object):
         return _libBornAgainCore.FitObjective_simulation_array(self)
+    def numberOfIterations(self):
+        """numberOfIterations(FitObjective self) -> size_t"""
+        return _libBornAgainCore.FitObjective_numberOfIterations(self)
+
+
+    def simulationResult(self, i_item=0):
+        """
+        simulationResult(FitObjective self, size_t i_item=0) -> SimulationResult
+        simulationResult(FitObjective self) -> SimulationResult
+        """
+        return _libBornAgainCore.FitObjective_simulationResult(self, i_item)
+
+
+    def experimentalData(self, i_item=0):
+        """
+        experimentalData(FitObjective self, size_t i_item=0) -> SimulationResult
+        experimentalData(FitObjective self) -> SimulationResult
+        """
+        return _libBornAgainCore.FitObjective_experimentalData(self, i_item)
+
+
+    def relativeDifference(self, i_item=0):
+        """
+        relativeDifference(FitObjective self, size_t i_item=0) -> SimulationResult
+        relativeDifference(FitObjective self) -> SimulationResult
+        """
+        return _libBornAgainCore.FitObjective_relativeDifference(self, i_item)
+
+
     def addSimulationAndData(self, callback, data, weight):
         self.wrp = SimulationBuilderWrapper(callback)
         return self.addSimulationAndData_cpp(self.wrp, data, weight)

auto/Wrap/libBornAgainCore_wrap.cpp

@@ -50946,6 +50946,325 @@ fail:
 }
+SWIGINTERN PyObject *_wrap_FitObjective_numberOfIterations(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+  PyObject *resultobj = 0;
+  FitObjective *arg1 = (FitObjective *) 0 ;
+  void *argp1 = 0 ;
+  int res1 = 0 ;
+  PyObject * obj0 = 0 ;
+  size_t result;
+  
+  if (!PyArg_ParseTuple(args,(char *)"O:FitObjective_numberOfIterations",&obj0)) SWIG_fail;
+  res1 = SWIG_ConvertPtr(obj0, &argp1,SWIGTYPE_p_FitObjective, 0 |  0 );
+  if (!SWIG_IsOK(res1)) {
+    SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "FitObjective_numberOfIterations" "', argument " "1"" of type '" "FitObjective const *""'"); 
+  }
+  arg1 = reinterpret_cast< FitObjective * >(argp1);
+  result = ((FitObjective const *)arg1)->numberOfIterations();
+  resultobj = SWIG_From_size_t(static_cast< size_t >(result));
+  return resultobj;
+fail:
+  return NULL;
+}
+
+
+SWIGINTERN PyObject *_wrap_FitObjective_simulationResult__SWIG_0(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+  PyObject *resultobj = 0;
+  FitObjective *arg1 = (FitObjective *) 0 ;
+  size_t arg2 ;
+  void *argp1 = 0 ;
+  int res1 = 0 ;
+  size_t val2 ;
+  int ecode2 = 0 ;
+  PyObject * obj0 = 0 ;
+  PyObject * obj1 = 0 ;
+  SimulationResult result;
+  
+  if (!PyArg_ParseTuple(args,(char *)"OO:FitObjective_simulationResult",&obj0,&obj1)) SWIG_fail;
+  res1 = SWIG_ConvertPtr(obj0, &argp1,SWIGTYPE_p_FitObjective, 0 |  0 );
+  if (!SWIG_IsOK(res1)) {
+    SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "FitObjective_simulationResult" "', argument " "1"" of type '" "FitObjective const *""'"); 
+  }
+  arg1 = reinterpret_cast< FitObjective * >(argp1);
+  ecode2 = SWIG_AsVal_size_t(obj1, &val2);
+  if (!SWIG_IsOK(ecode2)) {
+    SWIG_exception_fail(SWIG_ArgError(ecode2), "in method '" "FitObjective_simulationResult" "', argument " "2"" of type '" "size_t""'");
+  } 
+  arg2 = static_cast< size_t >(val2);
+  result = ((FitObjective const *)arg1)->simulationResult(arg2);
+  resultobj = SWIG_NewPointerObj((new SimulationResult(static_cast< const SimulationResult& >(result))), SWIGTYPE_p_SimulationResult, SWIG_POINTER_OWN |  0 );
+  return resultobj;
+fail:
+  return NULL;
+}
+
+
+SWIGINTERN PyObject *_wrap_FitObjective_simulationResult__SWIG_1(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+  PyObject *resultobj = 0;
+  FitObjective *arg1 = (FitObjective *) 0 ;
+  void *argp1 = 0 ;
+  int res1 = 0 ;
+  PyObject * obj0 = 0 ;
+  SimulationResult result;
+  
+  if (!PyArg_ParseTuple(args,(char *)"O:FitObjective_simulationResult",&obj0)) SWIG_fail;
+  res1 = SWIG_ConvertPtr(obj0, &argp1,SWIGTYPE_p_FitObjective, 0 |  0 );
+  if (!SWIG_IsOK(res1)) {
+    SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "FitObjective_simulationResult" "', argument " "1"" of type '" "FitObjective const *""'"); 
+  }
+  arg1 = reinterpret_cast< FitObjective * >(argp1);
+  result = ((FitObjective const *)arg1)->simulationResult();
+  resultobj = SWIG_NewPointerObj((new SimulationResult(static_cast< const SimulationResult& >(result))), SWIGTYPE_p_SimulationResult, SWIG_POINTER_OWN |  0 );
+  return resultobj;
+fail:
+  return NULL;
+}
+
+
+SWIGINTERN PyObject *_wrap_FitObjective_simulationResult(PyObject *self, PyObject *args) {
+  Py_ssize_t argc;
+  PyObject *argv[3] = {
+    0
+  };
+  Py_ssize_t ii;
+  
+  if (!PyTuple_Check(args)) SWIG_fail;
+  argc = args ? PyObject_Length(args) : 0;
+  for (ii = 0; (ii < 2) && (ii < argc); ii++) {
+    argv[ii] = PyTuple_GET_ITEM(args,ii);
+  }
+  if (argc == 1) {
+    int _v;
+    void *vptr = 0;
+    int res = SWIG_ConvertPtr(argv[0], &vptr, SWIGTYPE_p_FitObjective, 0);
+    _v = SWIG_CheckState(res);
+    if (_v) {
+      return _wrap_FitObjective_simulationResult__SWIG_1(self, args);
+    }
+  }
+  if (argc == 2) {
+    int _v;
+    void *vptr = 0;
+    int res = SWIG_ConvertPtr(argv[0], &vptr, SWIGTYPE_p_FitObjective, 0);
+    _v = SWIG_CheckState(res);
+    if (_v) {
+      {
+        int res = SWIG_AsVal_size_t(argv[1], NULL);
+        _v = SWIG_CheckState(res);
+      }
+      if (_v) {
+        return _wrap_FitObjective_simulationResult__SWIG_0(self, args);
+      }
+    }
+  }
+  
+fail:
+  SWIG_SetErrorMsg(PyExc_NotImplementedError,"Wrong number or type of arguments for overloaded function 'FitObjective_simulationResult'.\n"
+    "  Possible C/C++ prototypes are:\n"
+    "    FitObjective::simulationResult(size_t) const\n"
+    "    FitObjective::simulationResult() const\n");
+  return 0;
+}
+
+
+SWIGINTERN PyObject *_wrap_FitObjective_experimentalData__SWIG_0(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+  PyObject *resultobj = 0;
+  FitObjective *arg1 = (FitObjective *) 0 ;
+  size_t arg2 ;
+  void *argp1 = 0 ;
+  int res1 = 0 ;
+  size_t val2 ;
+  int ecode2 = 0 ;
+  PyObject * obj0 = 0 ;
+  PyObject * obj1 = 0 ;
+  SimulationResult result;
+  
+  if (!PyArg_ParseTuple(args,(char *)"OO:FitObjective_experimentalData",&obj0,&obj1)) SWIG_fail;
+  res1 = SWIG_ConvertPtr(obj0, &argp1,SWIGTYPE_p_FitObjective, 0 |  0 );
+  if (!SWIG_IsOK(res1)) {
+    SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "FitObjective_experimentalData" "', argument " "1"" of type '" "FitObjective const *""'"); 
+  }
+  arg1 = reinterpret_cast< FitObjective * >(argp1);
+  ecode2 = SWIG_AsVal_size_t(obj1, &val2);
+  if (!SWIG_IsOK(ecode2)) {
+    SWIG_exception_fail(SWIG_ArgError(ecode2), "in method '" "FitObjective_experimentalData" "', argument " "2"" of type '" "size_t""'");
+  } 
+  arg2 = static_cast< size_t >(val2);
+  result = ((FitObjective const *)arg1)->experimentalData(arg2);
+  resultobj = SWIG_NewPointerObj((new SimulationResult(static_cast< const SimulationResult& >(result))), SWIGTYPE_p_SimulationResult, SWIG_POINTER_OWN |  0 );
+  return resultobj;
+fail:
+  return NULL;
+}
+
+
+SWIGINTERN PyObject *_wrap_FitObjective_experimentalData__SWIG_1(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+  PyObject *resultobj = 0;
+  FitObjective *arg1 = (FitObjective *) 0 ;
+  void *argp1 = 0 ;
+  int res1 = 0 ;
+  PyObject * obj0 = 0 ;
+  SimulationResult result;
+  
+  if (!PyArg_ParseTuple(args,(char *)"O:FitObjective_experimentalData",&obj0)) SWIG_fail;
+  res1 = SWIG_ConvertPtr(obj0, &argp1,SWIGTYPE_p_FitObjective, 0 |  0 );
+  if (!SWIG_IsOK(res1)) {
+    SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "FitObjective_experimentalData" "', argument " "1"" of type '" "FitObjective const *""'"); 
+  }
+  arg1 = reinterpret_cast< FitObjective * >(argp1);
+  result = ((FitObjective const *)arg1)->experimentalData();
+  resultobj = SWIG_NewPointerObj((new SimulationResult(static_cast< const SimulationResult& >(result))), SWIGTYPE_p_SimulationResult, SWIG_POINTER_OWN |  0 );
+  return resultobj;
+fail:
+  return NULL;
+}
+
+
+SWIGINTERN PyObject *_wrap_FitObjective_experimentalData(PyObject *self, PyObject *args) {
+  Py_ssize_t argc;
+  PyObject *argv[3] = {
+    0
+  };
+  Py_ssize_t ii;
+  
+  if (!PyTuple_Check(args)) SWIG_fail;
+  argc = args ? PyObject_Length(args) : 0;
+  for (ii = 0; (ii < 2) && (ii < argc); ii++) {
+    argv[ii] = PyTuple_GET_ITEM(args,ii);
+  }
+  if (argc == 1) {
+    int _v;
+    void *vptr = 0;
+    int res = SWIG_ConvertPtr(argv[0], &vptr, SWIGTYPE_p_FitObjective, 0);
+    _v = SWIG_CheckState(res);
+    if (_v) {
+      return _wrap_FitObjective_experimentalData__SWIG_1(self, args);
+    }
+  }
+  if (argc == 2) {
+    int _v;
+    void *vptr = 0;
+    int res = SWIG_ConvertPtr(argv[0], &vptr, SWIGTYPE_p_FitObjective, 0);
+    _v = SWIG_CheckState(res);
+    if (_v) {
+      {
+        int res = SWIG_AsVal_size_t(argv[1], NULL);
+        _v = SWIG_CheckState(res);
+      }
+      if (_v) {
+        return _wrap_FitObjective_experimentalData__SWIG_0(self, args);
+      }
+    }
+  }
+  
+fail:
+  SWIG_SetErrorMsg(PyExc_NotImplementedError,"Wrong number or type of arguments for overloaded function 'FitObjective_experimentalData'.\n"
+    "  Possible C/C++ prototypes are:\n"
+    "    FitObjective::experimentalData(size_t) const\n"
+    "    FitObjective::experimentalData() const\n");
+  return 0;
+}
+
+
+SWIGINTERN PyObject *_wrap_FitObjective_relativeDifference__SWIG_0(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+  PyObject *resultobj = 0;
+  FitObjective *arg1 = (FitObjective *) 0 ;
+  size_t arg2 ;
+  void *argp1 = 0 ;
+  int res1 = 0 ;
+  size_t val2 ;
+  int ecode2 = 0 ;
+  PyObject * obj0 = 0 ;
+  PyObject * obj1 = 0 ;
+  SimulationResult result;
+  
+  if (!PyArg_ParseTuple(args,(char *)"OO:FitObjective_relativeDifference",&obj0,&obj1)) SWIG_fail;
+  res1 = SWIG_ConvertPtr(obj0, &argp1,SWIGTYPE_p_FitObjective, 0 |  0 );
+  if (!SWIG_IsOK(res1)) {
+    SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "FitObjective_relativeDifference" "', argument " "1"" of type '" "FitObjective const *""'"); 
+  }
+  arg1 = reinterpret_cast< FitObjective * >(argp1);
+  ecode2 = SWIG_AsVal_size_t(obj1, &val2);
+  if (!SWIG_IsOK(ecode2)) {
+    SWIG_exception_fail(SWIG_ArgError(ecode2), "in method '" "FitObjective_relativeDifference" "', argument " "2"" of type '" "size_t""'");
+  } 
+  arg2 = static_cast< size_t >(val2);
+  result = ((FitObjective const *)arg1)->relativeDifference(arg2);
+  resultobj = SWIG_NewPointerObj((new SimulationResult(static_cast< const SimulationResult& >(result))), SWIGTYPE_p_SimulationResult, SWIG_POINTER_OWN |  0 );
+  return resultobj;
+fail:
+  return NULL;
+}
+
+
+SWIGINTERN PyObject *_wrap_FitObjective_relativeDifference__SWIG_1(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
+  PyObject *resultobj = 0;
+  FitObjective *arg1 = (FitObjective *) 0 ;
+  void *argp1 = 0 ;
+  int res1 = 0 ;
+  PyObject * obj0 = 0 ;
+  SimulationResult result;
+  
+  if (!PyArg_ParseTuple(args,(char *)"O:FitObjective_relativeDifference",&obj0)) SWIG_fail;
+  res1 = SWIG_ConvertPtr(obj0, &argp1,SWIGTYPE_p_FitObjective, 0 |  0 );
+  if (!SWIG_IsOK(res1)) {
+    SWIG_exception_fail(SWIG_ArgError(res1), "in method '" "FitObjective_relativeDifference" "', argument " "1"" of type '" "FitObjective const *""'"); 
+  }
+  arg1 = reinterpret_cast< FitObjective * >(argp1);
+  result = ((FitObjective const *)arg1)->relativeDifference();
+  resultobj = SWIG_NewPointerObj((new SimulationResult(static_cast< const SimulationResult& >(result))), SWIGTYPE_p_SimulationResult, SWIG_POINTER_OWN |  0 );
+  return resultobj;
+fail:
+  return NULL;
+}
+
+
+SWIGINTERN PyObject *_wrap_FitObjective_relativeDifference(PyObject *self, PyObject *args) {
+  Py_ssize_t argc;
+  PyObject *argv[3] = {
+    0
+  };
+  Py_ssize_t ii;
+  
+  if (!PyTuple_Check(args)) SWIG_fail;
+  argc = args ? PyObject_Length(args) : 0;
+  for (ii = 0; (ii < 2) && (ii < argc); ii++) {
+    argv[ii] = PyTuple_GET_ITEM(args,ii);
+  }
+  if (argc == 1) {
+    int _v;
+    void *vptr = 0;
+    int res = SWIG_ConvertPtr(argv[0], &vptr, SWIGTYPE_p_FitObjective, 0);
+    _v = SWIG_CheckState(res);
+    if (_v) {
+      return _wrap_FitObjective_relativeDifference__SWIG_1(self, args);
+    }
+  }
+  if (argc == 2) {
+    int _v;
+    void *vptr = 0;
+    int res = SWIG_ConvertPtr(argv[0], &vptr, SWIGTYPE_p_FitObjective, 0);
+    _v = SWIG_CheckState(res);
+    if (_v) {
+      {
+        int res = SWIG_AsVal_size_t(argv[1], NULL);
+        _v = SWIG_CheckState(res);
+      }
+      if (_v) {
+        return _wrap_FitObjective_relativeDifference__SWIG_0(self, args);
+      }
+    }
+  }
+  
+fail:
+  SWIG_SetErrorMsg(PyExc_NotImplementedError,"Wrong number or type of arguments for overloaded function 'FitObjective_relativeDifference'.\n"
+    "  Possible C/C++ prototypes are:\n"
+    "    FitObjective::relativeDifference(size_t) const\n"
+    "    FitObjective::relativeDifference() const\n");
+  return 0;
+}
+
+
 SWIGINTERN PyObject *FitObjective_swigregister(PyObject *SWIGUNUSEDPARM(self), PyObject *args) {
   PyObject *obj;
   if (!PyArg_ParseTuple(args,(char *)"O:swigregister", &obj)) return NULL;
@@ -124326,6 +124645,19 @@ static PyMethodDef SwigMethods[] = {
 	 { (char *)"FitObjective_numberOfFitElements", _wrap_FitObjective_numberOfFitElements, METH_VARARGS, (char *)"FitObjective_numberOfFitElements(FitObjective self) -> size_t"},
 	 { (char *)"FitObjective_experimental_array", _wrap_FitObjective_experimental_array, METH_VARARGS, (char *)"FitObjective_experimental_array(FitObjective self) -> vdouble1d_t"},
 	 { (char *)"FitObjective_simulation_array", _wrap_FitObjective_simulation_array, METH_VARARGS, (char *)"FitObjective_simulation_array(FitObjective self) -> vdouble1d_t"},
+	 { (char *)"FitObjective_numberOfIterations", _wrap_FitObjective_numberOfIterations, METH_VARARGS, (char *)"FitObjective_numberOfIterations(FitObjective self) -> size_t"},
+	 { (char *)"FitObjective_simulationResult", _wrap_FitObjective_simulationResult, METH_VARARGS, (char *)"\n"
+		"simulationResult(size_t i_item=0) -> SimulationResult\n"
+		"FitObjective_simulationResult(FitObjective self) -> SimulationResult\n"
+		""},
+	 { (char *)"FitObjective_experimentalData", _wrap_FitObjective_experimentalData, METH_VARARGS, (char *)"\n"
+		"experimentalData(size_t i_item=0) -> SimulationResult\n"
+		"FitObjective_experimentalData(FitObjective self) -> SimulationResult\n"
+		""},
+	 { (char *)"FitObjective_relativeDifference", _wrap_FitObjective_relativeDifference, METH_VARARGS, (char *)"\n"
+		"relativeDifference(size_t i_item=0) -> SimulationResult\n"
+		"FitObjective_relativeDifference(FitObjective self) -> SimulationResult\n"
+		""},
 	 { (char *)"FitObjective_swigregister", FitObjective_swigregister, METH_VARARGS, NULL},
 	 { (char *)"StandardNormal", _wrap_StandardNormal, METH_VARARGS, (char *)"\n"
 		"StandardNormal(double x) -> double\n"