diff --git a/Code/Mantid/Framework/API/inc/MantidAPI/IFuncMinimizer.h b/Code/Mantid/Framework/API/inc/MantidAPI/IFuncMinimizer.h
index ee45efe672c45976eaa764d737f3332899dae461..e3532a0f53c2ff1e6b002c112f4326dfb03186a8 100644
--- a/Code/Mantid/Framework/API/inc/MantidAPI/IFuncMinimizer.h
+++ b/Code/Mantid/Framework/API/inc/MantidAPI/IFuncMinimizer.h
@@ -69,6 +69,10 @@ public:
/// Get value of cost function
virtual double costFunctionVal() = 0;
+ /// Finalize minimization, eg store additional outputs
+ virtual void finalize() {}
+
+
protected:
/// Error string.
std::string m_errorString;
diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/FABADAMinimizer.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/FABADAMinimizer.h
index 9e73e1899086a021bc5519681ecf6f17585aece6..751e195e233676fd8a9f8be9af86c8a123189af1 100644
--- a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/FABADAMinimizer.h
+++ b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/FABADAMinimizer.h
@@ -49,7 +49,8 @@ public:
virtual bool iterate(size_t iter);
/// Return current value of the cost function
virtual double costFunctionVal();
- void finalize();
+ /// Finalize minimization, eg store additional outputs
+ virtual void finalize();
private:
/// Pointer to the cost function. Must be the least squares.
diff --git a/Code/Mantid/Framework/CurveFitting/src/FABADAMinimizer.cpp b/Code/Mantid/Framework/CurveFitting/src/FABADAMinimizer.cpp
index 1d6ddced563056ec55945d5fca264fd322f36fdb..071a288ae706f03d36efc8a127194d8f4621a746 100644
--- a/Code/Mantid/Framework/CurveFitting/src/FABADAMinimizer.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/FABADAMinimizer.cpp
@@ -39,6 +39,12 @@ Kernel::Logger g_log("FABADAMinimizer");
const size_t convergenceMaxIterations = 50000;
// number of iterations when convergence isn't expected
const size_t lowerIterationLimit = 350;
+// very large number
+const double largeNumber = 1e100;
+// jump checking rate
+const size_t jumpCheckingRate = 200;
+// low jump limit
+const double lowJumpLimit = 1e-25;
}
DECLARE_FUNCMINIMIZER(FABADAMinimizer, FABADA)
@@ -118,12 +124,12 @@ void FABADAMinimizer::initialize(API::ICostFunction_sptr function,
if (bcon->hasLower()) {
m_lower.push_back(bcon->lower());
} else {
- m_lower.push_back(-10e100);
+ m_lower.push_back(-largeNumber);
}
if (bcon->hasUpper()) {
m_upper.push_back(bcon->upper());
} else {
- m_upper.push_back(10e100);
+ m_upper.push_back(largeNumber);
}
if (p < m_lower[i]) {
p = m_lower[i];
@@ -135,8 +141,8 @@ void FABADAMinimizer::initialize(API::ICostFunction_sptr function,
}
}
} else {
- m_lower.push_back(-10e100);
- m_upper.push_back(10e100);
+ m_lower.push_back(-largeNumber);
+ m_upper.push_back(largeNumber);
}
std::vector<double> v;
v.push_back(p);
@@ -161,7 +167,7 @@ void FABADAMinimizer::initialize(API::ICostFunction_sptr function,
/// Do one iteration. Returns true if iterations to be continued, false if they
/// must stop.
-bool FABADAMinimizer::iterate(size_t iter) {
+bool FABADAMinimizer::iterate(size_t) {
if (!m_leastSquares) {
throw std::runtime_error("Cost function isn't set up.");
@@ -270,8 +276,6 @@ bool FABADAMinimizer::iterate(size_t iter) {
}
}
- const size_t jumpCheckingRate = 200;
- const double lowJumpLimit = 1e-25;
const double jumpAR = getProperty("JumpAcceptanceRate");
// Update the jump once each jumpCheckingRate iterations
@@ -314,8 +318,8 @@ bool FABADAMinimizer::iterate(size_t iter) {
}
} // for i
- m_counter +=
- 1; // Update the counter, after finishing the iteration for each parameter
+ // Update the counter, after finishing the iteration for each parameter
+ m_counter += 1;
// Check if Chi square has converged for all the parameters.
if (m_counter > lowerIterationLimit && !m_converged) {
@@ -362,9 +366,7 @@ bool FABADAMinimizer::iterate(size_t iter) {
" iterations.\n Try to set better initial values for parameters: " +
failed);
}
- }
-
- else {
+ } else {
// If convergence has been reached, continue untill complete the chain
// length.
if (m_counter <= m_numberIterations) {
@@ -376,22 +378,18 @@ bool FABADAMinimizer::iterate(size_t iter) {
throw std::length_error("Convegence reached but Max Iterations parameter "
"insufficient for creating the whole chain.\n "
"Increase Max Iterations");
- return false;
- }
-
- // When the all the iterations have been done, calculate and show all the
- // results.
- else {
- finalize();
- return false;
}
+ // nothing else to do, stop interations
+ return false;
}
-
+ // can we even get here?
return true;
}
double FABADAMinimizer::costFunctionVal() { return m_chi2; }
+/// When the all the iterations have been done, calculate and show all the
+/// results.
void FABADAMinimizer::finalize() {
// Creating the reduced chain (considering only one each "Steps between
// values" values)
@@ -452,9 +450,9 @@ void FABADAMinimizer::finalize() {
error_rigth[j] = *pos_right - *pos_par;
}
- const bool cond1 = !getPropertyValue("Parameters").empty();
+ const bool outputParametersTable = !getPropertyValue("Parameters").empty();
- if (cond1) {
+ if (outputParametersTable) {
// Create the workspace for the parameters' value and errors.
API::ITableWorkspace_sptr wsPdfE =
@@ -546,9 +544,9 @@ void FABADAMinimizer::finalize() {
// Set and name the PDF workspace.
setProperty("PDF", ws);
- const bool cond3 = !getPropertyValue("Chains").empty();
+ const bool outputChains = !getPropertyValue("Chains").empty();
- if (cond3) {
+ if (outputChains) {
// Create the workspace for the complete parameters' chain (the last
// histogram is for the Chi square).
@@ -572,9 +570,9 @@ void FABADAMinimizer::finalize() {
// Read if necessary to show the workspace for the converged part of the
// chain.
- const bool cond4 = !getPropertyValue("ConvergedChain").empty();
+ const bool outputConvergedChains = !getPropertyValue("ConvergedChain").empty();
- if (cond4) {
+ if (outputConvergedChains) {
// Create the workspace for the converged part of the chain.
API::MatrixWorkspace_sptr wsConv = API::WorkspaceFactory::Instance().create(
"Workspace2D", nParams + 1, conv_length, conv_length);
@@ -598,9 +596,9 @@ void FABADAMinimizer::finalize() {
}
// Read if necessary to show the workspace for the Chi square values.
- const bool cond5 = !getPropertyValue("CostFunctionTable").empty();
+ const bool outputCostFunctionTable = !getPropertyValue("CostFunctionTable").empty();
- if (cond5) {
+ if (outputCostFunctionTable) {
// Create the workspace for the Chi square values.
API::ITableWorkspace_sptr wsChi2 =
diff --git a/Code/Mantid/Framework/CurveFitting/src/Fit.cpp b/Code/Mantid/Framework/CurveFitting/src/Fit.cpp
index b0e1c9b99b332dfb5a691440a0984ed531e29c7f..691c124409b3ae99a5e9cba7499b0da0d525bcd7 100644
--- a/Code/Mantid/Framework/CurveFitting/src/Fit.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/Fit.cpp
@@ -445,6 +445,8 @@ void Fit::exec() {
}
g_log.debug() << "Number of minimizer iterations=" << iter << "\n";
+ minimizer->finalize();
+
if (iter >= maxIterations) {
if (!errorString.empty()) {
errorString += '\n';