diff --git a/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/FitPeak.h b/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/FitPeak.h
index 82b084da5617337eb94356a8aed3bedcf6bd7b55..bbc9576fd01cb385f07394ca997958a8bd092537 100644
--- a/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/FitPeak.h
+++ b/Code/Mantid/Framework/Algorithms/inc/MantidAlgorithms/FitPeak.h
@@ -47,6 +47,8 @@ namespace Algorithms
void setFitPeakCriteria(bool usepeakpostol, double peakpostol);
+ std::string getDebugMessage();
+
/// Fit peak and background together
bool simpleFit();
@@ -208,6 +210,11 @@ namespace Algorithms
/// Final goodness value (Rwp/Chi-square)
double m_finalGoodnessValue;
+ ///
+ size_t m_numFitCalls;
+
+ /// String stream
+ std::stringstream m_sstream;
};
@@ -410,6 +417,9 @@ namespace Algorithms
// std::map<std::string, double> m_fitErrorPeakFunc;
// std::map<std::string, double> m_fitErrorBkgdFunc;
+ /// Option on output
+ bool m_lightWeightOutput;
+
};
diff --git a/Code/Mantid/Framework/Algorithms/src/FitPeak.cpp b/Code/Mantid/Framework/Algorithms/src/FitPeak.cpp
index 9ba7ad82a60116c17bab206a6e0fe44675d2af93..3e912a6f3c8ca2dd282b9560171a952a51cdbdfb 100644
--- a/Code/Mantid/Framework/Algorithms/src/FitPeak.cpp
+++ b/Code/Mantid/Framework/Algorithms/src/FitPeak.cpp
@@ -67,7 +67,7 @@ namespace Algorithms
*/
FitOneSinglePeak::FitOneSinglePeak() : m_fitMethodSet(false), m_peakRangeSet(false),
m_peakWidthSet(false), m_peakWindowSet(false), m_usePeakPositionTolerance(false),
- m_wsIndex(0)
+ m_wsIndex(0), m_numFitCalls(0), m_sstream("")
{
}
@@ -167,7 +167,24 @@ namespace Algorithms
void FitOneSinglePeak::setFittingMethod(std::string minimizer, std::string costfunction)
{
m_minimizer = minimizer;
- m_costFunction = costfunction;
+ if (costfunction == "Chi-Square")
+ {
+ m_costFunction = "Least squares";
+ }
+ else if (costfunction == "Rwp")
+ {
+ m_costFunction = "Rwp";
+ }
+ else if (costfunction == "Least squares")
+ {
+ m_costFunction = costfunction;
+ }
+ else
+ {
+ stringstream errss;
+ errss << "FitOneSinglePeak: cost function " << costfunction << " is not supported. ";
+ throw runtime_error(errss.str());
+ }
m_fitMethodSet = true;
@@ -192,8 +209,10 @@ namespace Algorithms
if (usrwidth <= 0)
{
// Set up default FWHM if user does not give reasonable peak width
- g_log.warning() << "Client inputs user-defined peak width = " << usrwidth
- << "; Automatically reset to 4 as default." << "\n";
+
+ m_sstream << "Client inputs user-defined peak width = " << usrwidth
+ << "; Automatically reset to 4 as default." << "\n";
+
if (!fitwithsteppedfwhm)
{
fitwithsteppedfwhm = true;
@@ -224,8 +243,8 @@ namespace Algorithms
int i_centre = static_cast<int>(getVectorIndex(m_dataWS->readX(m_wsIndex), m_peakFunc->centre()));
int i_maxindex = static_cast<int>(vecX.size())-1;
- g_log.information() << "FWHM to guess. Range = " << minfwhm << ", " << maxfwhm
- << "; Step = " << stepsize << "\n";
+ m_sstream << "FWHM to guess. Range = " << minfwhm << ", " << maxfwhm
+ << "; Step = " << stepsize << "\n";
if (stepsize == 0 || maxfwhm < minfwhm)
throw runtime_error("FWHM is not given right.");
@@ -243,17 +262,17 @@ namespace Algorithms
double in_fwhm = vecX[irightside] - vecX[ileftside];
if (in_fwhm < 1.0E-20)
- {
- g_log.warning() << "It is impossible to have zero peak width as iCentre = "
- << i_centre << ", iWidth = " << iwidth << "\n"
- << "More information: Spectrum = " << m_wsIndex << "; Range of X is "
- << vecX.front() << ", " << vecX.back()
- << "; Peak centre = " << vecX[i_centre];
+ {
+ m_sstream << "It is impossible to have zero peak width as iCentre = "
+ << i_centre << ", iWidth = " << iwidth << "\n"
+ << "More information: Spectrum = " << m_wsIndex << "; Range of X is "
+ << vecX.front() << ", " << vecX.back()
+ << "; Peak centre = " << vecX[i_centre] << "\n";
}
else
{
- g_log.debug() << "Fx330 i_width = " << iwidth << ", i_left = " << ileftside << ", i_right = "
- << irightside << ", FWHM = " << in_fwhm << ".\n";
+ m_sstream << "Fx330 i_width = " << iwidth << ", i_left = " << ileftside << ", i_right = "
+ << irightside << ", FWHM = " << in_fwhm << ".\n";
}
m_vecFWHM.push_back(in_fwhm);
@@ -313,11 +332,20 @@ namespace Algorithms
return true;
}
+ //----------------------------------------------------------------------------------------------
+ /** Get debug message
+ */
+ std::string FitOneSinglePeak::getDebugMessage()
+ {
+ return m_sstream.str();
+ }
+
//----------------------------------------------------------------------------------------------
/** Fit peak with simple schemem
*/
bool FitOneSinglePeak::simpleFit()
- {
+ {
+ m_numFitCalls = 0;
string errmsg;
if (!hasSetupToFitPeak(errmsg))
{
@@ -333,7 +361,7 @@ namespace Algorithms
compfunc->addFunction(m_peakFunc);
compfunc->addFunction(m_bkgdFunc);
- g_log.information() << "One-Step-Fit Function: " << compfunc->asString() << "\n";
+ m_sstream << "One-Step-Fit Function: " << compfunc->asString() << "\n";
// Store starting setup
push(m_peakFunc, m_bkupPeakFunc);
@@ -344,7 +372,7 @@ namespace Algorithms
for (size_t i = 0; i < numfits; ++i)
{
// set FWHM
- g_log.debug() << "[SingleStepFit] FWHM = " << m_vecFWHM[i] << "\n";
+ m_sstream << "[SingleStepFit] FWHM = " << m_vecFWHM[i] << "\n";
m_peakFunc->setFwhm(m_vecFWHM[i]);
// fit and process result
@@ -365,8 +393,9 @@ namespace Algorithms
m_finalGoodnessValue = m_bestRwp;
- g_log.information() << "One-Step-Fit Best (Chi^2 = " << m_bestRwp << ") Fitted Function: "
- << compfunc->asString() << "\n";
+ m_sstream << "One-Step-Fit Best (Chi^2 = " << m_bestRwp << ") Fitted Function: "
+ << compfunc->asString() << "\n"
+ << "Number of calls of Fit = " << m_numFitCalls << "\n";
return false;
}
@@ -409,8 +438,9 @@ namespace Algorithms
double curpeakheight = svvalues[0];
// Get maximum peak value among
- const MantidVec& vecX = dataws->readX(wsindex);
+ // const MantidVec& vecX = dataws->readX(wsindex);
+ const MantidVec& vecX = dataws->readX(wsindex);
const MantidVec& vecY = dataws->readY(wsindex);
double ymax = vecY[ixmin+1];
size_t iymax = ixmin+1;
@@ -423,10 +453,11 @@ namespace Algorithms
iymax = i;
}
}
- g_log.debug() << "Estimate-Peak-Height: Current peak height = " << curpeakheight
- << ". Estimate-Peak-Height: Maximum Y value between " << vecX[ixmin] << " and "
- << vecX[ixmax] << " is "
- << ymax << " at X = " << vecX[iymax] << ".\n";
+
+ m_sstream << "Estimate-Peak-Height: Current peak height = " << curpeakheight
+ << ". Estimate-Peak-Height: Maximum Y value between " << vecX[ixmin] << " and "
+ << vecX[ixmax] << " is "
+ << ymax << " at X = " << vecX[iymax] << ".\n";
// Compute peak height (not the maximum peak intensity)
double estheight = ymax/curpeakheight*peakfunc->height();
@@ -475,12 +506,13 @@ namespace Algorithms
// Check validity and debug output
if (!peakfunc)
throw std::runtime_error("fitPeakFunction's input peakfunc has not been initialized.");
- else
- g_log.debug() << "Function (to fit): " << peakfunc->asString() << " From "
- << startx << " to " << endx << ".\n";
+
+ m_sstream << "Function (to fit): " << peakfunc->asString() << " From "
+ << startx << " to " << endx << ".\n";
double goodness = fitFunctionSD(peakfunc, dataws, wsindex, startx, endx, false);
- g_log.debug() << "Peak parameter goodness-Fit = " << goodness << "\n";
+
+ m_sstream << "Peak parameter goodness-Fit = " << goodness << "\n";
return goodness;
}
@@ -494,6 +526,8 @@ namespace Algorithms
*/
bool FitOneSinglePeak::highBkgdFit()
{
+ m_numFitCalls = 0;
+
// Check and initialization
string errmsg;
if (!hasSetupToFitPeak(errmsg))
@@ -501,6 +535,10 @@ namespace Algorithms
g_log.error(errmsg);
throw runtime_error("Object has not been set up completely to fit peak.");
}
+ else
+ {
+ m_sstream << "F1158: Well-setup and good to go!\n";
+ }
m_bestRwp = DBL_MAX;
@@ -529,8 +567,8 @@ namespace Algorithms
// Set FWHM
m_peakFunc->setFwhm(m_vecFWHM[i]);
- g_log.debug() << "Round " << i << " of " << m_vecFWHM.size() << ". Using proposed FWHM = "
- << m_vecFWHM[i] << "\n";
+ m_sstream << "Round " << i << " of " << m_vecFWHM.size() << ". Using proposed FWHM = "
+ << m_vecFWHM[i] << "\n";
// Fit
double rwp = fitPeakFunction(m_peakFunc, purePeakWS, 0, m_minFitX, m_maxFitX);
@@ -546,8 +584,9 @@ namespace Algorithms
m_finalFitGoodness = fitCompositeFunction(m_peakFunc, m_bkgdFunc, m_dataWS, m_wsIndex,
m_minFitX, m_maxFitX);
- g_log.information() << "MultStep-Fit: Best Fitted Peak: " << m_peakFunc->asString()
- << "Final " << m_costFunction << " = " << m_finalFitGoodness << "\n";
+ m_sstream << "MultStep-Fit: Best Fitted Peak: " << m_peakFunc->asString()
+ << "Final " << m_costFunction << " = " << m_finalFitGoodness << "\n"
+ << "Number of calls on Fit = " << m_numFitCalls << "\n";
return false;
}
@@ -646,7 +685,6 @@ namespace Algorithms
IAlgorithm_sptr fit;
try
{
-
fit = createChildAlgorithm("Fit", -1, -1, true);
}
catch (Exception::NotFoundError &)
@@ -657,6 +695,8 @@ namespace Algorithms
throw std::runtime_error(errss.str());
}
+ m_sstream << "F1200 Cost function is " << m_costFunction << "\n";
+
// Set the properties
fit->setProperty("Function", fitfunc);
fit->setProperty("InputWorkspace", dataws);
@@ -669,8 +709,8 @@ namespace Algorithms
fit->setProperty("CalcErrors", true);
// Execute fit and get result of fitting background
- g_log.debug() << "FitSingleDomain: Fit " << fit->asString() << "; StartX = " << xmin
- << ", EndX = " << xmax << ".\n";
+ m_sstream << "FitSingleDomain: Fit " << fit->asString() << "; StartX = " << xmin
+ << ", EndX = " << xmax << ".\n";
fit->executeAsChildAlg();
if (!fit->isExecuted())
@@ -678,6 +718,7 @@ namespace Algorithms
g_log.error("Fit for background is not executed. ");
throw std::runtime_error("Fit for background is not executed. ");
}
+ ++ m_numFitCalls;
// Retrieve result
std::string fitStatus = fit->getProperty("OutputStatus");
@@ -696,9 +737,9 @@ namespace Algorithms
}
// Debug information
- g_log.debug() << "FitSingleDomain Fitted-Function " << fitfunc->asString()
- << ": Fit-status = " << fitStatus
- << ", chi^2 = " << chi2 << ".\n";
+ m_sstream << "[F1201] FitSingleDomain Fitted-Function " << fitfunc->asString()
+ << ": Fit-status = " << fitStatus
+ << ", chi^2 = " << chi2 << ".\n";
return chi2;
}
@@ -759,7 +800,7 @@ namespace Algorithms
fit->setProperty("Minimizer", m_minimizer);
fit->setProperty("CostFunction", "Least squares");
- g_log.debug() << "FitMultiDomain: Funcion " << funcmd->asString() << "\n";
+ m_sstream << "FitMultiDomain: Funcion " << funcmd->asString() << "\n";
// Execute
fit->execute();
@@ -767,17 +808,18 @@ namespace Algorithms
{
throw runtime_error("Fit is not executed on multi-domain function/data. ");
}
+ ++ m_numFitCalls;
// Retrieve result
std::string fitStatus = fit->getProperty("OutputStatus");
- g_log.debug() << "[DB] Multi-domain fit status: " << fitStatus << ".\n";
+ m_sstream << "[DB] Multi-domain fit status: " << fitStatus << ".\n";
double chi2 = EMPTY_DBL();
if (fitStatus == "success")
{
chi2 = fit->getProperty("OutputChi2overDoF");
- g_log.debug() << "FitMultidomain: Successfully-Fitted Function " <<fitfunc->asString()
- << ", Chi^2 = "<< chi2 << "\n";
+ m_sstream << "FitMultidomain: Successfully-Fitted Function " <<fitfunc->asString()
+ << ", Chi^2 = "<< chi2 << "\n";
}
return chi2;
@@ -805,7 +847,7 @@ namespace Algorithms
// Do calculation for starting chi^2/Rwp
bool modecal = true;
double goodness_init = fitFunctionSD(compfunc, dataws, wsindex, startx, endx, modecal);
- g_log.debug() << "Peak+Backgruond: Pre-fit Goodness = " << goodness_init << "\n";
+ m_sstream << "Peak+Backgruond: Pre-fit Goodness = " << goodness_init << "\n";
map<string, double> bkuppeakmap, bkupbkgdmap;
push(peakfunc, bkuppeakmap);
@@ -820,8 +862,9 @@ namespace Algorithms
// Check fit result
goodness = checkFittedPeak(peakfunc, goodness, errorreason);
+
if (errorreason.size() > 0)
- g_log.information() << "Error reason: " << errorreason << "\n";
+ m_sstream << "Error reason: " << errorreason << "\n";
double goodness_final = DBL_MAX;
if (goodness <= goodness_init)
@@ -834,15 +877,17 @@ namespace Algorithms
{
// A worse result is got. Revert to original function parameters
goodness_final = goodness_init;
- g_log.information() << "Fit peak/background composite function FAILS to render a better solution. "
- << "Input cost function value = " << goodness_init << ", output cost function value = "
- << goodness << "\n";
+
+ m_sstream << "Fit peak/background composite function FAILS to render a better solution. "
+ << "Input cost function value = " << goodness_init << ", output cost function value = "
+ << goodness << "\n";
+
pop(bkuppeakmap, peakfunc);
pop(bkupbkgdmap, bkgdfunc);
}
else
{
- g_log.error("Fit peak-background function fails in all approaches! ");
+ m_sstream << "Fit peak-background function fails in all approaches! \n";
}
return goodness_final;
@@ -975,8 +1020,8 @@ namespace Algorithms
fitsuccess = false;
}
- g_log.debug() << "Process and Store is called. " << "Rwp = " << rwp << ", best Rwp = "
- << m_bestRwp << ", Fit success = " << fitsuccess << "\n";
+ m_sstream << "Process and Store is called. " << "Rwp = " << rwp << ", best Rwp = "
+ << m_bestRwp << ", Fit success = " << fitsuccess << "\n";
// Store result if
if (rwp < m_bestRwp && fitsuccess)
@@ -992,7 +1037,7 @@ namespace Algorithms
}
else if (!fitsuccess)
{
- g_log.debug() << "Reason of fit's failure: " << failreason << "\n";
+ m_sstream << "Reason of fit's failure: " << failreason << "\n";
}
return;
@@ -1205,6 +1250,9 @@ namespace Algorithms
{
fit1peakalg.simpleFit();
}
+ string dbmsg = fit1peakalg.getDebugMessage();
+ g_log.information(dbmsg);
+
m_finalGoodnessValue = fit1peakalg.getFitCostFunctionValue();
map<string, double> peakfuncfiterrormap, bkgdfuncfiterrormap;
@@ -1390,7 +1438,7 @@ namespace Algorithms
// Generate background function
m_bkgdFunc = boost::dynamic_pointer_cast<IBackgroundFunction>(
FunctionFactory::Instance().createFunction(bkgdtype));
- g_log.debug() << "Created background function of type " << bkgdtype << "\n";
+ // g_log.debug() << "Created background function of type " << bkgdtype << "\n";
// Set background function parameter values
m_bkgdParameterNames = getProperty("BackgroundParameterNames");
@@ -1429,7 +1477,7 @@ namespace Algorithms
string peaktype = parseFunctionTypeFull(peaktypeprev, defaultparorder);
m_peakFunc = boost::dynamic_pointer_cast<IPeakFunction>(
FunctionFactory::Instance().createFunction(peaktype));
- g_log.debug() << "Create peak function of type " << peaktype << "\n";
+ // g_log.debug() << "Create peak function of type " << peaktype << "\n";
// Peak parameters' names
m_peakParameterNames = getProperty("PeakParameterNames");
@@ -1464,7 +1512,7 @@ namespace Algorithms
m_peakFunc->setParameter(m_peakParameterNames[i], vec_peakparvalues[i]);
}
- g_log.information() << "Created peak function " << m_peakFunc->asString() << "\n";
+ // g_log.information() << "Created peak function " << m_peakFunc->asString() << "\n";
return;
}
@@ -1504,9 +1552,11 @@ namespace Algorithms
// Check validity on peak centre
double centre_guess = m_peakFunc->centre();
+#if 0
g_log.debug() << "Fit Peak with given window: Guessed center = " << centre_guess
<< " x-min = " << m_minFitX
<< ", x-max = " << m_maxFitX << "\n";
+#endif
if (m_minFitX >= centre_guess || m_maxFitX <= centre_guess)
{
g_log.error("Peak centre is out side of fit window.");
@@ -1530,7 +1580,7 @@ namespace Algorithms
size_t i_minFitX = getVectorIndex(m_dataWS->readX(m_wsIndex), m_minFitX);
size_t i_maxFitX = getVectorIndex(m_dataWS->readX(m_wsIndex), m_maxFitX);
- g_log.debug() << "[DB] i_min/max Fit X = " << i_minFitX << ", " << i_maxFitX << "\n";
+ // g_log.debug() << "[DB] i_min/max Fit X = " << i_minFitX << ", " << i_maxFitX << "\n";
// Data workspace
size_t nspec = 3;
diff --git a/Code/Mantid/Framework/Algorithms/test/FitPeakTest.h b/Code/Mantid/Framework/Algorithms/test/FitPeakTest.h
index 3f694f8f649985645a5c969f18a32bc23cac4d4a..29a371a9e311a2b8cb322d84354db5b60d94a200 100644
--- a/Code/Mantid/Framework/Algorithms/test/FitPeakTest.h
+++ b/Code/Mantid/Framework/Algorithms/test/FitPeakTest.h
@@ -34,7 +34,7 @@ public:
//----------------------------------------------------------------------------------------------
/** Test on init and setup
*/
- void test_Init()
+ void Ptest_Init()
{
// Generate input workspace
MatrixWorkspace_sptr dataws = gen_4866P5Data();
@@ -79,7 +79,7 @@ public:
//----------------------------------------------------------------------------------------------
/** Test on fit a peak with significantly high background
*/
- void test_FitPeakWithHighBkgd()
+ void Ptest_FitPeakWithHighBkgd()
{
// Generate input workspace
MatrixWorkspace_sptr dataws = gen_4866P5Data();
@@ -114,6 +114,7 @@ public:
fitpeak.setProperty("MinGuessedPeakWidth", 2);
fitpeak.setProperty("MaxGuessedPeakWidth", 20);
fitpeak.setProperty("GuessedPeakWidthStep", 2);
+ // fitpeak.setProperty("OutputFitFunctionOnly", false);
// Execute
fitpeak.execute();