diff --git a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFit.h b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFit.h
index 498c8a8d06a16b74931a472f22ef64b1c6262575..cc4b2144a8adbc3e75a3a33921c0b855e56b933e 100644
--- a/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFit.h
+++ b/Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFit.h
@@ -222,7 +222,7 @@ namespace CurveFitting
void addParameterToMCMinimize(vector<string>& parnamesforMC, string parname);
/// Calculate diffraction pattern in Le Bail algorithm for MC Random walk
- bool calculateDiffractionPatternMC(const MantidVec &vecX, const MantidVec &vecY,
+ bool calculateDiffractionPattern(const MantidVec &vecX, const MantidVec &vecY,
bool inputraw, bool outputwithbkgd,
MantidVec& vecBkgd, MantidVec& values,
Rfactor& rfactor);
@@ -266,7 +266,7 @@ namespace CurveFitting
void storeBackgroundParameters(vector<double> &bkgdparamvec);
/// Restore/recover the buffered background parameters to m_background function
- void recoverBackgroundParameters(vector<double> bkgdparamvec);
+ void recoverBackgroundParameters(const vector<double> &bkgdparamvec);
/// Propose new background parameters
void proposeNewBackgroundValues();
@@ -408,7 +408,7 @@ namespace CurveFitting
vector<string> m_bkgdParameterNames;
size_t m_numberBkgdParameters;
vector<double> m_bkgdParameterBuffer;
- vector<double> m_bkgdParameterBest;
+ vector<double> m_bestBkgdParams;
int m_roundBkgd;
vector<double> m_bkgdParameterStepVec;
diff --git a/Code/Mantid/Framework/CurveFitting/src/LeBailFit.cpp b/Code/Mantid/Framework/CurveFitting/src/LeBailFit.cpp
index 0ded7fe2dd74d6d3387aa3bcaf69f50e9f6decd1..11ee2cf0f64d1d457baaca5ba877d5e10389dc7d 100644
--- a/Code/Mantid/Framework/CurveFitting/src/LeBailFit.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/LeBailFit.cpp
@@ -28,6 +28,12 @@ as peak heights are calculated but not refined but highly correlated to backgrou
See [[Le Bail Fit]].
*WIKI*/
+/* COMMIT NOTES *
+ 1. Rename calculateDiffractionPatternMC to calculateDiffractionPattern
+ 2.
+
+ * COMMIT NOTES */
+
#include "MantidCurveFitting/LeBailFit.h"
#include "MantidKernel/ListValidator.h"
#include "MantidAPI/TableRow.h"
@@ -416,8 +422,8 @@ namespace CurveFitting
// Calculate background
vector<double> emptyvec;
- bool resultphysical = calculateDiffractionPatternMC(m_dataWS->readX(m_wsIndex), m_dataWS->readY(m_wsIndex),
- true, true, emptyvec, vecY, rfactor);
+ bool resultphysical = calculateDiffractionPattern(m_dataWS->readX(m_wsIndex), m_dataWS->readY(m_wsIndex),
+ true, true, emptyvec, vecY, rfactor);
if (!resultphysical)
{
@@ -465,11 +471,11 @@ namespace CurveFitting
*/
void LeBailFit::execRefineBackground()
{
- // 0. Set up
+ // Set up class variables for background
m_bkgdParameterNames = m_backgroundFunction->getParameterNames();
m_numberBkgdParameters = m_bkgdParameterNames.size();
m_bkgdParameterBuffer.resize(m_numberBkgdParameters);
- m_bkgdParameterBest.resize(m_numberBkgdParameters);
+ m_bestBkgdParams.resize(m_numberBkgdParameters);
m_roundBkgd = 0;
m_bkgdParameterStepVec.resize(m_numberBkgdParameters, 0.01);
for (size_t i = 1; i < m_numberBkgdParameters; ++i)
@@ -478,8 +484,8 @@ namespace CurveFitting
}
// 1. Generate domain and value
- const vector<double> vecX = m_dataWS->readX(m_wsIndex);
- const vector<double> vecY = m_dataWS->readY(m_wsIndex);
+ const MantidVec& vecX = m_dataWS->readX(m_wsIndex);
+ const MantidVec& vecY = m_dataWS->readY(m_wsIndex);
vector<double> valueVec(vecX.size(), 0);
size_t numpts = vecX.size();
@@ -498,14 +504,14 @@ namespace CurveFitting
}
map<string, double> parammap = convertToDoubleMap(m_funcParameters);
m_lebailFunction->setProfileParameterValues(parammap);
- calculateDiffractionPatternMC(m_outputWS->readX(INPUTPUREPEAKINDEX), m_outputWS->readY(INPUTPUREPEAKINDEX),
+ calculateDiffractionPattern(m_outputWS->readX(INPUTPUREPEAKINDEX), m_outputWS->readY(INPUTPUREPEAKINDEX),
false, true, backgroundvalues, valueVec, currR);
Rfactor bestR = currR;
- storeBackgroundParameters(m_bkgdParameterBest);
+ storeBackgroundParameters(m_bestBkgdParams);
stringstream bufss;
bufss << "Starting background parameter ";
- for (size_t i = 0; i < m_bkgdParameterBest.size(); ++i)
- bufss << "[" << i << "] = " << m_bkgdParameterBest[i] << ", ";
+ for (size_t i = 0; i < m_bestBkgdParams.size(); ++i)
+ bufss << "[" << i << "] = " << m_bestBkgdParams[i] << ", ";
bufss << ". Starting Rwp = " << currR.Rwp;
g_log.notice(bufss.str());
@@ -525,7 +531,7 @@ namespace CurveFitting
}
map<string, double> parammap = convertToDoubleMap(m_funcParameters);
m_lebailFunction->setProfileParameterValues(parammap);
- calculateDiffractionPatternMC(m_outputWS->readX(INPUTPUREPEAKINDEX), m_outputWS->readY(INPUTPUREPEAKINDEX),
+ calculateDiffractionPattern(m_outputWS->readX(INPUTPUREPEAKINDEX), m_outputWS->readY(INPUTPUREPEAKINDEX),
false, true, backgroundvalues, valueVec, newR);
g_log.information() << "[DBx800] New Rwp = " << newR.Rwp << ", Rp = " << newR.Rp << ".\n";
@@ -546,12 +552,12 @@ namespace CurveFitting
{
// Is it the best?
bestR = newR;
- storeBackgroundParameters(m_bkgdParameterBest);
+ storeBackgroundParameters(m_bestBkgdParams);
stringstream bufss;
bufss << "Temp best background parameter ";
- for (size_t i = 0; i < m_bkgdParameterBest.size(); ++i)
- bufss << "[" << i << "] = " << m_bkgdParameterBest[i] << ", ";
+ for (size_t i = 0; i < m_bestBkgdParams.size(); ++i)
+ bufss << "[" << i << "] = " << m_bestBkgdParams[i] << ", ";
g_log.information(bufss.str());
}
}
@@ -561,7 +567,7 @@ namespace CurveFitting
}
// 3. Recover the best
- recoverBackgroundParameters(m_bkgdParameterBest);
+ recoverBackgroundParameters(m_bestBkgdParams);
stringstream bufss1;
bufss1 << "Best background parameter ";
@@ -578,7 +584,7 @@ namespace CurveFitting
}
parammap = convertToDoubleMap(m_funcParameters);
m_lebailFunction->setProfileParameterValues(parammap);
- calculateDiffractionPatternMC(m_outputWS->readX(INPUTPUREPEAKINDEX), m_outputWS->readY(INPUTPUREPEAKINDEX),
+ calculateDiffractionPattern(m_outputWS->readX(INPUTPUREPEAKINDEX), m_outputWS->readY(INPUTPUREPEAKINDEX),
false, true, backgroundvalues, valueVec, outputR);
g_log.notice() << "[DBx604] Best Rwp = " << bestR.Rwp << ", vs. recovered best Rwp = " << outputR.Rwp << ".\n";
@@ -635,7 +641,7 @@ namespace CurveFitting
/** Restore/recover the buffered background parameters to m_background function
* @param bkgdparamvec :: vector holding the background parameters whose order is same in background function
*/
- void LeBailFit::recoverBackgroundParameters(vector<double> bkgdparamvec)
+ void LeBailFit::recoverBackgroundParameters(const vector<double>& bkgdparamvec)
{
for (size_t i = 0; i < m_numberBkgdParameters; ++i)
{
@@ -751,7 +757,8 @@ namespace CurveFitting
else
{
g_log.debug() << "DBx307: Cropped Workspace... Range From " << cropws->readX(wsindex)[0] << " To "
- << cropws->readX(wsindex).back() << "\n";
+ << cropws->readX(wsindex).back() << " of size " << cropws->readX(wsindex).size()
+ << "\n";
}
return cropws;
@@ -1489,7 +1496,7 @@ namespace CurveFitting
map<string, double> pardblmap = convertToDoubleMap(parammap);
m_lebailFunction->setProfileParameterValues(pardblmap);
- bool startvaluevalid = calculateDiffractionPatternMC(vecX, vecPurePeak, false, false, vecBkgd, purepeakvalues, startR);
+ bool startvaluevalid = calculateDiffractionPattern(vecX, vecPurePeak, false, false, vecBkgd, purepeakvalues, startR);
if (!startvaluevalid)
{
// Throw exception if starting values are not valid for all
@@ -1542,7 +1549,7 @@ namespace CurveFitting
// ii. Evaluate
map<string, double> newpardblmap = convertToDoubleMap(newparammap);
m_lebailFunction->setProfileParameterValues(newpardblmap);
- bool validparams = calculateDiffractionPatternMC(vecX, vecPurePeak, false, false, vecBkgd,
+ bool validparams = calculateDiffractionPattern(vecX, vecPurePeak, false, false, vecBkgd,
purepeakvalues, newR);
g_log.information() << "[Calculation] Rwp = " << newR.Rwp << ", Rp = " << newR.Rp << ".\n";
@@ -1680,7 +1687,7 @@ namespace CurveFitting
// c) Calculate again
map<string, double> bestparams = convertToDoubleMap(m_bestParameters);
m_lebailFunction->setProfileParameterValues(bestparams);
- calculateDiffractionPatternMC(vecX, vecPurePeak, false, false, vecBkgd, purepeakvalues, currR);
+ calculateDiffractionPattern(vecX, vecPurePeak, false, false, vecBkgd, purepeakvalues, currR);
MantidVec& vecCalY = m_outputWS->dataY(CALDATAINDEX);
MantidVec& vecDiff = m_outputWS->dataY(DATADIFFINDEX);
@@ -1961,10 +1968,10 @@ namespace CurveFitting
*
* @return :: boolean value. whether all the peaks' parameters are physical.
*/
- bool LeBailFit::calculateDiffractionPatternMC(const MantidVec& vecX, const MantidVec &vecY,
- bool inputraw, bool outputwithbkgd,
- MantidVec& vecBkgd, MantidVec& values,
- Rfactor& rfactor)
+ bool LeBailFit::calculateDiffractionPattern(const MantidVec& vecX, const MantidVec &vecY,
+ bool inputraw, bool outputwithbkgd,
+ MantidVec& vecBkgd, MantidVec& values,
+ Rfactor& rfactor)
{
vector<double> veccalbkgd;
@@ -2091,7 +2098,14 @@ namespace CurveFitting
{
// Find out the i-th parameter to be refined or not
string paramname = mcgroup[i];
- Parameter param = curparammap[paramname];
+#if 0
+ Parameter& param = curparammap[paramname];
+#else
+ map<string, Parameter>::iterator mapiter = curparammap.find(paramname);
+ if (mapiter == curparammap.end())
+ throw runtime_error("Parameter to update is not in the pool of parameters to get updated.");
+ Parameter& param = mapiter->second;
+#endif
if (param.fit)
anyparamtorefine = true;
else
@@ -2168,12 +2182,23 @@ namespace CurveFitting
}
// Apply to new parameter map
+#if 0
newparammap[paramname].curvalue = newvalue;
+#else
+ map<string, Parameter>::iterator newmiter = newparammap.find(paramname);
+ if (newmiter == newparammap.end())
+ throw runtime_error("New parameter map does not contain parameter that is updated.");
+ newmiter->second.curvalue = newvalue;
+#endif
g_log.information() << "[ProposeNewValue] " << paramname << " --> " << newvalue
<< "; random number = " << randomnumber << "\n";
// g) record some trace
+#if 0
Parameter& p = curparammap[paramname];
+#else
+ Parameter& p = param;
+#endif
if (stepsize > 0)
{
p.movedirection = 1;
diff --git a/Code/Mantid/Framework/CurveFitting/src/LeBailFunction.cpp b/Code/Mantid/Framework/CurveFitting/src/LeBailFunction.cpp
index 2669c2dc152d91735f179318eac5762b751122f2..ccc04b71d7974b7dea544e7890665d32e1442bd8 100644
--- a/Code/Mantid/Framework/CurveFitting/src/LeBailFunction.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/LeBailFunction.cpp
@@ -386,7 +386,7 @@ namespace CurveFitting
}
else
{
- g_log.debug() << "[Fx155] Peaks group size = " << peakgroup.size() << "\n";
+ g_log.information() << "[Fx155] Peaks group size = " << peakgroup.size() << "\n";
}
if (peakgroup.size() > 1)
sort(peakgroup.begin(), peakgroup.end());
@@ -486,8 +486,8 @@ namespace CurveFitting
g_log.error(errmsg.str());
throw runtime_error(errmsg.str());
}
- g_log.debug() << "[DBx356] Number of data points = " << ndata << " index from " << ileft
- << " to " << iright << "; Size(datax, datay) = " << datax.size() << "\n";
+ g_log.information() << "[DBx356] Number of data points = " << ndata << " index from " << ileft
+ << " to " << iright << "; Size(datax, datay) = " << datax.size() << "\n";
// Prepare to integrate dataY to calculate peak intensity
vector<double> sumYs(ndata, 0.0);
@@ -846,15 +846,20 @@ namespace CurveFitting
}
++ ipk;
- }
+ } // still in bound
else
{
// Peak is get out of boundary
+ inbound = false;
+ g_log.information() << "[Fx301] Group peak: peak @ " << thispeak->centre() << " causes grouping "
+ << "peak over at maximum TOF = " << xmax << ".\n";
- // Right most peak in the boundary. Add current peak group vector to
- vector<pair<double, IPowderDiffPeakFunction_sptr> > peakgroupcopy = peakgroup;
- peakgroupvec.push_back(peakgroupcopy);
- }
+ if (peakgroup.size() > 0)
+ {
+ vector<pair<double, IPowderDiffPeakFunction_sptr> > peakgroupcopy = peakgroup;
+ peakgroupvec.push_back(peakgroupcopy);
+ }
+ } // FIRST out of boundary
} // ENDWHILE
while (ipk < m_numPeaks)
@@ -865,8 +870,8 @@ namespace CurveFitting
ipk += 1;
}
- g_log.debug() << "[Calculate Peak Intensity]: Number of Peak Groups = " << peakgroupvec.size()
- << "\n";
+ g_log.information() << "[Calculate Peak Intensity]: Number of Peak Groups = " << peakgroupvec.size()
+ << "\n";
return;
}