Skip to content

Commit

Permalink
Make some change to Parameter. Refs #6747.
Browse files Browse the repository at this point in the history
  • Loading branch information
@wdzhou
wdzhou committed Mar 26, 2013
1 parent 0eb712f commit 1df4eda
Show file tree
Hide file tree
Showing 3 changed files with 67 additions and 50 deletions.
8 changes: 5 additions & 3 deletions Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/LeBailFit.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -55,20 +55,22 @@ namespace CurveFitting
{
// Regular
std::string name;
double value;
double curvalue;
double prevalue;
double minvalue;
double maxvalue;
bool fit;
double stepsize;
double error;
double fiterror;
// Monte Carlo
bool nonnegative;
double mcA0;
double mcA1;
// Monte Carlo record
double sumstepsize;
double maxabsstepsize;
double maxrecordvalue;
double minrecordvalue;
size_t numpositivemove;
size_t numnegativemove;
size_t numnomove;
Expand Down Expand Up @@ -231,7 +233,7 @@ namespace CurveFitting
bool acceptOrDeny(double currwp, double newrwp);

/// Propose new parameters
bool proposeNewValues(vector<string> mcgroup, double m_totRwp,
bool proposeNewValues(vector<string> mcgroup, double totalrwp,
map<string, Parameter> &curparammap, map<string, Parameter> &newparammap, bool prevBetterRwp);

/// Limit proposed value in the specified boundary
Expand Down
77 changes: 46 additions & 31 deletions Code/Mantid/Framework/CurveFitting/src/LeBailFit.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -194,8 +194,8 @@ namespace CurveFitting
processInputProperties();

// 2. Import parameters from table workspace
this->parseInstrumentParametersTable();
this->parseBraggPeaksParametersTable();
parseInstrumentParametersTable();
parseBraggPeaksParametersTable();

// 3. Create LeBail Function & initialize from input
// a. All individual peaks
Expand Down Expand Up @@ -462,7 +462,7 @@ namespace CurveFitting

Parameter par_rwp;
par_rwp.name = "Rwp";
par_rwp.value = rwp;
par_rwp.curvalue = rwp;

m_funcParameters["Rwp"] = par_rwp;

Expand Down Expand Up @@ -651,7 +651,7 @@ namespace CurveFitting
// TODO: Make a map between peak parameter name and index. And use fix() to replace tie
std::stringstream ss1, ss2;
ss1 << "f" << ipk << "." << parname;
ss2 << funcparam.value;
ss2 << funcparam.curvalue;
std::string tiepart1 = ss1.str();
std::string tievalue = ss2.str();
m_lebailFunction->tie(tiepart1, tievalue);
Expand Down Expand Up @@ -781,14 +781,14 @@ namespace CurveFitting
{
// Update the function parameters' error
Parameter& thisparam = m_funcParameters[parname];
thisparam.error = error;
thisparam.fiterror = error;

// Output
std::string parnamex = results[1];
if (parammap[parnamex].fit)
{
// Fit
parammap[parnamex].value = curvalue;
parammap[parnamex].curvalue = curvalue;
parammap[parnamex].fit = true;

rmsg << std::setw(10) << parnamex << " = " << setw(7) << setprecision(5) << curvalue
Expand Down Expand Up @@ -1329,7 +1329,7 @@ namespace CurveFitting
else
{
// Set value
double value = pit->second.value;
double value = pit->second.curvalue;
peak->setParameter(parname, value);
g_log.debug() << "LeBailFit Set " << parname << "= " << value << "\n";
}
Expand Down Expand Up @@ -1388,7 +1388,7 @@ namespace CurveFitting
}

// Set value to each peak
double parvalue = pit->second.value;
double parvalue = pit->second.curvalue;
for (size_t ipk = 0; ipk < numpeaks; ++ipk)
peaks[ipk].second->setParameter(i, parvalue);

Expand Down Expand Up @@ -1874,7 +1874,7 @@ namespace CurveFitting
dbliter = tempdblmap.find("Value");
if (dbliter != tempdblmap.end())
{
newparameter.value = dbliter->second;
newparameter.curvalue = dbliter->second;
}
else
{
Expand Down Expand Up @@ -1919,14 +1919,18 @@ namespace CurveFitting
}

// vii. error
newparameter.error = 1.0E10;
newparameter.fiterror = 1.0E10;

// viii. some historical records
newparameter.minrecordvalue = newparameter.maxvalue + 1.0;
newparameter.maxrecordvalue = newparameter.minvalue - 1.0;

m_funcParameters.insert(std::make_pair(newparameter.name, newparameter));
m_origFuncParameters.insert(std::make_pair(newparameter.name, newparameter.value));
m_origFuncParameters.insert(std::make_pair(newparameter.name, newparameter.curvalue));

if (newparameter.fit)
{
g_log.information() << "[Input]: " << newparameter.name << ": value = " << newparameter.value
g_log.information() << "[Input]: " << newparameter.name << ": value = " << newparameter.curvalue
<< " Range: [" << newparameter.minvalue << ", " << newparameter.maxvalue
<< "], MC Step = " << newparameter.stepsize << ", Fit? = "
<< newparameter.fit << "\n";
Expand Down Expand Up @@ -2300,7 +2304,7 @@ namespace CurveFitting
{
// If not Height
// a. current value
double parvalue = paramiter->second.value;
double parvalue = paramiter->second.curvalue;

// b. fit or tie?
char fitortie = 't';
Expand All @@ -2322,7 +2326,7 @@ namespace CurveFitting
double diff = origparvalue - parvalue;

// d. (standard) error
double paramerror = paramiter->second.error;
double paramerror = paramiter->second.fiterror;

// e. create the row
double min = paramiter->second.minvalue;
Expand Down Expand Up @@ -2381,7 +2385,7 @@ namespace CurveFitting

Parameter localchi2;
localchi2.name = "LocalChi2";
localchi2.value = chi2;
localchi2.curvalue = chi2;

m_funcParameters.insert(std::make_pair("LocalChi2", localchi2));

Expand Down Expand Up @@ -2635,10 +2639,11 @@ namespace CurveFitting
for (size_t igroup = 0; igroup < m_numMCGroups; ++igroup)
{
// i. Propose the value
bool hasnewvalues = proposeNewValues(m_MCGroups[igroup], currp, parammap, newparammap, prevcyclebetterrwp);
bool hasnewvalues = proposeNewValues(m_MCGroups[igroup], currwp, parammap, newparammap, prevcyclebetterrwp);

if (!hasnewvalues)
{
// No new value. Skip the rest.
// g_log.notice() << "[DB1035. Group " << igroup << " has no new value propsed. \n";
continue;
}
Expand Down Expand Up @@ -2755,7 +2760,9 @@ namespace CurveFitting
<< ", Max Step Size = " << setw(10) << setprecision(5) << param.maxabsstepsize
<< ", Number of Positive Move = " << setw(4) << param.numpositivemove
<< ", Number of Negative Move = " << setw(4) << param.numnegativemove
<< ", Number of No Move = " << setw(4) << param.numnomove << "\n";
<< ", Number of No Move = " << setw(4) << param.numnomove
<< ", Minimum tried value = " << setw(4) << param.minrecordvalue
<< ", Maximum tried value = " << setw(4) << param.maxrecordvalue << "\n";
}
}
g_log.notice() << "Number of invalid proposed moves = " << numinvalidmoves << "\n";
Expand Down Expand Up @@ -2785,7 +2792,7 @@ namespace CurveFitting
applyParameterValues(m_bestParameters, parammap);
Parameter par_rwp;
par_rwp.name = "Rwp";
par_rwp.value = m_bestRwp;
par_rwp.curvalue = m_bestRwp;
parammap["Rwp"] = par_rwp;

return;
Expand Down Expand Up @@ -2978,9 +2985,9 @@ namespace CurveFitting
* @param rp: output, Rp o the model to data
*/
bool LeBailFit::calculateDiffractionPatternMC(MatrixWorkspace_sptr dataws, size_t wsindex,
map<string, Parameter> funparammap,
MantidVec& background, MantidVec& values,
double &rwp, double& rp)
map<string, Parameter> funparammap,
MantidVec& background, MantidVec& values,
double &rwp, double& rp)
{
// 1. Set the parameters
// a) Set the parameters to all peaks
Expand Down Expand Up @@ -3088,7 +3095,7 @@ namespace CurveFitting
* Return: Boolean to indicate whether there is any parameter that have proposed new values in
* this group
*/
bool LeBailFit::proposeNewValues(vector<string> mcgroup, double m_totRwp, map<string, Parameter>& curparammap,
bool LeBailFit::proposeNewValues(vector<string> mcgroup, double totalrwp, map<string, Parameter>& curparammap,
map<string, Parameter>& newparammap, bool prevBetterRwp)
{
// TODO: Study the possibility to merge curparammap and newparammap
Expand All @@ -3107,14 +3114,17 @@ namespace CurveFitting

// random number between -1 and 1
double randomnumber = 2*static_cast<double>(rand())/static_cast<double>(RAND_MAX) - 1.0;
double stepsize = m_dampingFactor * m_totRwp * (param.value * param.mcA1 + param.mcA0) * randomnumber;
double stepsize = m_dampingFactor * totalrwp * (param.curvalue * param.mcA1 + param.mcA0) * randomnumber;

//if (param.name.compare("Width") == 0)
// g_log.notice() << "Width. Step size = " << stepsize << ", Rwp = " << totalrwp << "\n";

// drunk walk or random walk
double newvalue;
if (m_walkStyle == RANDOMWALK)
{
// Random walk. No preference on direction
newvalue = param.value + stepsize;
newvalue = param.curvalue + stepsize;
}
else if (m_walkStyle == DRUNKENWALK)
{
Expand Down Expand Up @@ -3143,7 +3153,7 @@ namespace CurveFitting
stepsize = fabs(stepsize)*static_cast<double>(param.movedirection*prevRightDirection);
}

newvalue = param.value + stepsize;
newvalue = param.curvalue + stepsize;
}
else
{
Expand Down Expand Up @@ -3173,7 +3183,7 @@ namespace CurveFitting
}

// apply to new parameter map
newparammap[paramname].value = newvalue;
newparammap[paramname].curvalue = newvalue;

// record some trace
Parameter& p = curparammap[paramname];
Expand All @@ -3196,9 +3206,14 @@ namespace CurveFitting
if (fabs(stepsize) > p.maxabsstepsize)
p.maxabsstepsize = fabs(stepsize);

if (newvalue > p.maxrecordvalue)
p.maxrecordvalue = newvalue;
else if (newvalue < p.minrecordvalue)
p.minrecordvalue = newvalue;

g_log.debug() << "[DBx257] " << paramname << "\t" << "Proposed value = " << setw(15)
<< newvalue << " (orig = " << param.value << ", step = "
<< stepsize << "), totRwp = " << m_totRwp << "\n";
<< newvalue << " (orig = " << param.curvalue << ", step = "
<< stepsize << "), totRwp = " << totalrwp << "\n";
}

return anyparameterrefined;
Expand All @@ -3221,11 +3236,11 @@ namespace CurveFitting
// Half distance
if (direction > 0)
{
newvalue = (param.maxvalue - param.value)*0.5 + param.value;
newvalue = (param.maxvalue - param.curvalue)*0.5 + param.curvalue;
}
else
{
newvalue = param.minvalue + 0.5 * (param.value - param.minvalue);
newvalue = param.minvalue + 0.5 * (param.curvalue - param.minvalue);
}
}
else
Expand Down Expand Up @@ -3370,7 +3385,7 @@ namespace CurveFitting
throw runtime_error("Programming or memory error! This situation cannot happen!");
}

tgtmapiter->second.value = srcparam.value;
tgtmapiter->second.curvalue = srcparam.curvalue;
}

return;
Expand Down

0 comments on commit 1df4eda

Please sign in to comment.