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More on LeBailFit. Refs #5306.
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@wdzhou
wdzhou committed Aug 31, 2012
1 parent 53aadc7 commit 0c61d4e
Showing 1 changed file with 17 additions and 26 deletions.
43 changes: 17 additions & 26 deletions Code/Mantid/Framework/CurveFitting/src/LeBailFit.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1128,8 +1128,7 @@ bool LeBailFit::unitLeBailFit(size_t workspaceindex, std::map<std::string, std::
return true;
}

/*
* Set up the fit/tie/set-parameter for LeBail Fit (mode)
/** Set up the fit/tie/set-parameter for LeBail Fit (mode)
*/
void LeBailFit::setLeBailFitParameters()
{
Expand Down Expand Up @@ -1226,11 +1225,13 @@ void LeBailFit::setLeBailFitParameters()
return;
}

/*
* Fit LeBailFunction by calling Fit()
/** Fit LeBailFunction by calling Fit()
* Be called after all functions in LeBailFunction (composite) are set up (tie, constrain)
* Output: a parameter name-value map
*/
bool LeBailFit::fitLeBailFunction(size_t workspaceindex, std::map<std::string, std::pair<double, char> > &parammap)
{
// 1. Prepare fitting boundary parameters.
double tof_min = dataWS->dataX(workspaceindex)[0];
double tof_max = dataWS->dataX(workspaceindex).back();
std::vector<double> fitrange = this->getProperty("FitRegion");
Expand All @@ -1241,6 +1242,7 @@ bool LeBailFit::fitLeBailFunction(size_t workspaceindex, std::map<std::string, s
tof_max = fitrange[1];
}

// 2. Call Fit to fit LeBail function.
// a) Initialize
std::string fitoutputwsrootname("xLeBailOutput");

Expand Down Expand Up @@ -1289,7 +1291,6 @@ bool LeBailFit::fitLeBailFunction(size_t workspaceindex, std::map<std::string, s
std::string parname;
double parvalue, parerror;
row >> parname >> parvalue >> parerror;
// g_log.information() << "Row " << ir << ": " << parname << " = " << parvalue << " +/- " << parerror << std::endl;
}
}

Expand All @@ -1298,11 +1299,6 @@ bool LeBailFit::fitLeBailFunction(size_t workspaceindex, std::map<std::string, s

std::vector<std::string> parnames = fitout->getParameterNames();

/* Temp disabled
std::sort(parnames.begin(), parnames.end());
std::vector<std::string>::iterator nit;
for (nit = parnames.begin(); nit != parnames.end(); ++ nit)
*/
for (size_t ip = 0; ip < parnames.size(); ++ip)
{
std::string parname = parnames[ip];
Expand All @@ -1320,7 +1316,7 @@ bool LeBailFit::fitLeBailFunction(size_t workspaceindex, std::map<std::string, s
throw std::runtime_error("Unable to support parameter name to split.");
}

/// Value: result[0] = f0, result[1] = parameter name
// Note: result[0] = f0, result[1] = parameter name
if (results[0].compare("f0") == 0)
{
g_log.debug() << "DB216 Parameter " << results[1] << ": " << curvalue << std::endl;
Expand All @@ -1330,12 +1326,12 @@ bool LeBailFit::fitLeBailFunction(size_t workspaceindex, std::map<std::string, s
{
// Fit
parammap[results[1]] = std::make_pair(curvalue, 'f');
g_log.information() << "DB1105 Fit Parameter " << results[1] << " To " << curvalue
<< ", chi^2 = " << error << std::endl;
g_log.information() << " [Fitting Result] Parameter " << results[1] << " = " << curvalue
<< ", parameter chi^2 = " << error << std::endl;
}
}

/// Error
// Error
if (error > 1.0E-2)
{
mFuncParameterErrors.insert(std::make_pair(parname, error));
Expand Down Expand Up @@ -1397,8 +1393,7 @@ bool LeBailFit::fitLeBailFunction(size_t workspaceindex, std::map<std::string, s
*/

/// =================================== Methods about input/output & create workspace ================================================ ///
/*
* Create and set up an output TableWorkspace for each individual peaks
/** Create and set up an output TableWorkspace for each individual peaks
* Parameters include H, K, L, Height, TOF_h, PeakGroup, Chi^2, FitStatus
* Where chi^2 and fit status are used only in 'CalculateBackground'
*/
Expand Down Expand Up @@ -1491,8 +1486,7 @@ void LeBailFit::exportEachPeaksParameters()
}


/*
* Generate a list of peaks from input
/** Generate a list of peaks from input
*/
void LeBailFit::generatePeaksFromInput()
{
Expand Down Expand Up @@ -1525,8 +1519,7 @@ void LeBailFit::generatePeaksFromInput()
return;
}

/*
* Generate background function accroding to input: mBackgroundFunction
/** Generate background function accroding to input: mBackgroundFunction
*/
CurveFitting::BackgroundFunction_sptr LeBailFit::generateBackgroundFunction(std::string backgroundtype,
std::vector<double> bkgdparamws)
Expand Down Expand Up @@ -1557,12 +1550,11 @@ CurveFitting::BackgroundFunction_sptr LeBailFit::generateBackgroundFunction(std:
return bkgdfunc;
}

/*
* Parse table workspace (from Fit()) containing background parameters to a vector
/** Parse table workspace (from Fit()) containing background parameters to a vector
*/
void LeBailFit::parseBackgroundTableWorkspace(DataObjects::TableWorkspace_sptr bkgdparamws, std::vector<double>& bkgdorderparams)
{
g_log.information() << "DB1105 Parsing background TableWorkspace." << std::endl;
g_log.debug() << "DB1105A Parsing background TableWorkspace." << std::endl;

// 1. Clear (output) map
bkgdorderparams.clear();
Expand All @@ -1587,7 +1579,7 @@ void LeBailFit::parseBackgroundTableWorkspace(DataObjects::TableWorkspace_sptr b
}
}

g_log.information() << "DB1105 Background TableWorkspace is valid. " << std::endl;
g_log.debug() << "DB1105B Background TableWorkspace is valid. " << std::endl;

// 3. Input
for (size_t ir = 0; ir < bkgdparamws->rowCount(); ++ir)
Expand Down Expand Up @@ -1634,8 +1626,7 @@ void LeBailFit::parseBackgroundTableWorkspace(DataObjects::TableWorkspace_sptr b
return;
}

/*
* Parse the input TableWorkspace to some maps for easy access
/** Parse the input TableWorkspace to some maps for easy access
*/
void LeBailFit::importParametersTable()
{
Expand Down

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