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Cleaned the code in minor change. Refs #7378.
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@wdzhou
wdzhou committed Nov 13, 2013
1 parent d609181 commit f208d30
Showing 1 changed file with 37 additions and 75 deletions.
112 changes: 37 additions & 75 deletions Code/Mantid/Framework/Algorithms/src/PDFFourierTransform.cpp
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Expand Up @@ -234,30 +234,30 @@ namespace Algorithms
{
std::stringstream msg;
msg << "Input data x-axis with unit \"" << inputXunit
<< "\" is not supported (use \"MomentumTransfer\" or \"dSpacing\")";
throw std::invalid_argument(msg.str());
<< "\" is not supported (use \"MomentumTransfer\" or \"dSpacing\")";
throw runtime_error(msg.str());
}

const MantidVec& inputQ = m_dataWS->readX(m_wsIndex);
const MantidVec& vecQ = m_dataWS->readX(m_wsIndex);

// determine Q-range
qmin = getProperty("Qmin");
if (isEmpty(qmin))
{
qmin = inputQ.front();
qmin = vecQ.front();
}
else if (qmin < inputQ.front())
else if (qmin < vecQ.front())
{
g_log.debug() << "Specified Qmin < range of data. Adjusting to data range.\n";
qmin = inputQ.front();
qmin = vecQ.front();
}

qmax = getProperty("Qmax");
if (isEmpty(qmax))
{
qmax = inputQ.back();
qmax = vecQ.back();
}
else if (qmax > inputQ.back())
else if (qmax > vecQ.back())
{
g_log.debug() << "Specified Qmax > range of data. Adjusting to data range.\n";
}
Expand All @@ -268,18 +268,18 @@ namespace Algorithms
// get pointers for the data range
{
// keep variable scope small
auto qmin_ptr = std::upper_bound(inputQ.begin(), inputQ.end(), qmin);
qmin_index = std::distance(inputQ.begin(), qmin_ptr);
auto qmin_ptr = std::upper_bound(vecQ.begin(), vecQ.end(), qmin);
qmin_index = std::distance(vecQ.begin(), qmin_ptr);
if (qmin_index == 0)
qmin_index += 1; // so there doesn't have to be a check below
auto qmax_ptr = std::lower_bound(inputQ.begin(), inputQ.end(), qmax);
qmax_index = std::distance(inputQ.begin(), qmax_ptr);
auto qmax_ptr = std::lower_bound(vecQ.begin(), vecQ.end(), qmax);
qmax_index = std::distance(vecQ.begin(), qmax_ptr);
}
size_t qmi_out = qmax_index;
if (qmi_out == inputQ.size())
if (qmi_out == vecQ.size())
qmi_out--; // prevent unit test problem under windows (and probably other hardly identified problem)
g_log.information() << "Adjusting to data: Qmin = " << inputQ[qmin_index]
<< " Qmax = " << inputQ[qmi_out] << "\n";
g_log.information() << "Adjusting to data: Qmin = " << vecQ[qmin_index]
<< " Qmax = " << vecQ[qmi_out] << "\n";

return;
}
Expand Down Expand Up @@ -312,9 +312,8 @@ namespace Algorithms
}
g_log.information() << "Using rmin = " << outputR.front() << "Angstroms and rmax = "
<< outputR.back() << "Angstroms\n";
// always calculate G(r) then convert
// MantidVec& outputY = outputWS->dataY(0);
// MantidVec& outputE = outputWS->dataE(0);

return;
}

//----------------------------------------------------------------------------------------------
Expand Down Expand Up @@ -390,7 +389,9 @@ namespace Algorithms
return;
}


//----------------------------------------------------------------------------------------------
/** Do Foureir transform to Q[S(Q)-1]
*/
void PDFFourierTransform::doFourierTransform()
{
// do the math
Expand Down Expand Up @@ -423,7 +424,9 @@ namespace Algorithms
return;
}


//----------------------------------------------------------------------------------------------
/** Add some constant or multiply factor to the Fourier transformed vector
*/
void PDFFourierTransform::postProcess()
{
// convert to the correct form of PDF
Expand Down Expand Up @@ -488,58 +491,17 @@ namespace Algorithms
*/
void PDFFourierTransform::exec()
{
// Process input properties (esp. Q)
processProperties();

// Determine the output R range
determineRrange();

#if 0
// get input data
const MantidVec& inputQ = m_dataWS->readX(0); // x for input
MantidVec& inputDQ = m_dataWS->dataDx(0); // dx for input
const MantidVec& SofQ = m_dataWS->readY(0); // y for input
const MantidVec& SofQError = m_dataWS->readE(0); // dy for input
if (inputDQ.empty())
inputDQ.assign(inputQ.size(), 0.);
#endif

#if 0
// transform input data into Q/MomentumTransfer
const std::string inputXunit = m_dataWS->getAxis(0)->unit()->unitID();
if (inputXunit == "MomentumTransfer")
{
// nothing to do
}
else if (inputXunit == "dSpacing")
{
// convert the x-units to Q/MomentumTransfer
std::transform(inputDQ.begin(), inputDQ.end(), inputQ.begin(), inputDQ.begin(),
std::divides<double>());
const double PI_2(2.*M_PI);
std::transform(inputQ.begin(), inputQ.end(), inputQ.begin(),
std::bind1st(std::divides<double>(), PI_2));


// reverse all of the arrays
std::reverse(inputQ.begin(), inputQ.end());
std::reverse(inputDQ.begin(), inputDQ.end());
std::reverse(SofQ.begin(), SofQ.end());
std::reverse(SofQError.begin(), SofQError.end());
}
else
{
std::stringstream msg;
msg << "Input data x-axis with unit \"" << inputXunit
<< "\" is not supported (use \"MomentumTransfer\" or \"dSpacing\")";
throw std::invalid_argument(msg.str());
}
g_log.debug() << "Input unit is " << inputXunit << "\n";
#endif

// convert from histogram to density
if (!m_dataWS->isHistogramData())
{
g_log.warning() << "This algorithm has not been tested on density data (only on histograms)\n";
/* Don't do anything for now
// convert from histogram to density
if (!m_dataWS->isHistogramData())
{
g_log.warning() << "This algorithm has not been tested on density data (only on histograms)\n";
/* Don't do anything for now
double deltaQ;
for (size_t i = 0; i < inputFOfQ.size(); ++i)
{
Expand All @@ -552,17 +514,17 @@ namespace Algorithms
inputQ.push_back(inputQ.back()+deltaQ);
inputDQ.push_back(inputDQ.back()); // copy last value
*/
}
}

// convert to Q[S(Q)-1]
convertToQSm1();
// convert to Q[S(Q)-1]
convertToQSm1();

doFourierTransform();
doFourierTransform();

postProcess();
postProcess();

// set property
setProperty("OutputWorkspace", outputWS);
// set property
setProperty("OutputWorkspace", outputWS);
}

} // namespace Mantid
Expand Down

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