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Fixed doc test and cleaned output. Refs #10929.
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@wdzhou
wdzhou committed Feb 26, 2015
1 parent 739f174 commit c87c044
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Showing 2 changed files with 32 additions and 98 deletions.
123 changes: 26 additions & 97 deletions Code/Mantid/Framework/MDAlgorithms/src/ConvertCWPDMDToSpectra.cpp
View file
Expand Up @@ -4,7 +4,7 @@
#include "MantidKernel/ArrayProperty.h"
#include "MantidKernel/ListValidator.h"
#include "MantidAPI/IMDIterator.h"
#include "MantidAPI/ExperimentInfo.h" // /ExpInfo.h"
#include "MantidAPI/ExperimentInfo.h"

namespace Mantid {
namespace MDAlgorithms {
Expand Down Expand Up @@ -139,12 +139,6 @@ void ConvertCWPDMDToSpectra::exec() {
}
}

std::map<int, double>::iterator miter;
for (miter = map_runWavelength.begin(); miter != map_runWavelength.end();
++miter)
g_log.notice() << "[DB] Map: run = " << miter->first
<< ", wavelength = " << miter->second << "\n";

// bin parameters
if (binParams.size() != 3)
throw std::runtime_error("Binning parameters must have 3 items.");
Expand All @@ -162,9 +156,7 @@ void ConvertCWPDMDToSpectra::exec() {

// Set up the sample logs
setupSampleLogs(outws, inputDataWS);
g_log.notice() << "[DB] output workspace has "
<< outws->run().getProperties().size() << " properties."
<< "\n";

// Return
setProperty("OutputWorkspace", outws);
}
Expand Down Expand Up @@ -195,21 +187,19 @@ API::MatrixWorkspace_sptr ConvertCWPDMDToSpectra::reducePowderData(
const double xmax, const double binsize, bool dolinearinterpolation) {
// Get some information
int64_t numevents = dataws->getNEvents();
g_log.notice() << "[DB] Number of events = " << numevents << "\n";

// Create bins in 2theta (degree)
size_t sizex, sizey;
sizex = static_cast<size_t>((xmax - xmin) / binsize + 0.5);
sizey = sizex - 1;
g_log.notice() << "[DB] "
<< "bin size = " << binsize << ", SizeX = " << sizex << ", "
<< ", SizeY = " << sizey << "\n";
g_log.debug() << "Number of events = " << numevents
<< "bin size = " << binsize << ", SizeX = " << sizex << ", "
<< ", SizeY = " << sizey << "\n";
std::vector<double> vecx(sizex), vecy(sizex - 1, 0), vecm(sizex - 1, 0),
vece(sizex - 1, 0);

for (size_t i = 0; i < sizex; ++i) {
vecx[i] = xmin + static_cast<double>(i) * binsize;
// g_log.notice() << "[DB] " << "x[" << i << "] = " << vecx[i] << "\n";
}

// Convert unit to unit char bit
Expand All @@ -218,8 +208,6 @@ API::MatrixWorkspace_sptr ConvertCWPDMDToSpectra::reducePowderData(
unitchar = 'd';
else if (targetunit.compare("Momenum Transfer (Q)") == 0)
unitchar = 'q';
g_log.notice() << "[DB] Unit char = " << unitchar << " for unit "
<< targetunit << "\n";

binMD(dataws, unitchar, map_runwavelength, vecx, vecy);
binMD(monitorws, unitchar, map_runwavelength, vecx, vecm);
Expand All @@ -244,14 +232,6 @@ API::MatrixWorkspace_sptr ConvertCWPDMDToSpectra::reducePowderData(
}
}

/*
coord_t pos0 = mditer->getInnerPosition(0, 0);
coord_t posn = mditer->getInnerPosition(numev2 - 1, 0);
g_log.notice() << "[DB] "
<< " pos0 = " << pos0 << ", "
<< " pos1 = " << posn << "\n";
*/

// Create workspace and set values
API::MatrixWorkspace_sptr pdws =
WorkspaceFactory::Instance().create("Workspace2D", 1, sizex, sizey);
Expand All @@ -266,19 +246,6 @@ API::MatrixWorkspace_sptr ConvertCWPDMDToSpectra::reducePowderData(
Unit_sptr xUnit = pdws->getAxis(0)->unit();
if (xUnit) {
g_log.warning("Unable to set unit to an Unit::Empty object.");
/*
boost::shared_ptr<Units::Empty> xlabel =
boost::dynamic_pointer_cast<Units::Empty>(xUnit);
if (xlabel)
{
UnitLabel twothetalabel("degree");
xlabel->setLabel("TwoTheta", twothetalabel);
}
else
{
g_log.error(("Unable to cast XLabel to Empty"));
}
*/
} else {
throw std::runtime_error("Unable to get unit from Axis(0)");
}
Expand Down Expand Up @@ -332,14 +299,14 @@ void ConvertCWPDMDToSpectra::binMD(API::IMDEventWorkspace_const_sptr mdws,
Geometry::IComponent_const_sptr sample =
expinfo->getInstrument()->getSample();
const V3D samplepos = sample->getPos();
g_log.notice() << "[DB] Sample position is " << samplepos.X() << ", "
<< samplepos.Y() << ", " << samplepos.Z() << "\n";
g_log.debug() << "Sample position is " << samplepos.X() << ", "
<< samplepos.Y() << ", " << samplepos.Z() << "\n";

Geometry::IComponent_const_sptr source =
expinfo->getInstrument()->getSource();
const V3D sourcepos = source->getPos();
g_log.notice() << "[DB] Source position is " << sourcepos.X() << ","
<< sourcepos.Y() << ", " << sourcepos.Z() << "\n";
g_log.debug() << "Source position is " << sourcepos.X() << ","
<< sourcepos.Y() << ", " << sourcepos.Z() << "\n";

// Go through all events to find out their positions
IMDIterator *mditer = mdws->createIterator();
Expand All @@ -350,9 +317,9 @@ void ConvertCWPDMDToSpectra::binMD(API::IMDEventWorkspace_const_sptr mdws,
while (scancell) {
// get the number of events of this cell
size_t numev2 = mditer->getNumEvents();
g_log.notice() << "[DB] MDWorkspace " << mdws->name() << " Cell " << nextindex - 1
<< ": Number of events = " << numev2
<< " Does NEXT cell exist = " << mditer->next() << "\n";
g_log.debug() << "MDWorkspace " << mdws->name() << " Cell " << nextindex - 1
<< ": Number of events = " << numev2
<< " Does NEXT cell exist = " << mditer->next() << "\n";

// loop over all the events in current cell
for (size_t iev = 0; iev < numev2; ++iev) {
Expand Down Expand Up @@ -400,13 +367,13 @@ void ConvertCWPDMDToSpectra::binMD(API::IMDEventWorkspace_const_sptr mdws,
g_log.warning("xindex < 0");
if (xindex >= static_cast<int>(vecy.size()) - 1) {
// If the Xmax is set too narrow, then
g_log.warning() << "Event is out of user-specified range "
<< "xindex = " << xindex << ", " << unitbit << " = "
<< outx << " out of [" << vecx.front() << ", "
<< vecx.back() << "]. dep pos = " << detpos.X() << ", "
<< detpos.Y() << ", " << detpos.Z()
<< "; sample pos = " << samplepos.X() << ", "
<< samplepos.Y() << ", " << samplepos.Z() << "\n";
g_log.information() << "Event is out of user-specified range "
<< "xindex = " << xindex << ", " << unitbit << " = "
<< outx << " out of [" << vecx.front() << ", "
<< vecx.back() << "]. dep pos = " << detpos.X()
<< ", " << detpos.Y() << ", " << detpos.Z()
<< "; sample pos = " << samplepos.X() << ", "
<< samplepos.Y() << ", " << samplepos.Z() << "\n";
continue;
}

Expand Down Expand Up @@ -440,8 +407,8 @@ void ConvertCWPDMDToSpectra::binMD(API::IMDEventWorkspace_const_sptr mdws,
void
ConvertCWPDMDToSpectra::linearInterpolation(API::MatrixWorkspace_sptr matrixws,
const double &infinitesimal) {
g_log.notice() << "Number of spectrum = " << matrixws->getNumberHistograms()
<< " Infinitesimal = " << infinitesimal << "\n";
g_log.debug() << "Number of spectrum = " << matrixws->getNumberHistograms()
<< " Infinitesimal = " << infinitesimal << "\n";
size_t numspec = matrixws->getNumberHistograms();
for (size_t i = 0; i < numspec; ++i) {
// search for the first nonzero value and last nonzero value
Expand All @@ -466,15 +433,16 @@ ConvertCWPDMDToSpectra::linearInterpolation(API::MatrixWorkspace_sptr matrixws,
else
--maxNonZeroIndex;
}
g_log.notice() << "[DB] iMinNonZero = " << minNonZeroIndex << ", iMaxNonZero = " << maxNonZeroIndex
<< " Spectrum index = " << i << ", Y size = " << matrixws->readY(i).size() << "\n";
g_log.debug() << "iMinNonZero = " << minNonZeroIndex
<< ", iMaxNonZero = " << maxNonZeroIndex
<< " Spectrum index = " << i
<< ", Y size = " << matrixws->readY(i).size() << "\n";
if (minNonZeroIndex >= maxNonZeroIndex)
throw std::runtime_error("It is not right!");


// Do linear interpolation for zero count values
for (size_t j = minNonZeroIndex + 1; j < maxNonZeroIndex; ++j) {
// g_log.notice() << "[DB] spectrum index i = " << i << ", Item j = " << j << "\n";
if (matrixws->readY(i)[j] < infinitesimal) {
// Do interpolation
// gives y = y_0 + (y_1-y_0)\frac{x - x_0}{x_1-x_0}
Expand Down Expand Up @@ -526,7 +494,7 @@ void ConvertCWPDMDToSpectra::setupSampleLogs(
for (size_t i = 0; i < vec_srcprop.size(); ++i) {
Property *p = vec_srcprop[i];
targetrun.addProperty(p->clone());
g_log.information() << "\tCloned property " << p->name() << "\n";
g_log.debug() << "Cloned property " << p->name() << "\n";
}

return;
Expand Down Expand Up @@ -560,44 +528,5 @@ ConvertCWPDMDToSpectra::scaleMatrixWorkspace(API::MatrixWorkspace_sptr matrixws,
return;
}

//----------------------------------------------------------------------------------------------
/** Convert units from 2theta to d-spacing or Q
* Equation: λ = 2d sinθ
* @brief ConvertCWPDMDToSpectra::convertUnits
* @param matrixws
* @param targetunit
* @param wavelength
*/
void ConvertCWPDMDToSpectra::convertUnits(API::MatrixWorkspace_sptr matrixws,
const std::string &targetunit,
const double &wavelength) {
// TODO - Remove this method during final cleanup

throw std::runtime_error("Be removed!");
// Determine target unit
char target = 'd';
if (targetunit.compare("MomentumTransfer (Q)") == 0)
target = 'q';

// Loop through all X values
std::runtime_error("It is somehow very wrong as converting unit! Take care of unit for wavelength (A?), and 2theta as degree of radian in pi!");
size_t numspec = matrixws->getNumberHistograms();
for (size_t i = 0; i < numspec; ++i) {
MantidVec &vecX = matrixws->dataX(i);
size_t vecsize = vecX.size();
for (size_t j = 0; j < vecsize; ++j) {
if (target == 'd')
vecX[j] = calculateDspaceFrom2Theta(vecX[j] * 0.5, wavelength);
else
vecX[j] = calculateQFrom2Theta(vecX[j] * 0.5, wavelength);
}
}

throw std::runtime_error("Consider whether (x,y,e) are to be re-ordered.");


return;
}

} // namespace MDAlgorithms
} // namespace Mantid
7 changes: 6 additions & 1 deletion Code/Mantid/docs/source/algorithms/ConvertCWPDMDToSpectra-v1.rst
View file
Expand Up @@ -139,7 +139,12 @@ Usage
ConvertCWPDMDToSpectra(
InputWorkspace = 'Exp0231DataMD',
InputMonitorWorkspace = 'Exp0231MonitorMD',
OutputWorkspace = 'Exp0231Reduced')
OutputWorkspace = 'Exp0231Reduced',
BinningParams = '5, 0.1, 150',
UnitOutput = '2theta',
ScaleFactor = 100.,
LinearInterpolateZeroCounts = True
)

# output
datamdws = mtd["Exp0231DataMD"]
Expand Down

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