/** Put the parameters into one workspace
* @param column :: [input] column of the output table workspace
* @param ws :: [input/output] the group workspace parameters are to be put in
* @param nProf :: the PROF Number, which is used to determine fitting function
* for the parameters.
* @param parameterXMLString :: string where the XML document filename is
* stored
*/
void LoadFullprofResolution::putParametersIntoWorkspace(
API::Column_const_sptr column, API::MatrixWorkspace_sptr ws, int nProf,
std::string ¶meterXMLString) {
// Get instrument name from matrix workspace
std::string instrumentName = ws->getInstrument()->getName();
// Convert table workspace column into DOM XML document
// Set up writer to Paremeter file
DOMWriter writer;
writer.setNewLine("\n");
writer.setOptions(XMLWriter::PRETTY_PRINT);
// Get current time
Kernel::DateAndTime date = Kernel::DateAndTime::getCurrentTime();
std::string ISOdate = date.toISO8601String();
std::string ISOdateShort =
ISOdate.substr(0, 19); // Remove fraction of seconds
// Create document
AutoPtr<Document> mDoc = new Document();
AutoPtr<Element> rootElem = mDoc->createElement("parameter-file");
rootElem->setAttribute("date", ISOdateShort);
mDoc->appendChild(rootElem);
// Add instrument
AutoPtr<Element> instrumentElem = mDoc->createElement("component-link");
instrumentElem->setAttribute("name", instrumentName);
rootElem->appendChild(instrumentElem);
if (nProf == 9) // put parameters into BackToBackExponential function
{
addBBX_S_Parameters(column, mDoc, instrumentElem);
addBBX_A_Parameters(column, mDoc, instrumentElem);
addBBX_B_Parameters(column, mDoc, instrumentElem);
} else // Assume IkedaCarpenter PV
{
addALFBEParameter(column, mDoc, instrumentElem, "Alph0");
addALFBEParameter(column, mDoc, instrumentElem, "Beta0");
addALFBEParameter(column, mDoc, instrumentElem, "Alph1");
addALFBEParameter(column, mDoc, instrumentElem, "Beta1");
addSigmaParameters(column, mDoc, instrumentElem);
addGammaParameters(column, mDoc, instrumentElem);
}
// Convert DOM XML document into string
std::ostringstream outFile;
writer.writeNode(outFile, mDoc);
parameterXMLString = outFile.str();
// Useful code for testing upgrades commented out for production use
// std::ofstream outfileDebug("C:/Temp/test4_fullprof.xml");
// outfileDebug << parameterXMLString;
// outfileDebug.close();
}
/** Execute the algorithm.
*/
void SaveIsawPeaks::exec()
{
// Section header
std::string header = "2 SEQN H K L COL ROW CHAN L2 2_THETA AZ WL D IPK INTI SIGI RFLG";
std::string filename = getPropertyValue("Filename");
PeaksWorkspace_sptr ws = getProperty("InputWorkspace");
std::vector<Peak> peaks = ws->getPeaks();
// We cannot assume the peaks have bank type detector modules, so we have a string to check this
std::string bankPart = "?";
// We must sort the peaks first by run, then bank #, and save the list of workspace indices of it
typedef std::map<int, std::vector<size_t> > bankMap_t;
typedef std::map<int, bankMap_t> runMap_t;
std::set<int> uniqueBanks;
runMap_t runMap;
for (size_t i=0; i < peaks.size(); ++i)
{
Peak & p = peaks[i];
int run = p.getRunNumber();
int bank = 0;
std::string bankName = p.getBankName();
if (bankName.size() <= 4)
{
g_log.information() << "Could not interpret bank number of peak " << i << "(" << bankName << ")\n";
continue;
}
// Save the "bank" part once to check whether it really is a bank
if( bankPart == "?") bankPart = bankName.substr(0,4);
// Take out the "bank" part of the bank name and convert to an int
bankName = bankName.substr(4, bankName.size()-4);
Strings::convert(bankName, bank);
// Save in the map
runMap[run][bank].push_back(i);
// Track unique bank numbers
uniqueBanks.insert(bank);
}
Instrument_const_sptr inst = ws->getInstrument();
if (!inst) throw std::runtime_error("No instrument in PeaksWorkspace. Cannot save peaks file.");
if( bankPart != "bank" && bankPart != "?" ) {
std::ostringstream mess; mess << "Detector module of type " << bankPart << " not supported in ISAWPeaks. Cannot save peaks file";
throw std::runtime_error( mess.str() );
}
double l1; V3D beamline; double beamline_norm; V3D samplePos;
inst->getInstrumentParameters(l1, beamline, beamline_norm, samplePos);
std::ofstream out;
bool append = getProperty("AppendFile");
// do not append if file does not exist
if (!Poco::File(filename.c_str()).exists())append = false;
if (append)
{
out.open( filename.c_str(), std::ios::app);
}
else
{
out.open( filename.c_str());
out << "Version: 2.0 Facility: SNS " ;
out << " Instrument: " << inst->getName() << " Date: " ;
//TODO: The experiment date might be more useful than the instrument date.
// For now, this allows the proper instrument to be loaded back after saving.
Kernel::DateAndTime expDate = inst->getValidFromDate() + 1.0;
out << expDate.toISO8601String() << std::endl;
out << "6 L1 T0_SHIFT" << std::endl;
out << "7 "<< std::setw( 10 ) ;
out << std::setprecision( 4 ) << std::fixed << ( l1*100 ) ;
out << std::setw( 12 ) << std::setprecision( 3 ) << std::fixed ;
// Time offset of 0.00 for now
out << "0.000" << std::endl;
// ============================== Save .detcal info =========================================
if (true)
{
out << "4 DETNUM NROWS NCOLS WIDTH HEIGHT DEPTH DETD CenterX CenterY CenterZ BaseX BaseY BaseZ UpX UpY UpZ"
<< std::endl;
// Here would save each detector...
std::set<int>::iterator it;
for (it = uniqueBanks.begin(); it != uniqueBanks.end(); ++it)
{
// Build up the bank name
int bank = *it;
std::ostringstream mess;
mess << "bank" << bank;
std::string bankName = mess.str();
// Retrieve it
RectangularDetector_const_sptr det = boost::dynamic_pointer_cast<const RectangularDetector>(inst->getComponentByName(bankName));
if (det)
{
// Center of the detector
V3D center = det->getPos();
// Distance to center of detector
double detd = (center - inst->getSample()->getPos()).norm();
// Base unit vector (along the horizontal, X axis)
V3D base = det->getAtXY(det->xpixels()-1,0)->getPos() - det->getAtXY(0,0)->getPos();
base.normalize();
// Up unit vector (along the vertical, Y axis)
V3D up = det->getAtXY(0,det->ypixels()-1)->getPos() - det->getAtXY(0,0)->getPos();
up.normalize();
// Write the line
out << "5 "
<< std::setw(6) << std::right << bank << " "
<< std::setw(6) << std::right << det->xpixels() << " "
<< std::setw(6) << std::right << det->ypixels() << " "
<< std::setw(7) << std::right << std::fixed << std::setprecision(4) << 100.0*det->xsize() << " "
<< std::setw(7) << std::right << std::fixed << std::setprecision(4) << 100.0*det->ysize() << " "
<< " 0.2000 "
<< std::setw(6) << std::right << std::fixed << std::setprecision(2) << 100.0*detd << " "
<< std::setw(9) << std::right << std::fixed << std::setprecision(4) << 100.0*center.X() << " "
<< std::setw(9) << std::right << std::fixed << std::setprecision(4) << 100.0*center.Y() << " "
<< std::setw(9) << std::right << std::fixed << std::setprecision(4) << 100.0*center.Z() << " "
<< std::setw(8) << std::right << std::fixed << std::setprecision(5) << base.X() << " "
<< std::setw(8) << std::right << std::fixed << std::setprecision(5) << base.Y() << " "
<< std::setw(8) << std::right << std::fixed << std::setprecision(5) << base.Z() << " "
<< std::setw(8) << std::right << std::fixed << std::setprecision(5) << up.X() << " "
<< std::setw(8) << std::right << std::fixed << std::setprecision(5) << up.Y() << " "
<< std::setw(8) << std::right << std::fixed << std::setprecision(5) << up.Z() << " "
<< std::endl;
} else g_log.warning() << "Information about detector module " << bankName << " not found and recognised\n";
}
}
}
// ============================== Save all Peaks =========================================
// Sequence number
int seqNum = 1;
// Go in order of run numbers
runMap_t::iterator runMap_it;
for (runMap_it = runMap.begin(); runMap_it != runMap.end(); ++runMap_it)
{
// Start of a new run
int run = runMap_it->first;
bankMap_t & bankMap = runMap_it->second;
bankMap_t::iterator bankMap_it;
for (bankMap_it = bankMap.begin(); bankMap_it != bankMap.end(); ++bankMap_it)
{
// Start of a new bank.
int bank = bankMap_it->first;
std::vector<size_t> & ids = bankMap_it->second;
if (!ids.empty())
{
// Write the bank header
out << "0 NRUN DETNUM CHI PHI OMEGA MONCNT" << std::endl;
out << "1 " << std::setw( 5 ) << run << std::setw( 7 ) <<
std::right << bank;
// Determine goniometer angles by calculating from the goniometer matrix of a peak in the list
Goniometer gon(peaks[ids[0]].getGoniometerMatrix());
std::vector<double> angles = gon.getEulerAngles("yzy");
double phi = angles[2];
double chi = angles[1];
double omega = angles[0];
out << std::setw( 8 ) << std::fixed << std::setprecision( 2 ) << chi << " ";
out << std::setw( 8 ) << std::fixed << std::setprecision( 2 ) << phi << " ";
out << std::setw( 8 ) << std::fixed << std::setprecision( 2 ) << omega << " ";
// Get the monitor count from the first peak (should all be the same for one run)
size_t first_peak_index = ids[0];
Peak & first_peak = peaks[ first_peak_index ];
double monct = first_peak.getMonitorCount();
out << std::setw( 12 ) << (int)( monct ) << std::endl;
out << header << std::endl;
// Go through each peak at this run / bank
for (size_t i=0; i < ids.size(); i++)
{
size_t wi = ids[i];
Peak & p = peaks[wi];
// Sequence (run) number
out << "3" << std::setw( 7 ) << seqNum;
// HKL is flipped by -1 due to different q convention in ISAW vs mantid.
out << std::setw( 5 ) << Utils::round(-p.getH())
<< std::setw( 5 ) << Utils::round(-p.getK())
<< std::setw( 5 ) << Utils::round(-p.getL());
// Row/column
out << std::setw( 8 ) << std::fixed << std::setprecision( 2 )
<< static_cast<double>(p.getCol()) << " ";
out << std::setw( 8 ) << std::fixed << std::setprecision( 2 )
<< static_cast<double>(p.getRow()) << " ";
out << std::setw( 8 ) << std::fixed << std::setprecision( 0 )
<< p.getTOF() << " ";
out << std::setw( 9 ) << std::fixed << std::setprecision( 3 )
<< (p.getL2()*100.0) << " ";
// This is the scattered beam direction
V3D dir = p.getDetPos() - inst->getSample()->getPos();
double scattering, azimuth;
// Two-theta = polar angle = scattering angle = between +Z vector and the scattered beam
scattering = dir.angle( V3D(0.0, 0.0, 1.0) );
// "Azimuthal" angle: project the scattered beam direction onto the XY plane,
// and calculate the angle between that and the +X axis (right-handed)
azimuth = atan2( dir.Y(), dir.X() );
out << std::setw( 9 ) << std::fixed << std::setprecision( 5 )
<< scattering << " "; //two-theta scattering
out << std::setw( 9 ) << std::fixed << std::setprecision( 5 )
<< azimuth << " ";
out << std::setw( 10 ) << std::fixed << std::setprecision( 6 )
<< p.getWavelength() << " ";
out << std::setw( 9 ) << std::fixed << std::setprecision( 4 )
<< p.getDSpacing() << " ";
out << std::setw( 8 ) << std::fixed << std::setprecision(0)
<< int(p.getBinCount()) << " ";
out << std::setw( 10 ) << std::fixed << std::setprecision( 2 )
<< p.getIntensity() << " ";
out << std::setw( 7 ) << std::fixed << std::setprecision( 2 )
<< p.getSigmaIntensity() << " ";
int thisReflag = 310;
out << std::setw( 5 ) << thisReflag;
out << std::endl;
// Count the sequence
seqNum++;
}
}
}
}
out.flush();
out.close();
// //REMOVE:
// std::string line;
// std::ifstream myfile (filename.c_str());
// if (myfile.is_open())
// {
// while ( myfile.good() )
// {
// getline (myfile,line);
// std::cout << line << std::endl;
// }
// myfile.close();
// }
}
/**
* Set the run start and end
* @param start :: The run start
* @param end :: The run end
*/
void LogManager::setStartAndEndTime(const Kernel::DateAndTime & start, const Kernel::DateAndTime & end)
{
this->addProperty<std::string>("start_time", start.toISO8601String(), true);
this->addProperty<std::string>("end_time", end.toISO8601String(), true);
}