/** Execute the algorithm.
*/
void SetGoniometer::exec()
{
MatrixWorkspace_sptr ws = getProperty("Workspace");
std::string gonioDefined = getPropertyValue("Goniometers");
// Create the goniometer
Goniometer gon;
if(gonioDefined.compare("Universal") == 0) gon.makeUniversalGoniometer();
else for (size_t i=0; i< NUM_AXES; i++)
{
std::ostringstream propName;
propName << "Axis" << i;
std::string axisDesc = getPropertyValue(propName.str());
if (!axisDesc.empty())
{
std::vector<std::string> tokens;
boost::split( tokens, axisDesc, boost::algorithm::detail::is_any_ofF<char>(","));
if (tokens.size() != 5)
throw std::invalid_argument("Wrong number of arguments to parameter " + propName.str() + ". Expected 5 comma-separated arguments.");
std::string axisName = tokens[0];
axisName = Strings::strip(axisName);
if (axisName.empty())
throw std::invalid_argument("The name must not be empty");
double x=0,y=0,z=0;
if (!Strings::convert(tokens[1], x)) throw std::invalid_argument("Error converting string '" + tokens[1] + "' to a number.");
if (!Strings::convert(tokens[2], y)) throw std::invalid_argument("Error converting string '" + tokens[2] + "' to a number.");
if (!Strings::convert(tokens[3], z)) throw std::invalid_argument("Error converting string '" + tokens[3] + "' to a number.");
V3D vec(x,y,z);
if (vec.norm() < 1e-4)
throw std::invalid_argument("Rotation axis vector should be non-zero!");
int ccw = 0;
Strings::convert(tokens[4], ccw);
if (ccw != 1 && ccw != -1)
throw std::invalid_argument("The ccw parameter must be 1 (ccw) or -1 (cw) but no other value.");
// Default to degrees
gon.pushAxis( axisName, x, y, z, 0.0, ccw);
}
}
if (gon.getNumberAxes() == 0)
g_log.warning() << "Empty goniometer created; will always return an identity rotation matrix." << std::endl;
// All went well, copy the goniometer into it. It will throw if the log values cannot be found
try
{
ws->mutableRun().setGoniometer(gon, true);
}
catch (std::runtime_error &)
{
g_log.error("No log values for goniometers");
}
}
/**
* Read single SPE header from the file. It assumes the file stream
* points at the start of a header section. It is left pointing at the end of
* this section
* @return A new ExperimentInfo object storing the data
*/
boost::shared_ptr<API::ExperimentInfo> LoadSQW2::readSingleSPEHeader() {
auto experiment = boost::make_shared<ExperimentInfo>();
auto &sample = experiment->mutableSample();
auto &run = experiment->mutableRun();
std::string chars;
// skip filename, filepath
*m_reader >> chars >> chars;
float efix(1.0f);
int32_t emode(0);
// add ei as log but skip emode
*m_reader >> efix >> emode;
run.addProperty("Ei", static_cast<double>(efix), true);
// lattice - alatt, angdeg, cu, cv = 12 values
std::vector<float> floats;
m_reader->read(floats, 12);
auto lattice = Kernel::make_unique<OrientedLattice>(
floats[0], floats[1], floats[2], floats[3], floats[4], floats[5]);
V3D uVec(floats[6], floats[7], floats[8]),
vVec(floats[9], floats[10], floats[11]);
lattice->setUFromVectors(uVec, vVec);
// Lattice is copied into the Sample object
sample.setOrientedLattice(lattice.get());
if (g_log.is(Logger::Priority::PRIO_DEBUG)) {
std::stringstream os;
os << "Lattice:"
<< " alatt: " << lattice->a1() << " " << lattice->a2() << " "
<< lattice->a3() << "\n"
<< " angdeg: " << lattice->alpha() << " " << lattice->beta() << " "
<< lattice->gamma() << "\n"
<< " cu: " << floats[6] << " " << floats[7] << " " << floats[8]
<< "\n"
<< " cv: " << floats[9] << " " << floats[10] << " " << floats[11]
<< "\n"
<< "B matrix (calculated): " << lattice->getB() << "\n"
<< "Inverse B matrix (calculated): " << lattice->getBinv() << "\n";
g_log.debug(os.str());
}
// goniometer angles
float psi(0.0f), omega(0.0f), dpsi(0.0f), gl(0.0f), gs(0.0f);
*m_reader >> psi >> omega >> dpsi >> gl >> gs;
V3D uvCross = uVec.cross_prod(vVec);
Goniometer goniometer;
goniometer.pushAxis("psi", uvCross[0], uvCross[1], uvCross[2], psi);
goniometer.pushAxis("omega", uvCross[0], uvCross[1], uvCross[2], omega);
goniometer.pushAxis("gl", 1.0, 0.0, 0.0, gl);
goniometer.pushAxis("gs", 0.0, 0.0, 1.0, gs);
goniometer.pushAxis("dpsi", 0.0, 1.0, 0.0, dpsi);
run.setGoniometer(goniometer, false);
if (g_log.is(Logger::Priority::PRIO_DEBUG)) {
std::stringstream os;
os << "Goniometer angles:\n"
<< " psi: " << psi << "\n"
<< " omega: " << omega << "\n"
<< " gl: " << gl << "\n"
<< " gs: " << gs << "\n"
<< " dpsi: " << dpsi << "\n"
<< " goniometer matrix: " << goniometer.getR() << "\n";
g_log.debug(os.str());
}
// energy bins
int32_t nbounds(0);
*m_reader >> nbounds;
std::vector<float> enBins(nbounds);
m_reader->read(enBins, nbounds);
run.storeHistogramBinBoundaries(
std::vector<double>(enBins.begin(), enBins.end()));
// Skip the per-spe file projection information. We only use the
// information from the data section
m_file->seekg(96, std::ios_base::cur);
std::vector<int32_t> ulabel_shape(2);
m_reader->read(ulabel_shape, 2);
// shape[0]*shape[1]*sizeof(char)
m_file->seekg(ulabel_shape[0] * ulabel_shape[1], std::ios_base::cur);
return experiment;
}
