/** Execute the algorithm.
*/
void PoldiCreatePeaksFromCell::exec() {
// Get all user input regarding the unit cell
SpaceGroup_const_sptr spaceGroup = getSpaceGroup(getProperty("SpaceGroup"));
PointGroup_sptr pointGroup =
PointGroupFactory::Instance().createPointGroupFromSpaceGroup(spaceGroup);
UnitCell unitCell = getConstrainedUnitCell(getUnitCellFromProperties(),
pointGroup->crystalSystem(),
pointGroup->getCoordinateSystem());
g_log.information() << "Constrained unit cell is: " << unitCellToStr(unitCell)
<< '\n';
CompositeBraggScatterer_sptr scatterers = CompositeBraggScatterer::create(
IsotropicAtomBraggScattererParser(getProperty("Atoms"))());
// Create a CrystalStructure-object for use with PoldiPeakCollection
CrystalStructure crystalStructure(unitCell, spaceGroup, scatterers);
double dMin = getProperty("LatticeSpacingMin");
double dMax = getDMaxValue(unitCell);
// Create PoldiPeakCollection using given parameters, set output workspace
PoldiPeakCollection_sptr peaks =
boost::make_shared<PoldiPeakCollection>(crystalStructure, dMin, dMax);
setProperty("OutputWorkspace", peaks->asTableWorkspace());
}
/// Returns the Hermann-Mauguin symbols of all point groups that belong to a
/// certain crystal system.
std::vector<std::string> PointGroupFactoryImpl::getPointGroupSymbols(
const PointGroup::CrystalSystem &crystalSystem) {
std::vector<std::string> pointGroups;
for (auto &generator : m_generatorMap) {
PointGroup_sptr pointGroup = getPrototype(generator.first);
if (pointGroup->crystalSystem() == crystalSystem) {
pointGroups.push_back(generator.first);
}
}
return pointGroups;
}
/// Returns the Hermann-Mauguin symbols of all point groups that belong to a
/// certain crystal system.
std::vector<std::string> PointGroupFactoryImpl::getPointGroupSymbols(
const PointGroup::CrystalSystem &crystalSystem) {
std::vector<std::string> pointGroups;
for (auto it = m_generatorMap.begin(); it != m_generatorMap.end(); ++it) {
PointGroup_sptr pointGroup = getPrototype(it->first);
if (pointGroup->crystalSystem() == crystalSystem) {
pointGroups.push_back(it->first);
}
}
return pointGroups;
}
/** Execute the algorithm.
*/
void PoldiCreatePeaksFromCell::exec() {
// Get all user input regarding the unit cell
SpaceGroup_const_sptr spaceGroup = getSpaceGroup(getProperty("SpaceGroup"));
PointGroup_sptr pointGroup =
PointGroupFactory::Instance().createPointGroupFromSpaceGroupSymbol(
spaceGroup->hmSymbol());
UnitCell unitCell = getConstrainedUnitCell(getUnitCellFromProperties(),
pointGroup->crystalSystem());
CompositeBraggScatterer_sptr scatterers = getScatterers(getProperty("Atoms"));
// Create a CrystalStructure-object for use with PoldiPeakCollection
CrystalStructure_sptr crystalStructure =
boost::make_shared<CrystalStructure>(unitCell, spaceGroup, scatterers);
double dMin = getProperty("LatticeSpacingMin");
double dMax = getDMaxValue(unitCell);
// Create PoldiPeakCollection using given parameters, set output workspace
PoldiPeakCollection_sptr peaks =
boost::make_shared<PoldiPeakCollection>(crystalStructure, dMin, dMax);
setProperty("OutputWorkspace", peaks->asTableWorkspace());
}
