/**
* Rebuilds the internal list of scatterers
*
* This method extracts two items from the supplied CrystalStructure object, the
* list of scatterers in the asymmetric unit and the space group. Then it
* generates all equivalent positions and creates a complete list of scatterers.
*
* @param crystalStructure :: CrystalStructure for structure factor calculation.
*/
void StructureFactorCalculatorSummation::updateUnitCellScatterers(
const CrystalStructure &crystalStructure) {
m_unitCellScatterers->removeAllScatterers();
CompositeBraggScatterer_sptr scatterersInAsymmetricUnit =
crystalStructure.getScatterers();
SpaceGroup_const_sptr spaceGroup = crystalStructure.spaceGroup();
if (spaceGroup) {
std::vector<BraggScatterer_sptr> braggScatterers;
braggScatterers.reserve(scatterersInAsymmetricUnit->nScatterers() *
spaceGroup->order());
for (size_t i = 0; i < scatterersInAsymmetricUnit->nScatterers(); ++i) {
BraggScattererInCrystalStructure_sptr current =
boost::dynamic_pointer_cast<BraggScattererInCrystalStructure>(
scatterersInAsymmetricUnit->getScatterer(i));
if (current) {
std::vector<V3D> positions =
spaceGroup->getEquivalentPositions(current->getPosition());
for (auto &position : positions) {
BraggScatterer_sptr clone = current->clone();
clone->setProperty("Position", getV3DasString(position));
braggScatterers.push_back(clone);
}
}
}
m_unitCellScatterers->setScatterers(braggScatterers);
}
}
/// Adds all scatterers in the supplied collection into the internal one
/// (scatterers are copied).
void CrystalStructure::addScatterers(
const CompositeBraggScatterer_sptr &scatterers) {
size_t count = scatterers->nScatterers();
for (size_t i = 0; i < count; ++i) {
m_scatterers->addScatterer(scatterers->getScatterer(i));
}
assignUnitCellToScatterers(m_cell);
assignSpaceGroupToScatterers(m_spaceGroup);
}
