/**
* @brief SortHKL::getUniqueReflections
*
* This method returns a map that contains a UniqueReflection-
* object with 0 to n Peaks each. The key of the map is the
* reflection index all peaks are equivalent to.
*
* @param peaks :: Vector of peaks to assign.
* @param cell :: UnitCell to use for calculation of possible reflections.
* @return Map of unique reflections.
*/
std::map<V3D, UniqueReflection>
SortHKL::getUniqueReflections(const std::vector<Peak> &peaks,
const UnitCell &cell) const {
ReflectionCondition_sptr centering = getCentering();
PointGroup_sptr pointGroup = getPointgroup();
std::pair<double, double> dLimits = getDLimits(peaks, cell);
std::map<V3D, UniqueReflection> uniqueReflectionInRange =
getPossibleUniqueReflections(cell, dLimits, pointGroup, centering);
for (auto const &peak : peaks) {
V3D hkl = peak.getHKL();
hkl.round();
uniqueReflectionInRange.at(pointGroup->getReflectionFamily(hkl))
.addPeak(peak);
}
return uniqueReflectionInRange;
}
/**
* @brief SortHKL::getPossibleUniqueReflections
*
* This method returns a map that contains UniqueReflection-objects, one
* for each unique reflection in the given resolution range. It uses the
* given cell, point group and centering to determine which reflections
* are allowed and which ones are equivalent.
*
* @param cell :: UnitCell of the sample.
* @param dLimits :: Resolution limits for the generated reflections.
* @param pointGroup :: Point group of the sample.
* @param centering :: Lattice centering (important for completeness
* calculation).
*
* @return Map of UniqueReflection objects with HKL of the reflection family as
* key
*/
std::map<V3D, UniqueReflection> SortHKL::getPossibleUniqueReflections(
const UnitCell &cell, const std::pair<double, double> &dLimits,
const PointGroup_sptr &pointGroup,
const ReflectionCondition_sptr ¢ering) const {
HKLGenerator generator(cell, dLimits.first);
HKLFilter_const_sptr dFilter = boost::make_shared<const HKLFilterDRange>(
cell, dLimits.first, dLimits.second);
HKLFilter_const_sptr centeringFilter =
boost::make_shared<const HKLFilterCentering>(centering);
HKLFilter_const_sptr filter = dFilter & centeringFilter;
// Generate map of UniqueReflection-objects with reflection family as key.
std::map<V3D, UniqueReflection> uniqueHKLs;
for (auto hkl : generator) {
if (filter->isAllowed(hkl)) {
V3D hklFamily = pointGroup->getReflectionFamily(hkl);
uniqueHKLs.emplace(hklFamily, UniqueReflection(hklFamily));
}
}
return uniqueHKLs;
}
