/// Fills possibleHKLs with all HKLs from the supplied PeaksWorkspace.
void PredictPeaks::fillPossibleHKLsUsingPeaksWorkspace(
const PeaksWorkspace_sptr &peaksWorkspace,
std::vector<V3D> &possibleHKLs) const {
possibleHKLs.clear();
possibleHKLs.reserve(peaksWorkspace->getNumberPeaks());
bool roundHKL = getProperty("RoundHKL");
/* Q is at the end multiplied with the factor determined in the
* constructor (-1 for crystallography, 1 otherwise). So to avoid
* "flippling HKLs" when it's not required, the HKLs of the input
* workspace are also multiplied by the factor that is appropriate
* for the convention stored in the workspace.
*/
double peaks_q_convention_factor =
get_factor_for_q_convention(peaksWorkspace->getConvention());
for (int i = 0; i < static_cast<int>(peaksWorkspace->getNumberPeaks()); ++i) {
IPeak &p = peaksWorkspace->getPeak(i);
// Get HKL from that peak
V3D hkl = p.getHKL() * peaks_q_convention_factor;
if (roundHKL)
hkl.round();
possibleHKLs.push_back(hkl);
} // for each hkl in the workspace
}
/// Assigns the supplied peaks to the proper UniqueReflection. Peaks for which
/// the reflection family can not be found are ignored.
void UniqueReflectionCollection::addObservations(
const std::vector<Peak> &peaks) {
for (auto const &peak : peaks) {
V3D hkl = peak.getHKL();
hkl.round();
auto reflection =
m_reflections.find(m_pointgroup->getReflectionFamily(hkl));
if (reflection != m_reflections.end()) {
(*reflection).second.addPeak(peak);
}
}
}
/// Fills possibleHKLs with all HKLs from the supplied PeaksWorkspace.
void PredictPeaks::fillPossibleHKLsUsingPeaksWorkspace(
const PeaksWorkspace_sptr &peaksWorkspace,
std::vector<V3D> &possibleHKLs) const {
possibleHKLs.clear();
possibleHKLs.reserve(peaksWorkspace->getNumberPeaks());
bool roundHKL = getProperty("RoundHKL");
for (int i = 0; i < static_cast<int>(peaksWorkspace->getNumberPeaks()); ++i) {
IPeak &p = peaksWorkspace->getPeak(i);
// Get HKL from that peak
V3D hkl = p.getHKL();
if (roundHKL)
hkl.round();
possibleHKLs.push_back(hkl);
} // for each hkl in the workspace
}
/**
* @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;
}
