/// Returns the lowest and highest d-Value in the list. Uses UnitCell and HKL
/// for calculation to prevent problems with potentially inconsistent d-Values
/// in Peak.
std::pair<double, double> SortHKL::getDLimits(const std::vector<Peak> &peaks,
const UnitCell &cell) const {
auto dLimitIterators = std::minmax_element(
peaks.begin(), peaks.end(), [cell](const Peak &lhs, const Peak &rhs) {
return cell.d(lhs.getHKL()) < cell.d(rhs.getHKL());
});
return std::make_pair(cell.d((*dLimitIterators.first).getHKL()),
cell.d((*dLimitIterators.second).getHKL()));
}
void PawleyFunction::setPeakPositions(std::string centreName, double zeroShift,
const UnitCell &cell) const {
for (size_t i = 0; i < m_hkls.size(); ++i) {
double centre = getTransformedCenter(cell.d(m_hkls[i]));
m_peakProfileComposite->getFunction(i)
->setParameter(centreName, centre + zeroShift);
}
}
