bool MZTrafoModel::train( const CalibrationData& cd, MODELTYPE md, bool use_RANSAC, double rt_left /*= -std::numeric_limits<double>::max()*/, double rt_right /*= std::numeric_limits<double>::max() */ )
{
std::vector<double> obs_mz;
std::vector<double> theo_mz;
std::vector<double> weights;
const CalibrationData* p_cd;
CalibrationData cdm;
Size i, ie; // CalibrationData's start-to-end interval
if (cd.getNrOfGroups() > 0) // we have lock mass traces
{ // this is extra work, since we need to collect peak groups and compute the median
cdm = cd.median(rt_left, rt_right);
p_cd = &cdm;
i = 0;
ie = cdm.size();
}
else
{
i = std::distance(cd.begin(), lower_bound(cd.begin(), cd.end(), rt_left, RichPeak2D::RTLess()));
ie = std::distance(cd.begin(), upper_bound(cd.begin(), cd.end(), rt_right, RichPeak2D::RTLess()));
p_cd = &cd;
}
for (Size j = i; j != ie; ++j)
{
obs_mz.push_back(p_cd->getError(j)); // could be ppm or [Th], depending on cd::use_ppm_
theo_mz.push_back(p_cd->getRefMZ(j));
weights.push_back(p_cd->getWeight(j));
}
this->rt_ = (rt_left + rt_right) / 2;
return (train(obs_mz, theo_mz, weights, md, use_RANSAC));
}
bool InputDevice::SetCalibration(const CalibrationData& data) {
bool ok = true;
CalibrationData::const_iterator y = data.begin();
for (; y != data.end(); ++y) {
const CalibrationElement& calibration = *y;
ElementArray::iterator x = element_array_.begin();
for (; x != element_array_.end(); ++x) {
InputElement* _element = *x;
if (_element->GetName() == calibration.first) {
ok &= _element->SetCalibration(calibration.second);
}
}
}
return (ok);
}