| 75 | } |
| 76 | |
| 77 | void CalibrationData::insertCalibrationPoint( CalDataType::CoordinateType rt, |
| 78 | CalDataType::CoordinateType mz_obs, |
| 79 | CalDataType::IntensityType intensity, |
| 80 | CalDataType::CoordinateType mz_ref, |
| 81 | double weight, |
| 82 | int group /*= -1*/ ) |
| 83 | { |
| 84 | RichPeak2D p(Peak2D::PositionType(rt, mz_obs), intensity); |
| 85 | p.setMetaValue("mz_ref", mz_ref); |
| 86 | p.setMetaValue("ppm_error", Math::getPPM(mz_obs, mz_ref)); |
| 87 | p.setMetaValue("weight", weight); |
| 88 | |
| 89 | if (group >= 0) |
| 90 | { |
| 91 | p.setMetaValue("peakgroup", group); |
| 92 | groups_.insert(group); |
| 93 | } |
| 94 | data_.push_back(p); |
| 95 | } |
| 96 | |
| 97 | Size CalibrationData::getNrOfGroups() const |
| 98 | { |
no test coverage detected