check consistency of input @param init_thresh_p set default threshold (set to "false" to keep current value)
| 72 | /// check consistency of input |
| 73 | /// @param init_thresh_p set default threshold (set to "false" to keep current value) |
| 74 | void MassExplainer::init_(bool init_thresh_p) |
| 75 | { |
| 76 | if (init_thresh_p) |
| 77 | { |
| 78 | // every compound with log_p_<thresh_p_ will be discarded |
| 79 | // we allow at most two Na+ |
| 80 | thresh_p_ = log(0.15) * 2 + log(0.7) * (q_max_ - 2); |
| 81 | } |
| 82 | |
| 83 | // check consistency of members |
| 84 | if (q_max_ < q_min_) |
| 85 | { |
| 86 | Int tmp = q_max_; |
| 87 | q_max_ = q_min_; |
| 88 | q_min_ = tmp; |
| 89 | std::cerr << __FILE__ << ": Warning! \"q_max < q_min\" needed fixing!\n"; |
| 90 | } |
| 91 | |
| 92 | if (max_span_ > (q_max_ - q_min_ + 1)) |
| 93 | { |
| 94 | max_span_ = q_max_ - q_min_ + 1; |
| 95 | std::cerr << __FILE__ << ": Warning! \"max_span_ > (q_max - q_min + 1)\" needed fixing!\n"; |
| 96 | } |
| 97 | |
| 98 | if (adduct_base_.empty()) |
| 99 | { |
| 100 | //default adducts are: H+, Na+, K+, NH4+ |
| 101 | // do NOT use "+" in empirical formula, as every + will add a proton weight! |
| 102 | |
| 103 | adduct_base_.push_back(createAdduct_("H", 1, 0.7)); |
| 104 | adduct_base_.push_back(createAdduct_("Na", 1, 0.1)); |
| 105 | adduct_base_.push_back(createAdduct_("NH4", 1, 0.1)); |
| 106 | adduct_base_.push_back(createAdduct_("K", 1, 0.1)); |
| 107 | |
| 108 | } |
| 109 | } |
| 110 | |
| 111 | /// Assignment operator |
| 112 | MassExplainer& MassExplainer::operator=(const MassExplainer& rhs) |