| 229 | } |
| 230 | |
| 231 | SignedSize EmpiricalFormula::getNumberOfAtoms() const |
| 232 | { |
| 233 | SignedSize num_atoms(0); |
| 234 | for (const auto& it : formula_) num_atoms += it.second; |
| 235 | return num_atoms; |
| 236 | } |
| 237 | |
| 238 | void EmpiricalFormula::setCharge(Int charge) |
| 239 | { |
no outgoing calls