| # | Line 55 | Line 55 | class Molecule { | |
|---|---|---|
| 55 | class Molecule { | |
| 56 | public: | |
| 57 | ||
| 58 | < | Molecule(); |
| 58 | > | Molecule(int stampId, int globalIndex); |
| 59 | virtual ~Molecule(); | |
| 60 | ||
| 61 | /** | |
| # | Line 142 | Line 142 | class Molecule { | |
| 142 | unsigned int getNConstraints() { | |
| 143 | return constraints_.size(); | |
| 144 | } | |
| 145 | < | |
| 145 | > | |
| 146 | > | Atom* getAtomAt(unsigned int i) { |
| 147 | > | assert(i < atoms_.size()); |
| 148 | > | return atoms_[i]; |
| 149 | > | } |
| 150 | /** | |
| 151 | * Returns the first atom in this molecule and initialize the iterator. | |
| 152 | * @return the first atom, return NULL if there is not cut off group in this molecule | |
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