# | 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 |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |