55 |
|
class Molecule { |
56 |
|
public: |
57 |
|
|
58 |
+ |
typedef std::vector<Atom*>::iterator AtomIterator; |
59 |
+ |
typedef std::vector<Bond*>::iterator BondIterator; |
60 |
+ |
typedef std::vector<Bend*>::iterator BendIterator; |
61 |
+ |
typedef std::vector<Torsion*>::iterator TorsionIterator; |
62 |
+ |
typedef std::vector<RigidBody*>::iterator RigidBodyIterator; |
63 |
+ |
typedef std::vector<CutoffGroup*>::iterator CutoffGroupIterator; |
64 |
+ |
typedef std::vector<StuntDouble*>::iterator IntegrableObjectIterator; |
65 |
+ |
|
66 |
|
Molecule(int stampId, int globalIndex); |
67 |
|
virtual ~Molecule(); |
68 |
|
|
80 |
|
*/ |
81 |
|
int setGlobalIndex(int index) { |
82 |
|
return globalIndex_; |
75 |
– |
} |
76 |
– |
|
77 |
– |
/** |
78 |
– |
* Returns the local index of this molecule |
79 |
– |
* @return the local index of this molecule |
80 |
– |
*/ |
81 |
– |
int getLocalIndex() { |
82 |
– |
return localIndex_; |
83 |
|
} |
84 |
|
|
85 |
|
/** add an atom into this molecule */ |
243 |
|
friend std::ostream& operator <<(std::ostream& o, Molecule& mol); |
244 |
|
|
245 |
|
private: |
246 |
< |
int localIndex_; |
246 |
> |
|
247 |
|
int globalIndex_; |
248 |
|
|
249 |
|
std::vector<Atom*> atoms_; |