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#include "math/Vector3.hpp" |
39 |
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#include "primitives/Atom.hpp" |
40 |
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#include "primitives/RigidBody.hpp" |
41 |
< |
#include "primitives/Bond.hpp" |
42 |
< |
#include "primitives/Bend.hpp" |
43 |
< |
#include "primitives/Torsion.hpp" |
41 |
> |
//#include "primitives/Bond.hpp" |
42 |
> |
//#include "primitives/Bend.hpp" |
43 |
> |
//#include "primitives/Torsion.hpp" |
44 |
> |
#include "primitives/SRI.hpp" |
45 |
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#include "primitives/CutoffGroup.hpp" |
46 |
|
|
47 |
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namespace oopse{ |
48 |
|
|
49 |
+ |
class Constraint; |
50 |
+ |
|
51 |
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/** |
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* @class Molecule Molecule.hpp "primitives/Molecule.hpp" |
53 |
|
* @brief |
55 |
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class Molecule { |
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public: |
57 |
|
|
58 |
< |
Molecule(); |
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 |
|
|
69 |
|
/** |
81 |
|
int setGlobalIndex(int index) { |
82 |
|
return globalIndex_; |
83 |
|
} |
73 |
– |
|
74 |
– |
/** |
75 |
– |
* Returns the local index of this molecule |
76 |
– |
* @return the local index of this molecule |
77 |
– |
*/ |
78 |
– |
int getLocalIndex() { |
79 |
– |
return localIndex_; |
80 |
– |
} |
84 |
|
|
85 |
|
/** add an atom into this molecule */ |
86 |
|
void addAtom(Atom* atom); |
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 |
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_; |
254 |
|
std::vector<StuntDouble*> integrableObjects_; |
255 |
|
std::vector<CutoffGroup*> cutoffGroups_; |
256 |
|
std::vector<Constraint*> constraints_; |
257 |
+ |
|
258 |
+ |
int stampID; |
259 |
|
}; |
260 |
|
|
261 |
|
} //namespace oopse |