| 49 |
|
namespace oopse { |
| 50 |
|
class CutoffGroup { |
| 51 |
|
public: |
| 52 |
< |
|
| 52 |
> |
|
| 53 |
|
CutoffGroup() { |
| 54 |
|
haveTotalMass = false; |
| 55 |
|
totalMass = 0.0; |
| 56 |
|
} |
| 57 |
< |
|
| 57 |
> |
|
| 58 |
|
void addAtom(Atom *atom) { |
| 59 |
|
cutoffAtomList.push_back(atom); |
| 60 |
|
} |
| 61 |
< |
|
| 61 |
> |
|
| 62 |
|
Atom *beginAtom(std::vector<Atom *>::iterator & i) { |
| 63 |
|
i = cutoffAtomList.begin(); |
| 64 |
|
return i != cutoffAtomList.end() ? *i : NULL; |
| 65 |
|
} |
| 66 |
< |
|
| 66 |
> |
|
| 67 |
|
Atom *nextAtom(std::vector<Atom *>::iterator & i) { |
| 68 |
|
i++; |
| 69 |
|
return i != cutoffAtomList.end() ? *i : NULL; |
| 74 |
|
std::vector<Atom *>::iterator i; |
| 75 |
|
Atom * atom; |
| 76 |
|
RealType mass; |
| 77 |
< |
|
| 77 |
> |
|
| 78 |
|
if (!haveTotalMass) { |
| 79 |
|
totalMass = 0; |
| 80 |
< |
|
| 80 |
> |
|
| 81 |
|
for(atom = beginAtom(i); atom != NULL; atom = nextAtom(i)) { |
| 82 |
|
mass = atom->getMass(); |
| 83 |
|
totalMass += mass; |
| 84 |
|
} |
| 85 |
< |
|
| 85 |
> |
|
| 86 |
|
haveTotalMass = true; |
| 87 |
|
} |
| 88 |
< |
|
| 88 |
> |
|
| 89 |
|
return totalMass; |
| 90 |
|
} |
| 91 |
< |
|
| 91 |
> |
|
| 92 |
|
void getCOM(Vector3d & com) { |
| 93 |
|
std::vector<Atom *>::iterator i; |
| 94 |
|
Atom * atom; |
| 95 |
|
Vector3d pos; |
| 96 |
|
RealType mass; |
| 97 |
< |
|
| 97 |
> |
|
| 98 |
|
com[0] = 0; |
| 99 |
|
com[1] = 0; |
| 100 |
|
com[2] = 0; |
| 101 |
|
totalMass = getMass(); |
| 102 |
< |
|
| 102 |
> |
|
| 103 |
|
if (cutoffAtomList.size() == 1) { |
| 104 |
|
com = beginAtom(i)->getPos(); |
| 105 |
|
} else { |
| 108 |
|
pos = atom->getPos(); |
| 109 |
|
com += pos * mass; |
| 110 |
|
} |
| 111 |
< |
|
| 111 |
> |
|
| 112 |
|
com /= totalMass; |
| 113 |
|
} |
| 114 |
|
} |
| 115 |
< |
|
| 115 |
> |
|
| 116 |
|
int getNumAtom() { |
| 117 |
|
return cutoffAtomList.size(); |
| 118 |
|
} |
| 119 |
< |
|
| 119 |
> |
|
| 120 |
|
int getGlobalIndex() { |
| 121 |
|
return globalIndex; |
| 122 |
|
} |
| 123 |
< |
|
| 123 |
> |
|
| 124 |
|
void setGlobalIndex(int id) { |
| 125 |
|
this->globalIndex = id; |
| 126 |
|
} |
| 127 |
< |
|
| 127 |
> |
|
| 128 |
|
private: |
| 129 |
< |
|
| 129 |
> |
|
| 130 |
|
std::vector<Atom *>cutoffAtomList; |
| 131 |
|
bool haveTotalMass; |
| 132 |
|
RealType totalMass; |
| 133 |
|
int globalIndex; |
| 134 |
< |
}; |
| 135 |
< |
|
| 136 |
< |
} //end namespace oopse |
| 137 |
< |
|
| 134 |
> |
}; |
| 135 |
> |
} //end namespace oopse |
| 136 |
|
#endif //PRIMITIVES_CUTOFFGROUP_HPP |
