| 52 |
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#include "primitives/Atom.hpp" |
| 53 |
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#include "types/BendType.hpp" |
| 54 |
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namespace oopse { |
| 55 |
< |
|
| 55 |
> |
struct BendData { |
| 56 |
> |
RealType angle; |
| 57 |
> |
RealType potential; |
| 58 |
> |
}; |
| 59 |
> |
|
| 60 |
> |
struct BendDataSet { |
| 61 |
> |
RealType deltaV; |
| 62 |
> |
BendData prev; |
| 63 |
> |
BendData curr; |
| 64 |
> |
}; |
| 65 |
> |
|
| 66 |
|
class Bend { |
| 67 |
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public: |
| 68 |
|
Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt) |
| 69 |
|
: atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {} |
| 70 |
< |
|
| 70 |
> |
|
| 71 |
|
virtual ~Bend() {} |
| 72 |
< |
virtual void calcForce(); |
| 73 |
< |
|
| 74 |
< |
double getPotential() { |
| 72 |
> |
virtual void calcForce(RealType& angle); |
| 73 |
> |
|
| 74 |
> |
RealType getPotential() { |
| 75 |
|
return potential_; |
| 76 |
|
} |
| 77 |
< |
|
| 77 |
> |
|
| 78 |
|
Atom* getAtomA() { |
| 79 |
|
return atom1_; |
| 80 |
|
} |
| 81 |
< |
|
| 81 |
> |
|
| 82 |
|
Atom* getAtomB() { |
| 83 |
|
return atom2_; |
| 84 |
|
} |
| 85 |
< |
|
| 85 |
> |
|
| 86 |
|
Atom* getAtomC() { |
| 87 |
|
return atom3_; |
| 88 |
|
} |
| 89 |
< |
|
| 89 |
> |
|
| 90 |
|
BendType * getBendType() { |
| 91 |
|
return bendType_; |
| 92 |
|
} |
| 93 |
< |
|
| 93 |
> |
|
| 94 |
|
protected: |
| 95 |
< |
|
| 96 |
< |
double potential_; |
| 95 |
> |
|
| 96 |
> |
RealType potential_; |
| 97 |
|
Atom* atom1_; |
| 98 |
|
Atom* atom2_; |
| 99 |
|
Atom* atom3_; |
| 100 |
|
BendType* bendType_; /**< bend type */ |
| 101 |
< |
|
| 101 |
> |
|
| 102 |
|
}; |
| 93 |
– |
|
| 94 |
– |
|
| 95 |
– |
|
| 103 |
|
} //end namespace oopse |
| 104 |
|
#endif //PRIMITIVES_BEND_HPP |
| 105 |
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|
