54 |
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#include "types/TorsionType.hpp" |
55 |
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|
56 |
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namespace oopse { |
57 |
+ |
struct TorsionData { |
58 |
+ |
double angle; |
59 |
+ |
double potential; |
60 |
+ |
}; |
61 |
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|
62 |
+ |
struct TorsionDataSet { |
63 |
+ |
double deltaV; |
64 |
+ |
TorsionData prev; |
65 |
+ |
TorsionData curr; |
66 |
+ |
}; |
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+ |
|
68 |
+ |
|
69 |
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/** |
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* @class Torsion Torsion.hpp "types/Torsion.hpp" |
71 |
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*/ |
73 |
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public: |
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Torsion(Atom* atom1, Atom* atom2, Atom* atom3, Atom* atom4, TorsionType* tt); |
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virtual ~Torsion() {} |
76 |
< |
virtual void calcForce(); |
76 |
> |
virtual void calcForce(double& angle); |
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|
78 |
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double getPotential() { |
79 |
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return potential_; |