34 |
|
#define TYPES_TORSIONTYPE_HPP |
35 |
|
|
36 |
|
namespace oopse { |
37 |
+ |
|
38 |
+ |
/** |
39 |
+ |
* @class TorsionType TorsionType.hpp "types/TorsionType.hpp" |
40 |
+ |
*/ |
41 |
+ |
class TorsionType{ |
42 |
+ |
public: |
43 |
+ |
virtual ~TorsionType() {} |
44 |
+ |
|
45 |
+ |
virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi) = 0; |
46 |
|
|
47 |
< |
/** |
48 |
< |
* @class TorsionType TorsionType.hpp "types/TorsionType.hpp" |
40 |
< |
*/ |
41 |
< |
class TorsionType{ |
42 |
< |
public: |
43 |
< |
TorsionType(AtomType* at1, AtomType* at2, AtomType* at3, AtomType* at4); |
44 |
< |
virtual ~TorsionType() {} |
45 |
< |
|
46 |
< |
void calcForce(double cosTheta, double& force, double& potential); |
47 |
< |
|
48 |
< |
protected: |
49 |
< |
|
50 |
< |
}; |
51 |
< |
|
47 |
> |
}; |
48 |
> |
|
49 |
|
} //end namespace oopse |
50 |
|
#endif //TYPES_TORSIONTYPE_HPP |