| 52 |
|
#include "primitives/Atom.hpp" |
| 53 |
|
#include "types/BendType.hpp" |
| 54 |
|
namespace oopse { |
| 55 |
+ |
struct BendData { |
| 56 |
+ |
double angle; |
| 57 |
+ |
double potential; |
| 58 |
+ |
}; |
| 59 |
|
|
| 60 |
+ |
struct BendDataSet { |
| 61 |
+ |
double deltaV; |
| 62 |
+ |
BendData prev; |
| 63 |
+ |
BendData curr; |
| 64 |
+ |
}; |
| 65 |
+ |
|
| 66 |
|
class Bend { |
| 67 |
|
public: |
| 68 |
|
Bend(Atom* atom1, Atom* atom2, Atom* atom3, BendType* bt) |
| 69 |
|
: atom1_(atom1), atom2_(atom2), atom3_(atom3), bendType_(bt) {} |
| 70 |
|
|
| 71 |
|
virtual ~Bend() {} |
| 72 |
< |
virtual void calcForce(); |
| 72 |
> |
virtual void calcForce(double& angle); |
| 73 |
|
|
| 74 |
|
double getPotential() { |
| 75 |
|
return potential_; |
