| 37 |
|
namespace oopse { |
| 38 |
|
|
| 39 |
|
struct CharmmTorsionParameter { |
| 40 |
– |
double k; |
| 40 |
|
int n; |
| 41 |
+ |
double k; |
| 42 |
|
double delta; |
| 43 |
|
}; |
| 44 |
|
|
| 45 |
|
/** |
| 46 |
|
* @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp" |
| 47 |
|
*/ |
| 48 |
< |
class CharmmTorsionType{ |
| 48 |
> |
class CharmmTorsionType : public TorsionType{ |
| 49 |
|
public: |
| 50 |
|
CharmmTorsionType(); |
| 51 |
– |
virtual ~CharmmTorsionType() {} |
| 51 |
|
|
| 52 |
+ |
void setCharmmTorsionParameter(CharmmTorsionParameter param) { |
| 53 |
+ |
|
| 54 |
+ |
assert(param.n >=0); |
| 55 |
+ |
|
| 56 |
+ |
std::vector<CharmmTorsionParameter> i ; |
| 57 |
+ |
i = std::find(parameter_.begin(), parameter_.end(), ); |
| 58 |
+ |
|
| 59 |
+ |
if (i != parameter_.end()) { |
| 60 |
+ |
std::cerr << "a parameter set with " << param.n <<" is already there" << std::endl; |
| 61 |
+ |
} else { |
| 62 |
+ |
parameter_.push_back(param); |
| 63 |
+ |
} |
| 64 |
+ |
} |
| 65 |
+ |
|
| 66 |
+ |
void setCharmmTorsionParameter(int n, double k, double delta) { |
| 67 |
+ |
CharmmTorsionParameter param; |
| 68 |
+ |
param.n = n; |
| 69 |
+ |
param.k = k; |
| 70 |
+ |
param.delta = delta; |
| 71 |
+ |
setCharmmTorsionParameter(param); |
| 72 |
+ |
} |
| 73 |
+ |
|
| 74 |
|
virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi); |
| 75 |
|
|
| 76 |
|
private: |
