| 479 |
|
OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff ); |
| 480 |
|
virtual ~OOPSEMinimizerBase(); |
| 481 |
|
|
| 482 |
< |
double calcGradient(const vector<double>& x, vector<double>& grad); |
| 482 |
> |
double calcGradient(vector<double>& x, vector<double>& grad); |
| 483 |
|
void setOptCoor(vector<double>& x); |
| 484 |
< |
void getOptCoor(vector<double>& x); |
| 485 |
< |
void output(); |
| 484 |
> |
vector<double> getOptCoor(); |
| 485 |
> |
void output(vector<double>& x, int iteration); |
| 486 |
> |
int getDim() {return dim;} |
| 487 |
> |
protected: |
| 488 |
|
|
| 489 |
+ |
int dim; |
| 490 |
+ |
void calcDim(); |
| 491 |
|
}; |
| 492 |
|
|
| 493 |
< |
template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{ |
| 494 |
< |
public: |
| 495 |
< |
void writeOutput(); |
| 496 |
< |
}; |
| 493 |
> |
//template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{ |
| 494 |
> |
// public: |
| 495 |
> |
// void writeOutput(); |
| 496 |
> |
//}; |
| 497 |
|
|
| 498 |
|
#endif |
