| 470 |
|
|
| 471 |
|
ForceSubtractionPolicy* forcePolicy; //force subtraction policy |
| 472 |
|
friend class ForceSubtractionPolicy; |
| 473 |
+ |
|
| 474 |
+ |
}; |
| 475 |
|
|
| 476 |
+ |
class OOPSEMinimizerBase : public RealIntegrator { |
| 477 |
+ |
public: |
| 478 |
+ |
|
| 479 |
+ |
OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff ); |
| 480 |
+ |
virtual ~OOPSEMinimizerBase(); |
| 481 |
+ |
|
| 482 |
+ |
double calcGradient(const vector<double>& x, vector<double>& grad); |
| 483 |
+ |
void setOptCoor(vector<double>& x); |
| 484 |
+ |
void getOptCoor(vector<double>& x); |
| 485 |
+ |
void output(); |
| 486 |
+ |
|
| 487 |
|
}; |
| 488 |
|
|
| 489 |
+ |
template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{ |
| 490 |
+ |
public: |
| 491 |
+ |
|
| 492 |
+ |
}; |
| 493 |
+ |
|
| 494 |
|
#endif |
