470 |
|
|
471 |
|
ForceSubtractionPolicy* forcePolicy; //force subtraction policy |
472 |
|
friend class ForceSubtractionPolicy; |
473 |
+ |
|
474 |
+ |
}; |
475 |
+ |
|
476 |
+ |
/* |
477 |
+ |
class OOPSEMinimizerBase : public RealIntegrator { |
478 |
+ |
public: |
479 |
|
|
480 |
+ |
OOPSEMinimizerBase ( SimInfo *theInfo, ForceFields* the_ff ); |
481 |
+ |
virtual ~OOPSEMinimizerBase(); |
482 |
+ |
|
483 |
+ |
double calcGradient(vector<double>& x, vector<double>& grad); |
484 |
+ |
void setCoor(vector<double>& x); |
485 |
+ |
vector<double> getCoor(); |
486 |
+ |
void output(vector<double>& x, int iteration); |
487 |
+ |
int getDim() {return dim;} |
488 |
+ |
void constraintMove(); |
489 |
+ |
void shakeF(); |
490 |
+ |
void shakeR(); |
491 |
+ |
protected: |
492 |
+ |
|
493 |
+ |
int dim; |
494 |
+ |
void calcDim(); |
495 |
|
}; |
496 |
|
|
497 |
+ |
//template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{ |
498 |
+ |
// public: |
499 |
+ |
// void writeOutput(); |
500 |
+ |
//}; |
501 |
+ |
*/ |
502 |
|
#endif |