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