479 |
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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); |
482 |
> |
double calcGradient(vector<double>& x, vector<double>& grad); |
483 |
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void setOptCoor(vector<double>& x); |
484 |
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void getOptCoor(vector<double>& x); |
485 |
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void output(); |
488 |
|
|
489 |
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template<typename TMinimizer> class OOPSEMinimizer : public OOPSEMinimizerBase, TMinimizer{ |
490 |
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public: |
491 |
< |
|
491 |
> |
void writeOutput(); |
492 |
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}; |
493 |
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|
494 |
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#endif |