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class ConjugateGradientMinimizer
: EnergyMinimizer
{
%TypeHeaderCode
#include <BALL/MOLMEC/MINIMIZATION/conjugateGradient.h>
%End
public:
enum UpdateMethod
{
POLAK_RIBIERE,
FLETCHER_REEVES,
SHANNO
};
ConjugateGradientMinimizer();
ConjugateGradientMinimizer(ForceField&);
ConjugateGradientMinimizer(ForceField&, SnapShotManager*);
ConjugateGradientMinimizer(ForceField&, SnapShotManager*, const Options&);
ConjugateGradientMinimizer(ForceField&, const Options&);
~ConjugateGradientMinimizer();
virtual bool specificSetup();
void setUpdateMethod(UpdateMethod);
UpdateMethod getUpdateMethod() const;
virtual double findStep();
virtual void updateDirection();
virtual bool minimize(Size iterations = 0, bool restart = false);
};
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