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class ShiftedLVMMMinimizer
: EnergyMinimizer
{
%TypeHeaderCode
#include <BALL/MOLMEC/MINIMIZATION/shiftedLVMM.h>
%End
public:
enum UpdateMethod
{
RANK_1,
RANK_2
};
enum CorrectionParameter
{
UNIT_VALUE,
BALANCING_VALUE,
SQUARE_ROOT,
GEOMETRIC_MEAN,
RATIO_OF_SHIFT_PARAMS
};
ShiftedLVMMMinimizer();
ShiftedLVMMMinimizer(ForceField&);
ShiftedLVMMMinimizer(ForceField&, SnapShotManager*);
ShiftedLVMMMinimizer(ForceField&, SnapShotManager*, const Options&);
ShiftedLVMMMinimizer(ForceField&, const Options&);
~ShiftedLVMMMinimizer();
virtual bool specificSetup();
void setUpdateMethod(UpdateMethod);
UpdateMethod getUpdateMethod() const;
void setCorrectionParameter(CorrectionParameter);
CorrectionParameter getCorrectionParameter() const;
void setMaxNumOfColumns(Size);
Size getMaxNumOfColumns() const;
virtual double findStep();
virtual void updateDirection();
virtual bool minimize(Size iterations = 0, bool restart = false);
};
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