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7 #ifndef BALL_MOLMEC_MINIMIZATION_SHIFTEDLVMM_H
8 #define BALL_MOLMEC_MINIMIZATION_SHIFTEDLVMM_H
10 #ifndef BALL_MOLMEC_MINIMIZATION_ENERGYMINIMIZER_H
14 #ifndef BALL_MOLMEC_MINIMIZATION_LINESEARCH_H
126 RATIO_OF_SHIFT_PARAMS = 5
310 #endif // BALL_MOLMEC_MINIMIZATION_SHIFTEDLVMM_H
ShiftedLVMMMinimizer(ForceField &force_field, const Options &options)
vector< Vector3 > initial_atoms_
static const char * CORRECTION_PARAMETER
ShiftedLVMMMinimizer(ForceField &force_field)
ShiftedLVMMMinimizer(ForceField &force_field, SnapShotManager *ssm)
vector< Vector3 > hess_factor_
Size getMaxNumOfColumns() const
UpdateMethod getUpdateMethod() const
static const Size NUM_OF_COLUMNS
Size curr_number_of_cols_
void setCorrectionParameter(CorrectionParameter corr)
virtual ~ShiftedLVMMMinimizer()
virtual bool minimize(Size iterations=0, bool resume=false)
virtual void updateDirection()
virtual double findStep()
vector< Vector3 > shifted_direction_
ShiftedLVMMMinimizer(ForceField &force_field, SnapShotManager *ssm, const Options &options)
static const Size CORRECTION_PARAMETER
static const Size UPDATE_METHOD
void setUpdateMethod(UpdateMethod updt)
virtual bool specificSetup()
ShiftedLVMMMinimizer(const ShiftedLVMMMinimizer &rhs)
static const char * UPDATE_METHOD
CorrectionParameter getCorrectionParameter() const
#define BALL_CREATE(name)
static const char * NUM_OF_COLUMNS
vector< Vector3 > shift_s_
void setMaxNumOfColumns(Size num)
vector< Vector3 > grad_diff_