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