7 #ifndef BALL_MOLMEC_MINIMIZATION_STRANGLBFGS_H
8 #define BALL_MOLMEC_MINIMIZATION_STRANGLBFGS_H
10 #ifndef BALL_MOLMEC_MINIMIZATION_ENERGYMINIMIZER_H
14 #ifndef BALL_MOLMEC_MINIMIZATION_LINESEARCH_H
#define BALL_CREATE(name)
vector< Vector3 > stored_y_
const StrangLBFGSMinimizer & operator=(const StrangLBFGSMinimizer &rhs)
virtual double findStep()
StrangLBFGSMinimizer(ForceField &force_field, const Options &options)
vector< float > work_val_
void setImprovedFlag(bool flag)
Size max_num_of_vect_pairs_
virtual ~StrangLBFGSMinimizer()
virtual void updateDirection()
std::vector< Vector3 > initial_atoms_
virtual bool minimize(Size iterations=0, bool resume=false)
StrangLBFGSMinimizer(ForceField &force_field)
vector< Vector3 > stored_s_
Size curr_num_of_vect_pairs_
virtual bool specificSetup()
StrangLBFGSMinimizer(ForceField &force_field, SnapShotManager *ssm, const Options &options)
void setMaxNumOfStoredVectPairs(Size num)
bool getImprovedFlag() const
Size getMaxNumOfStoredVectPairs() const
StrangLBFGSMinimizer(ForceField &force_field, SnapShotManager *ssm)
StrangLBFGSMinimizer(const StrangLBFGSMinimizer &rhs)
static const char * IMPROVED
static const char * NUM_OF_STORED_VECT_PAIRS
static const Size NUM_OF_STORED_VECT_PAIRS
static const bool IMPROVED