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 127 virtual bool specificSetup();
136 void setMaxNumOfStoredVectPairs(
Size num);
140 Size getMaxNumOfStoredVectPairs()
const;
144 void setImprovedFlag(
bool flag);
148 bool getImprovedFlag()
const;
156 virtual double findStep();
163 virtual void updateDirection();
173 virtual bool minimize(
Size iterations = 0,
bool resume =
false);
239 #endif // BALL_MOLMEC_MINIMIZATION_STRANGLBFGS_H
vector< float > work_val_
Size max_num_of_vect_pairs_
Size curr_num_of_vect_pairs_
vector< Vector3 > stored_y_
static const Size NUM_OF_STORED_VECT_PAIRS
std::vector< Vector3 > initial_atoms_
static const bool IMPROVED
vector< Vector3 > stored_s_
static const char * IMPROVED
static const char * NUM_OF_STORED_VECT_PAIRS
#define BALL_CREATE(name)