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
178 virtual bool specificSetup();
204 void setMaxNumOfColumns(
Size num);
209 Size getMaxNumOfColumns()
const;
217 virtual double findStep();
222 virtual void updateDirection();
232 virtual bool minimize(
Size iterations = 0,
bool resume =
false);
310 #endif // BALL_MOLMEC_MINIMIZATION_SHIFTEDLVMM_H static const Size CORRECTION_PARAMETER
static const char * CORRECTION_PARAMETER
vector< Vector3 > grad_diff_
vector< Vector3 > shifted_direction_
static const Size UPDATE_METHOD
static const Size NUM_OF_COLUMNS
static const char * NUM_OF_COLUMNS
vector< Vector3 > hess_factor_
vector< Vector3 > initial_atoms_
Size curr_number_of_cols_
static const char * UPDATE_METHOD
#define BALL_CREATE(name)
vector< Vector3 > shift_s_