BALL 1.5.0
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strangLBFGS.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: strangLBFGS.h,v 1.1.4.6 2007/08/07 09:12:36 aleru Exp $
5//
6
7#ifndef BALL_MOLMEC_MINIMIZATION_STRANGLBFGS_H
8#define BALL_MOLMEC_MINIMIZATION_STRANGLBFGS_H
9
10#ifndef BALL_MOLMEC_MINIMIZATION_ENERGYMINIMIZER_H
12#endif
13
14#ifndef BALL_MOLMEC_MINIMIZATION_LINESEARCH_H
16#endif
17
18namespace BALL
19{
39 : public EnergyMinimizer
40 {
41 public:
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48
49
54 struct Option
55 {
58 static const char* IMPROVED;
59
62 static const char* NUM_OF_STORED_VECT_PAIRS;
63 };
64
66 {
70 static const bool IMPROVED;
71
76 };
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97 StrangLBFGSMinimizer(ForceField& force_field, SnapShotManager* ssm, const Options& options);
98
101 StrangLBFGSMinimizer(ForceField& force_field, const Options& options);
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127 virtual bool specificSetup();
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144 void setImprovedFlag(bool flag);
145
148 bool getImprovedFlag() const;
149
156 virtual double findStep();
157
163 virtual void updateDirection();
164
173 virtual bool minimize(Size iterations = 0, bool resume = false);
174
175 protected:
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208 vector<float> rho_;
209
212 vector<Vector3> stored_s_;
213
217 vector<Vector3> stored_y_;
218
222 vector<float> work_val_;
223
228
232 std::vector<Vector3> initial_atoms_;
233
235
236 };
237} // end of namespace BALL
238
239#endif // BALL_MOLMEC_MINIMIZATION_STRANGLBFGS_H
#define BALL_CREATE(name)
Definition create.h:62
vector< Vector3 > stored_y_
virtual double findStep()
StrangLBFGSMinimizer(ForceField &force_field, const Options &options)
const StrangLBFGSMinimizer & operator=(const StrangLBFGSMinimizer &rhs)
vector< float > work_val_
void setImprovedFlag(bool flag)
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_
virtual bool specificSetup()
StrangLBFGSMinimizer(ForceField &force_field, SnapShotManager *ssm, const Options &options)
void setMaxNumOfStoredVectPairs(Size num)
Size getMaxNumOfStoredVectPairs() const
StrangLBFGSMinimizer(ForceField &force_field, SnapShotManager *ssm)
StrangLBFGSMinimizer(const StrangLBFGSMinimizer &rhs)
static const char * NUM_OF_STORED_VECT_PAIRS
Definition strangLBFGS.h:62
static const Size NUM_OF_STORED_VECT_PAIRS
Definition strangLBFGS.h:75
#define BALL_EXPORT