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#ifndef LBFGS_H
#define LBFGS_H
#include "../basetypes.h"
#include "../forcefield.h"
#include "lbfgs_wrapper/lbfgsb.h"
namespace PTools
{
// new version, from sdrive.c
// no bounds !!
class Lbfgs
{
public:
Lbfgs(ForceField& toMinim);
~Lbfgs();
void minimize(int maxiter);
std::vector<double> GetMinimizedVars() const {return x;};
std::vector<double> GetMinimizedVarsAtIter(uint iter);
int GetNumberIter() {return m_opt->niter;}
private:
ForceField& objToMinimize ;
std::vector<double> x ; // position variables
std::vector<double> g ; // gradient
lbfgsb_t* m_opt; //minimizer structure
std::vector<std::vector<double> > m_vars_over_time;
} ;
}
#endif //#ifndef Lbfgs_H
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