VFF.h

#ifndef QNANO_NEW_VFF_DEFINED_H
#define QNANO_NEW_VFF_DEFINED_H

#include "structure/Sample.h"
#include "tools/Parameter_Map.h"
#include "VFF/VFF_Parameter_List.h"
#include "petsctao.h"

class VFF{
public:
  Sample sample;
  VFF_Parameter_List vfflist;


  void setup_from_resdir_and_posfile(const std::string &resources_dir, const std::string &positionfile, const std::string & neighborfile="");

  int get_DIM()const;
  void set_initial_vec(Vec initialvec)const;
  void set_atlist_from_vec(Vec vec);


  //Constructor
  VFF(const std::string &resources_dir, const std::string &positionfile, const std::string & neighborfile){
    setup_from_resdir_and_posfile(resources_dir, positionfile, neighborfile);
  }
  

static PetscErrorCode VVF_FunctionAndGradient(Tao tao, Vec pos, PetscReal *res, Vec grad, void* ctx);

};

#endif