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// $Id$
// multicopy-forcefield
//
//
#ifndef _MCOPFF_H_
#define _MCOPFF_H_
#include "attractforcefield.h"
#include "rigidbody.h"
namespace PTools{
// typedef std::vector<AttractRigidbody> ensemble ;
class Region
{
private:
std::vector<AttractRigidbody> _copies;
public:
/*
void AttractEulerRotate(const dbl& phi, const dbl& ssi, const dbl& rot)
{
for (uint i=0; i<_copies.size(); i++)
{
_copies[i].AttractEulerRotate(phi, ssi, rot);
}
};
void Translate(const Coord3D& co)
{
for(uint i =0; i< _copies.size(); ++i)
{
_copies[i].Translate(co);
}
}*/
void addCopy(const AttractRigidbody& cop){_copies.push_back(cop);};
size_t size() const {return _copies.size();};
AttractRigidbody& operator[](uint i){return _copies[i];};
};
class Mcoprigid //multicopy rigidbody
{
public:
Mcoprigid();
//using default copy operator
void setMain(AttractRigidbody& main) ;
void addEnsemble(const Region& reg){ _vregion.push_back(reg); std::vector<dbl> v; _weights.push_back(v); };
void AttractEulerRotate(const dbl& phi, const dbl& ssi, const dbl& rot);
void Translate(const Coord3D& c);
void PrintWeights();
std::vector <std::vector<dbl> > getWeights(){return _weights;};
private:
AttractRigidbody _main;
std::vector< Region > _vregion ;
bool _complete ;
Coord3D _center ; ///<center of mass of the main region
std::vector< std::vector <dbl> > _weights;
friend class McopForceField;
};
/** \brief ForceField with multicopy
needs an attract forcefield (either 1 or 2) in constructor
no normal modes yet
*/
class McopForceField: public ForceField
{
public:
McopForceField(BaseAttractForceField& ff, dbl cutoff)
:_ff(ff), _cutoff(cutoff) {};
dbl Function(const Vdouble&);
void Derivatives(const Vdouble& v, Vdouble & g );
void setReceptor(const Mcoprigid& rec) {_receptor = rec;};
void setLigand(const Mcoprigid& lig) { _centered_ligand = lig; };
void calculate_weights(Mcoprigid& lig, bool print=false);
uint ProblemSize() {return 6;};
void initMinimization(){};
private:
BaseAttractForceField& _ff ;
dbl _cutoff;
bool _update_weights;
Mcoprigid _centered_ligand ;
Mcoprigid _moved_ligand ;
Mcoprigid _receptor;
};
}//namespace PTools
#endif // _MCOPFF_H_
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