frame.h

/***************************************************************************
                          frame.h  -  description
                             -------------------
    author               : Armando Navarro-Vazquez
    email                : armando.deus@gmail.com
 ***************************************************************************/

/***************************************************************************
 *                                                                         *
 *   This program is free software; you can redistribute it and/or modify  *
 *   it under the terms of the GNU General Public License as published by  *
 *   the Free Software Foundation; either version 2 of the License, or     *
 *   (at your option) any later version.                                   *
 *                                                                         *
 ***************************************************************************/

#ifndef MAGNES_FRAME_H
#define MAGNES_FRAME_H

#include <vector>
#include "coordinate.h"
#include "atom.h"
#include "bond.h"
#include "energy.h"
#include "coreexport.h"

namespace magnes
{
class Molecule;
class FramePrivate;

class MAGNES_CORE_API Frame
{
public:
    Frame ( Molecule* molecule );
    Frame ( const Frame& frame );
    Frame& operator = ( const Frame& frame );
    ~Frame();
    const std::vector<Bond>& Bonds() const;
    std::vector<Bond>& Bonds();
    const std::vector<Coordinate>& XYZ() const ;
    std::vector<Coordinate>& XYZ();
    D2Array<double> InertiaTensor() const;
    D2Array<double> GyrationTensor() const;
    void SetDihedral ( size_t i,size_t j, size_t k, size_t l, float dihedral );
    void RotateBond ( size_t i,size_t j,float angle, bool clockwise );
    Energy& KineticEnergy() ;
    const Energy& KineticEnergy() const;
    const Energy& PotentialEnergy() const;
    Energy& PotentialEnergy() ;
    Energy TotalEnergy() const ;
    float Distance ( int i, int j ) const;
    float Angle ( int i, int j, int l ) const;
    float Dihedral ( int i, int j, int k, int l ) const;
    Coordinate MassCenter() const;
    Coordinate Centroid() const;
    std::vector < std::vector<size_t> > Rings ( size_t size=0 ) const;
    Coordinate Vector ( int i, int j ) const;
    const Molecule* ParentMolecule() const { return m_molecule; }
    Molecule* ParentMolecule() { return m_molecule; }
    const std::vector< D2Array<double> >& ChemicalShieldingTensors() const;
    std::vector< D2Array<double> >& ChemicalShieldingTensors();
    const std::vector< D2Array<double> >& EFGTensors() const;
    std::vector< D2Array<double> >& EFGTensors();
    void SetTitle(const std::string& string);
    const std::string& Title() const;
    const std::string& FileName() const;
    void SetFileName(const std::string& filename);
    void Reparent(Molecule* mol);
private:
    void RotateNeighbours ( const Coordinate& axisorigin,const Coordinate& axisend,size_t i,size_t j,float pass,bool clockwise,std::vector<size_t>& rotatedatoms );
private:
    Molecule* m_molecule;
    FramePrivate* m_private;
};

MAGNES_CORE_API std::ostream& operator << ( std::ostream& s,const magnes::Frame& m );
}

#endif