//
//  Copyright (C) 2013 Paolo Tosco
//
//  Copyright (C) 2004-2006 Rational Discovery LLC
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#ifndef __RD_MMFFNONBONDED_H__
#define __RD_MMFFNONBONDED_H__
#include <ForceField/Contrib.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h>

namespace ForceFields {
namespace MMFF {
class MMFFVdWCollection;
class MMFFVdW;
//! the van der Waals term for MMFF
class VdWContrib : public ForceFieldContrib {
 public:
  VdWContrib() : d_at1Idx(-1), d_at2Idx(-1){};

  //! Constructor
  /*!
    \param owner       pointer to the owning ForceField
    \param idx1        index of end1 in the ForceField's positions
    \param idx2        index of end2 in the ForceField's positions

  */
  VdWContrib(ForceField *owner, unsigned int idx1, unsigned int idx2,
             const MMFFVdWRijstarEps *mmffVdWConstants);
  double getEnergy(double *pos) const;
  void getGrad(double *pos, double *grad) const;
  virtual VdWContrib *copy() const { return new VdWContrib(*this); };

 private:
  int d_at1Idx, d_at2Idx;
  double d_R_ij_star;  //!< the preferred length of the contact
  double d_wellDepth;  //!< the vdW well depth (strength of the interaction)
};

//! the electrostatic term for MMFF
class EleContrib : public ForceFieldContrib {
 public:
  EleContrib() : d_at1Idx(-1), d_at2Idx(-1){};

  //! Constructor
  /*!
    \param owner       pointer to the owning ForceField
    \param idx1        index of end1 in the ForceField's positions
    \param idx2        index of end2 in the ForceField's positions

  */
  EleContrib(ForceField *owner, unsigned int idx1, unsigned int idx2,
             double chargeTerm, boost::uint8_t dielModel, bool is1_4);
  double getEnergy(double *pos) const;
  void getGrad(double *pos, double *grad) const;

  virtual EleContrib *copy() const { return new EleContrib(*this); };

 private:
  int d_at1Idx, d_at2Idx;
  double d_chargeTerm;  //!< q1 * q2 / D
  boost::uint8_t
      d_dielModel;  //!< dielectric model (1: constant; 2: distance-dependent)
  bool d_is1_4;     //!< flag set for atoms in a 1,4 relationship
};

namespace Utils {
//! calculates and returns the unscaled minimum distance (R*ij) for a MMFF VdW
//contact
double calcUnscaledVdWMinimum(MMFFVdWCollection *mmffVdW,
                              const MMFFVdW *mmffVdWParamsAtom1,
                              const MMFFVdW *mmffVdWParamsAtom2);
//! calculates and returns the unscaled well depth (epsilon) for a MMFF VdW
//contact
double calcUnscaledVdWWellDepth(double R_star_ij,
                                const MMFFVdW *mmffVdWParamsIAtom,
                                const MMFFVdW *mmffVdWParamsJAtom);
//! scales the VdW parameters
void scaleVdWParams(double &R_star_ij, double &wellDepth,
                    MMFFVdWCollection *mmffVdW,
                    const MMFFVdW *mmffVdWParamsIAtom,
                    const MMFFVdW *mmffVdWParamsJAtom);
//! calculates and returns the Van der Waals MMFF energy
double calcVdWEnergy(const double dist, const double R_star_ij,
                     const double wellDepth);
//! calculates and returns the electrostatic MMFF energy
double calcEleEnergy(unsigned int idx1, unsigned int idx2, double dist,
                     double chargeTerm, boost::uint8_t dielModel, bool is1_4);
}
}
}
#endif
