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// Copyright (C) 2013-2025 Paolo Tosco and other RDKit contributors
//
// @@ 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.
//
#include <RDGeneral/export.h>
#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 RDKIT_FORCEFIELD_EXPORT VdWContrib : public ForceFieldContrib {
public:
VdWContrib() {}
VdWContrib(ForceField *owner);
//! Track a new VdW pair
void addTerm(unsigned int idx1, unsigned int idx2, const MMFFVdWRijstarEps *mmffVdWConstants);
double getEnergy(double *pos) const override;
void getGrad(double *pos, double *grad) const override;
VdWContrib *copy() const override { return new VdWContrib(*this); }
private:
std::vector<int16_t> d_at1Idxs;
std::vector<int16_t> d_at2Idxs;
std::vector<double> d_R_ij_stars; //!< the preferred length of the contact
std::vector<double> d_wellDepths; //!< the vdW well depth (strength of the interaction)
};
//! the electrostatic term for MMFF
class RDKIT_FORCEFIELD_EXPORT EleContrib : public ForceFieldContrib {
public:
EleContrib() {}
//! 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);
void addTerm(unsigned int idx1, unsigned int idx2,
double chargeTerm, std::uint8_t dielModel, bool is1_4);
double getEnergy(double *pos) const override;
void getGrad(double *pos, double *grad) const override;
EleContrib *copy() const override { return new EleContrib(*this); }
private:
std::vector<int16_t> d_at1Idxs;
std::vector<int16_t> d_at2Idxs;
std::vector<double> d_chargeTerms;
std::vector<std::uint8_t> d_is_1_4s;
std::vector<std::uint8_t>
d_dielModels; //!< dielectric model (1: constant; 2: distance-dependent)
};
namespace Utils {
//! calculates and returns the unscaled minimum distance (R*ij) for a MMFF VdW
/// contact
RDKIT_FORCEFIELD_EXPORT double calcUnscaledVdWMinimum(
const MMFFVdWCollection *mmffVdW, const MMFFVdW *mmffVdWParamsAtom1,
const MMFFVdW *mmffVdWParamsAtom2);
//! calculates and returns the unscaled well depth (epsilon) for a MMFF VdW
/// contact
RDKIT_FORCEFIELD_EXPORT double calcUnscaledVdWWellDepth(
double R_star_ij, const MMFFVdW *mmffVdWParamsIAtom,
const MMFFVdW *mmffVdWParamsJAtom);
//! scales the VdW parameters
RDKIT_FORCEFIELD_EXPORT void scaleVdWParams(double &R_star_ij,
double &wellDepth,
const MMFFVdWCollection *mmffVdW,
const MMFFVdW *mmffVdWParamsIAtom,
const MMFFVdW *mmffVdWParamsJAtom);
//! calculates and returns the Van der Waals MMFF energy
RDKIT_FORCEFIELD_EXPORT double calcVdWEnergy(const double dist,
const double R_star_ij,
const double wellDepth);
//! calculates and returns the electrostatic MMFF energy
// FIX: idx1 and idx2 are not used
RDKIT_FORCEFIELD_EXPORT double calcEleEnergy(unsigned int idx1,
unsigned int idx2, double dist,
double chargeTerm,
std::uint8_t dielModel,
bool is1_4);
} // namespace Utils
} // namespace MMFF
} // namespace ForceFields
#endif
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