13 #ifndef __RD_MMFFNONBONDED_H__ 14 #define __RD_MMFFNONBONDED_H__ 21 class MMFFVdWCollection;
37 double getEnergy(
double *pos)
const;
38 void getGrad(
double *pos,
double *grad)
const;
42 int d_at1Idx, d_at2Idx;
60 double chargeTerm, boost::uint8_t dielModel,
bool is1_4);
61 double getEnergy(
double *pos)
const;
62 void getGrad(
double *pos,
double *grad)
const;
67 int d_at1Idx, d_at2Idx;
78 const MMFFVdW *mmffVdWParamsAtom1,
79 const MMFFVdW *mmffVdWParamsAtom2);
83 const MMFFVdW *mmffVdWParamsIAtom,
84 const MMFFVdW *mmffVdWParamsJAtom);
88 const MMFFVdW *mmffVdWParamsIAtom,
89 const MMFFVdW *mmffVdWParamsJAtom);
92 const double wellDepth);
95 double chargeTerm, boost::uint8_t dielModel,
bool is1_4);
RDKIT_FORCEFIELD_EXPORT double calcUnscaledVdWWellDepth(double R_star_ij, const MMFFVdW *mmffVdWParamsIAtom, const MMFFVdW *mmffVdWParamsJAtom)
calculates and returns the unscaled well depth (epsilon) for a MMFF VdW
virtual VdWContrib * copy() const
return a copy
virtual EleContrib * copy() const
return a copy
the electrostatic term for MMFF
RDKIT_FORCEFIELD_EXPORT double calcUnscaledVdWMinimum(MMFFVdWCollection *mmffVdW, const MMFFVdW *mmffVdWParamsAtom1, const MMFFVdW *mmffVdWParamsAtom2)
calculates and returns the unscaled minimum distance (R*ij) for a MMFF VdW
RDKIT_FORCEFIELD_EXPORT double calcEleEnergy(unsigned int idx1, unsigned int idx2, double dist, double chargeTerm, boost::uint8_t dielModel, bool is1_4)
calculates and returns the electrostatic MMFF energy
class to store MMFF parameters for non-bonded Van der Waals
abstract base class for contributions to ForceFields
RDKIT_FORCEFIELD_EXPORT double calcVdWEnergy(const double dist, const double R_star_ij, const double wellDepth)
calculates and returns the Van der Waals MMFF energy
pulls in the core RDKit functionality
#define RDKIT_FORCEFIELD_EXPORT
the van der Waals term for MMFF
RDKIT_FORCEFIELD_EXPORT void scaleVdWParams(double &R_star_ij, double &wellDepth, MMFFVdWCollection *mmffVdW, const MMFFVdW *mmffVdWParamsIAtom, const MMFFVdW *mmffVdWParamsJAtom)
scales the VdW parameters
A class to store forcefields and handle minimization.