Nonbonded.h File Reference

#include <RDGeneral/export.h>
#include <ForceField/Contrib.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h>

Go to the source code of this file.

Classes
class	ForceFields::MMFF::NonbondedContrib
	combined vdW and charge terms for MMFF More...
class	ForceFields::MMFF::VdWContrib
	the van der Waals term for MMFF More...
class	ForceFields::MMFF::EleContrib
	the electrostatic term for MMFF More...

Namespaces
namespace	ForceFields
namespace	ForceFields::MMFF
namespace	ForceFields::MMFF::Utils

Functions
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcUnscaledVdWMinimum (const MMFFVdWCollection *mmffVdW, const MMFFVdW *mmffVdWParamsAtom1, const MMFFVdW *mmffVdWParamsAtom2)
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcUnscaledVdWWellDepth (double R_star_ij, const MMFFVdW *mmffVdWParamsIAtom, const MMFFVdW *mmffVdWParamsJAtom)
RDKIT_FORCEFIELD_EXPORT void	ForceFields::MMFF::Utils::scaleVdWParams (double &R_star_ij, double &wellDepth, const MMFFVdWCollection *mmffVdW, const MMFFVdW *mmffVdWParamsIAtom, const MMFFVdW *mmffVdWParamsJAtom)
	scales the VdW parameters
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcVdWEnergy (const double dist, const double R_star_ij, const double wellDepth)
	calculates and returns the Van der Waals MMFF energy
RDKIT_FORCEFIELD_EXPORT double	ForceFields::MMFF::Utils::calcEleEnergy (unsigned int idx1, unsigned int idx2, double dist, double chargeTerm, std::uint8_t dielModel, bool is1_4)
	calculates and returns the electrostatic MMFF energy