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RDKIT_FORCEFIELD_EXPORT double | ForceFields::MMFF::Utils::calcUnscaledVdWMinimum (MMFFVdWCollection *mmffVdW, const MMFFVdW *mmffVdWParamsAtom1, const MMFFVdW *mmffVdWParamsAtom2) |
| calculates and returns the unscaled minimum distance (R*ij) for a MMFF VdW More...
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RDKIT_FORCEFIELD_EXPORT double | ForceFields::MMFF::Utils::calcUnscaledVdWWellDepth (double R_star_ij, const MMFFVdW *mmffVdWParamsIAtom, const MMFFVdW *mmffVdWParamsJAtom) |
| calculates and returns the unscaled well depth (epsilon) for a MMFF VdW More...
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RDKIT_FORCEFIELD_EXPORT void | ForceFields::MMFF::Utils::scaleVdWParams (double &R_star_ij, double &wellDepth, MMFFVdWCollection *mmffVdW, const MMFFVdW *mmffVdWParamsIAtom, const MMFFVdW *mmffVdWParamsJAtom) |
| scales the VdW parameters More...
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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 More...
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RDKIT_FORCEFIELD_EXPORT double | ForceFields::MMFF::Utils::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 More...
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