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Chemical Data Processing Library C++ API - Version 1.1.1
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29 #ifndef CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTION_HPP
30 #define CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTION_HPP
46 double atom2_chg,
double scale_fact,
double de_const,
double dist_expo):
48 atom2Idx(atom2_idx), atom1Chg(atom1_chg), atom2Chg(atom2_chg),
49 scaleFact(scale_fact), deConst(de_const), distExpo(dist_expo) {}
98 #endif // CDPL_FORCEFIELD_MMFF94ELECTROSTATICINTERACTION_HPP
double getAtom2Charge() const
Definition: MMFF94ElectrostaticInteraction.hpp:66
double getDielectricConstant() const
Definition: MMFF94ElectrostaticInteraction.hpp:76
double getDistanceExponent() const
Definition: MMFF94ElectrostaticInteraction.hpp:81
std::size_t getAtom2Index() const
Definition: MMFF94ElectrostaticInteraction.hpp:56
std::size_t getAtom1Index() const
Definition: MMFF94ElectrostaticInteraction.hpp:51
MMFF94ElectrostaticInteraction(std::size_t atom1_idx, std::size_t atom2_idx, double atom1_chg, double atom2_chg, double scale_fact, double de_const, double dist_expo)
Definition: MMFF94ElectrostaticInteraction.hpp:45
double getScalingFactor() const
Definition: MMFF94ElectrostaticInteraction.hpp:71
The namespace of the Chemical Data Processing Library.
double getAtom1Charge() const
Definition: MMFF94ElectrostaticInteraction.hpp:61
Definition: MMFF94ElectrostaticInteraction.hpp:42