#include <MMFF94VanDerWaalsInteraction.hpp>
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| MMFF94VanDerWaalsInteraction (std::size_t atom1_idx, std::size_t atom2_idx, double atom_pol1, double eff_el_num1, double fact_a1, double fact_g1, HDonorAcceptorType don_acc_type1, double atom_pol2, double eff_el_num2, double fact_a2, double fact_g2, HDonorAcceptorType don_acc_type2, double expo, double fact_b, double beta, double fact_darad, double fact_daeps) |
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std::size_t | getAtom1Index () const |
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std::size_t | getAtom2Index () const |
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double | getEIJ () const |
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double | getRIJ () const |
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double | getRIJPow7 () const |
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◆ HDonorAcceptorType
Enumerator |
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NONE | |
DONOR | |
ACCEPTOR | |
◆ MMFF94VanDerWaalsInteraction()
CDPL::ForceField::MMFF94VanDerWaalsInteraction::MMFF94VanDerWaalsInteraction |
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std::size_t |
atom1_idx, |
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std::size_t |
atom2_idx, |
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double |
atom_pol1, |
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double |
eff_el_num1, |
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double |
fact_a1, |
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double |
fact_g1, |
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HDonorAcceptorType |
don_acc_type1, |
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double |
atom_pol2, |
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double |
eff_el_num2, |
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double |
fact_a2, |
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double |
fact_g2, |
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HDonorAcceptorType |
don_acc_type2, |
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double |
expo, |
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double |
fact_b, |
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double |
beta, |
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double |
fact_darad, |
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double |
fact_daeps |
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) |
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inline |
◆ getAtom1Index()
std::size_t CDPL::ForceField::MMFF94VanDerWaalsInteraction::getAtom1Index |
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const |
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inline |
◆ getAtom2Index()
std::size_t CDPL::ForceField::MMFF94VanDerWaalsInteraction::getAtom2Index |
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const |
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inline |
◆ getEIJ()
double CDPL::ForceField::MMFF94VanDerWaalsInteraction::getEIJ |
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const |
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inline |
◆ getRIJ()
double CDPL::ForceField::MMFF94VanDerWaalsInteraction::getRIJ |
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const |
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inline |
◆ getRIJPow7()
double CDPL::ForceField::MMFF94VanDerWaalsInteraction::getRIJPow7 |
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const |
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inline |
The documentation for this class was generated from the following file: