#include <MMFF94VanDerWaalsParameterTable.hpp>
◆ Entry() [1/2]
CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::Entry |
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◆ Entry() [2/2]
◆ getAtomType()
unsigned int CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getAtomType |
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const |
◆ getAtomicPolarizability()
double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getAtomicPolarizability |
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const |
Returns the atomic polarizability parameter.
- Returns
- The atomic polarizability.
◆ getEffectiveElectronNumber()
double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getEffectiveElectronNumber |
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const |
Returns the Slater-Kirkwood effective number of valence electrons parameter.
- Returns
- The Slater-Kirkwood effective number of valence electrons.
◆ getFactorA()
double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getFactorA |
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const |
Returns the scaling factor A parameter.
- Returns
- The scaling factor A.
◆ getFactorG()
double CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getFactorG |
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const |
Returns the scaling factor G parameter.
- Returns
- The scaling factor G
◆ getHDonorAcceptorType()
HDonorAcceptorType CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::getHDonorAcceptorType |
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const |
Returns the H-donor/-acceptor property associated with the numeric MMFF94 atom type.
- Returns
- The H-donor/-acceptor property specifier.
◆ operator bool()
CDPL::ForceField::MMFF94VanDerWaalsParameterTable::Entry::operator bool |
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const |
The documentation for this class was generated from the following file: