Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | Static Public Attributes | List of all members
CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer Class Reference

#include <MMFF94ElectrostaticInteractionParameterizer.hpp>

Public Types

typedef std::shared_ptr< MMFF94ElectrostaticInteractionParameterizerSharedPointer
 

Public Member Functions

 MMFF94ElectrostaticInteractionParameterizer ()
 
 MMFF94ElectrostaticInteractionParameterizer (const Chem::MolecularGraph &molgraph, MMFF94ElectrostaticInteractionList &ia_list, bool strict)
 
void setFilterFunction (const InteractionFilterFunction2 &func)
 
void setAtomChargeFunction (const MMFF94AtomChargeFunction &func)
 
void setTopologicalDistanceFunction (const TopologicalAtomDistanceFunction &func)
 
void setDielectricConstant (double de_const)
 
void setDistanceExponent (double dist_expo)
 
void parameterize (const Chem::MolecularGraph &molgraph, MMFF94ElectrostaticInteractionList &ia_list, bool strict)
 

Static Public Attributes

static constexpr double DEF_DISTANCE_EXPONENT = 1.0
 
static constexpr double DEF_DIELECTRIC_CONSTANT = 1.0
 
static constexpr double DIELECTRIC_CONSTANT_WATER = 80.0
 

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ MMFF94ElectrostaticInteractionParameterizer() [1/2]

CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::MMFF94ElectrostaticInteractionParameterizer ( )

◆ MMFF94ElectrostaticInteractionParameterizer() [2/2]

CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::MMFF94ElectrostaticInteractionParameterizer ( const Chem::MolecularGraph molgraph,
MMFF94ElectrostaticInteractionList ia_list,
bool  strict 
)

Member Function Documentation

◆ setFilterFunction()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setFilterFunction ( const InteractionFilterFunction2 func)

◆ setAtomChargeFunction()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setAtomChargeFunction ( const MMFF94AtomChargeFunction func)

◆ setTopologicalDistanceFunction()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setTopologicalDistanceFunction ( const TopologicalAtomDistanceFunction func)

◆ setDielectricConstant()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setDielectricConstant ( double  de_const)

◆ setDistanceExponent()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::setDistanceExponent ( double  dist_expo)

◆ parameterize()

void CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::parameterize ( const Chem::MolecularGraph molgraph,
MMFF94ElectrostaticInteractionList ia_list,
bool  strict 
)

Member Data Documentation

◆ DEF_DISTANCE_EXPONENT

constexpr double CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::DEF_DISTANCE_EXPONENT = 1.0
staticconstexpr

◆ DEF_DIELECTRIC_CONSTANT

constexpr double CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::DEF_DIELECTRIC_CONSTANT = 1.0
staticconstexpr

◆ DIELECTRIC_CONSTANT_WATER

constexpr double CDPL::ForceField::MMFF94ElectrostaticInteractionParameterizer::DIELECTRIC_CONSTANT_WATER = 80.0
staticconstexpr

The documentation for this class was generated from the following file: