Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer Class Reference

#include <MMFF94BondStretchingInteractionParameterizer.hpp>

Public Types

typedef std::shared_ptr< MMFF94BondStretchingInteractionParameterizerSharedPointer
 

Public Member Functions

 MMFF94BondStretchingInteractionParameterizer ()
 
 MMFF94BondStretchingInteractionParameterizer (const Chem::MolecularGraph &molgraph, MMFF94BondStretchingInteractionList &ia_list, bool strict)
 
void setFilterFunction (const InteractionFilterFunction2 &func)
 
void setAtomTypeFunction (const MMFF94NumericAtomTypeFunction &func)
 
void setBondTypeIndexFunction (const MMFF94BondTypeIndexFunction &func)
 
void setAromaticRingSetFunction (const MMFF94RingSetFunction &func)
 
void setBondStretchingParameterTable (const MMFF94BondStretchingParameterTable::SharedPointer &table)
 
void setBondStretchingRuleParameterTable (const MMFF94BondStretchingRuleParameterTable::SharedPointer &table)
 
void setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table)
 
void parameterize (const Chem::MolecularGraph &molgraph, MMFF94BondStretchingInteractionList &ia_list, bool strict)
 
void getParameters (const Chem::MolecularGraph &molgraph, const Chem::Bond &bond, unsigned int &bond_type_idx, double &force_const, double &ref_length, bool strict) const
 

Member Typedef Documentation

◆ SharedPointer

Constructor & Destructor Documentation

◆ MMFF94BondStretchingInteractionParameterizer() [1/2]

CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::MMFF94BondStretchingInteractionParameterizer ( )

◆ MMFF94BondStretchingInteractionParameterizer() [2/2]

CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::MMFF94BondStretchingInteractionParameterizer ( const Chem::MolecularGraph molgraph,
MMFF94BondStretchingInteractionList ia_list,
bool  strict 
)

Member Function Documentation

◆ setFilterFunction()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setFilterFunction ( const InteractionFilterFunction2 func)

◆ setAtomTypeFunction()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setAtomTypeFunction ( const MMFF94NumericAtomTypeFunction func)

◆ setBondTypeIndexFunction()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setBondTypeIndexFunction ( const MMFF94BondTypeIndexFunction func)

◆ setAromaticRingSetFunction()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setAromaticRingSetFunction ( const MMFF94RingSetFunction func)

◆ setBondStretchingParameterTable()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setBondStretchingParameterTable ( const MMFF94BondStretchingParameterTable::SharedPointer table)

◆ setBondStretchingRuleParameterTable()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setBondStretchingRuleParameterTable ( const MMFF94BondStretchingRuleParameterTable::SharedPointer table)

◆ setAtomTypePropertyTable()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::setAtomTypePropertyTable ( const MMFF94AtomTypePropertyTable::SharedPointer table)

◆ parameterize()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::parameterize ( const Chem::MolecularGraph molgraph,
MMFF94BondStretchingInteractionList ia_list,
bool  strict 
)

◆ getParameters()

void CDPL::ForceField::MMFF94BondStretchingInteractionParameterizer::getParameters ( const Chem::MolecularGraph molgraph,
const Chem::Bond bond,
unsigned int &  bond_type_idx,
double force_const,
double ref_length,
bool  strict 
) const

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