Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::ForceField::MMFF94InteractionParameterizer Class Reference

#include <MMFF94InteractionParameterizer.hpp>

Public Types

typedef std::shared_ptr< MMFF94InteractionParameterizer > SharedPointer
 

Public Member Functions

 MMFF94InteractionParameterizer (unsigned int param_set=MMFF94ParameterSet::STATIC)
 
 MMFF94InteractionParameterizer (const MMFF94InteractionParameterizer &parameterizer)
 
void setBondStretchingFilterFunction (const InteractionFilterFunction2 &func)
 
void setAngleBendingFilterFunction (const InteractionFilterFunction3 &func)
 
void setStretchBendFilterFunction (const InteractionFilterFunction3 &func)
 
void setOutOfPlaneBendingFilterFunction (const InteractionFilterFunction4 &func)
 
void setTorsionFilterFunction (const InteractionFilterFunction4 &func)
 
void setElectrostaticFilterFunction (const InteractionFilterFunction2 &func)
 
void setVanDerWaalsFilterFunction (const InteractionFilterFunction2 &func)
 
void clearFilterFunctions ()
 
void setSymbolicAtomTypePatternTable (const MMFF94SymbolicAtomTypePatternTable::SharedPointer &table)
 
void setHeavyToHydrogenAtomTypeMap (const MMFF94HeavyToHydrogenAtomTypeMap::SharedPointer &map)
 
void setSymbolicToNumericAtomTypeMap (const MMFF94SymbolicToNumericAtomTypeMap::SharedPointer &map)
 
void setAromaticAtomTypeDefinitionTable (const MMFF94AromaticAtomTypeDefinitionTable::SharedPointer &table)
 
void setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table)
 
void setFormalAtomChargeDefinitionTable (const MMFF94FormalAtomChargeDefinitionTable::SharedPointer &table)
 
void setBondChargeIncrementTable (const MMFF94BondChargeIncrementTable::SharedPointer &table)
 
void setPartialBondChargeIncrementTable (const MMFF94PartialBondChargeIncrementTable::SharedPointer &table)
 
void setPrimaryToParameterAtomTypeMap (const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer &map)
 
void setAngleBendingParameterTable (const MMFF94AngleBendingParameterTable::SharedPointer &table)
 
void setBondStretchingParameterTable (const MMFF94BondStretchingParameterTable::SharedPointer &table)
 
void setBondStretchingRuleParameterTable (const MMFF94BondStretchingRuleParameterTable::SharedPointer &table)
 
void setStretchBendParameterTable (const MMFF94StretchBendParameterTable::SharedPointer &table)
 
void setDefaultStretchBendParameterTable (const MMFF94DefaultStretchBendParameterTable::SharedPointer &table)
 
void setOutOfPlaneBendingParameterTable (const MMFF94OutOfPlaneBendingParameterTable::SharedPointer &table)
 
void setTorsionParameterTable (const MMFF94TorsionParameterTable::SharedPointer &table)
 
void setVanDerWaalsParameterTable (const MMFF94VanDerWaalsParameterTable::SharedPointer &table)
 
void setDielectricConstant (double de_const)
 
void setDistanceExponent (double dist_expo)
 
void setParameterSet (unsigned int param_set)
 
MMFF94InteractionParameterizer & operator= (const MMFF94InteractionParameterizer &parameterizer)
 
void parameterize (const Chem::MolecularGraph &molgraph, MMFF94InteractionData &ia_data, unsigned int ia_types=InteractionType::ALL, bool strict=true)
 

Member Typedef Documentation

◆ SharedPointer

typedef std::shared_ptr<MMFF94InteractionParameterizer> CDPL::ForceField::MMFF94InteractionParameterizer::SharedPointer

Constructor & Destructor Documentation

◆ MMFF94InteractionParameterizer() [1/2]

CDPL::ForceField::MMFF94InteractionParameterizer::MMFF94InteractionParameterizer ( unsigned int  param_set = MMFF94ParameterSet::STATIC)

◆ MMFF94InteractionParameterizer() [2/2]

CDPL::ForceField::MMFF94InteractionParameterizer::MMFF94InteractionParameterizer ( const MMFF94InteractionParameterizer &  parameterizer)

Member Function Documentation

◆ setBondStretchingFilterFunction()

void CDPL::ForceField::MMFF94InteractionParameterizer::setBondStretchingFilterFunction ( const InteractionFilterFunction2 &  func)

◆ setAngleBendingFilterFunction()

void CDPL::ForceField::MMFF94InteractionParameterizer::setAngleBendingFilterFunction ( const InteractionFilterFunction3 &  func)

◆ setStretchBendFilterFunction()

void CDPL::ForceField::MMFF94InteractionParameterizer::setStretchBendFilterFunction ( const InteractionFilterFunction3 &  func)

◆ setOutOfPlaneBendingFilterFunction()

void CDPL::ForceField::MMFF94InteractionParameterizer::setOutOfPlaneBendingFilterFunction ( const InteractionFilterFunction4 &  func)

◆ setTorsionFilterFunction()

void CDPL::ForceField::MMFF94InteractionParameterizer::setTorsionFilterFunction ( const InteractionFilterFunction4 &  func)

◆ setElectrostaticFilterFunction()

void CDPL::ForceField::MMFF94InteractionParameterizer::setElectrostaticFilterFunction ( const InteractionFilterFunction2 &  func)

◆ setVanDerWaalsFilterFunction()

void CDPL::ForceField::MMFF94InteractionParameterizer::setVanDerWaalsFilterFunction ( const InteractionFilterFunction2 &  func)

◆ clearFilterFunctions()

void CDPL::ForceField::MMFF94InteractionParameterizer::clearFilterFunctions ( )

◆ setSymbolicAtomTypePatternTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setSymbolicAtomTypePatternTable ( const MMFF94SymbolicAtomTypePatternTable::SharedPointer &  table)

◆ setHeavyToHydrogenAtomTypeMap()

void CDPL::ForceField::MMFF94InteractionParameterizer::setHeavyToHydrogenAtomTypeMap ( const MMFF94HeavyToHydrogenAtomTypeMap::SharedPointer &  map)

◆ setSymbolicToNumericAtomTypeMap()

void CDPL::ForceField::MMFF94InteractionParameterizer::setSymbolicToNumericAtomTypeMap ( const MMFF94SymbolicToNumericAtomTypeMap::SharedPointer &  map)

◆ setAromaticAtomTypeDefinitionTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setAromaticAtomTypeDefinitionTable ( const MMFF94AromaticAtomTypeDefinitionTable::SharedPointer &  table)

◆ setAtomTypePropertyTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setAtomTypePropertyTable ( const MMFF94AtomTypePropertyTable::SharedPointer &  table)

◆ setFormalAtomChargeDefinitionTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setFormalAtomChargeDefinitionTable ( const MMFF94FormalAtomChargeDefinitionTable::SharedPointer &  table)

◆ setBondChargeIncrementTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setBondChargeIncrementTable ( const MMFF94BondChargeIncrementTable::SharedPointer &  table)

◆ setPartialBondChargeIncrementTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setPartialBondChargeIncrementTable ( const MMFF94PartialBondChargeIncrementTable::SharedPointer &  table)

◆ setPrimaryToParameterAtomTypeMap()

void CDPL::ForceField::MMFF94InteractionParameterizer::setPrimaryToParameterAtomTypeMap ( const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer &  map)

◆ setAngleBendingParameterTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setAngleBendingParameterTable ( const MMFF94AngleBendingParameterTable::SharedPointer &  table)

◆ setBondStretchingParameterTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setBondStretchingParameterTable ( const MMFF94BondStretchingParameterTable::SharedPointer &  table)

◆ setBondStretchingRuleParameterTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setBondStretchingRuleParameterTable ( const MMFF94BondStretchingRuleParameterTable::SharedPointer &  table)

◆ setStretchBendParameterTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setStretchBendParameterTable ( const MMFF94StretchBendParameterTable::SharedPointer &  table)

◆ setDefaultStretchBendParameterTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setDefaultStretchBendParameterTable ( const MMFF94DefaultStretchBendParameterTable::SharedPointer &  table)

◆ setOutOfPlaneBendingParameterTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setOutOfPlaneBendingParameterTable ( const MMFF94OutOfPlaneBendingParameterTable::SharedPointer &  table)

◆ setTorsionParameterTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setTorsionParameterTable ( const MMFF94TorsionParameterTable::SharedPointer &  table)

◆ setVanDerWaalsParameterTable()

void CDPL::ForceField::MMFF94InteractionParameterizer::setVanDerWaalsParameterTable ( const MMFF94VanDerWaalsParameterTable::SharedPointer &  table)

◆ setDielectricConstant()

void CDPL::ForceField::MMFF94InteractionParameterizer::setDielectricConstant ( double  de_const)

◆ setDistanceExponent()

void CDPL::ForceField::MMFF94InteractionParameterizer::setDistanceExponent ( double  dist_expo)

◆ setParameterSet()

void CDPL::ForceField::MMFF94InteractionParameterizer::setParameterSet ( unsigned int  param_set)

◆ operator=()

MMFF94InteractionParameterizer& CDPL::ForceField::MMFF94InteractionParameterizer::operator= ( const MMFF94InteractionParameterizer &  parameterizer)

◆ parameterize()

void CDPL::ForceField::MMFF94InteractionParameterizer::parameterize ( const Chem::MolecularGraph &  molgraph,
MMFF94InteractionData &  ia_data,
unsigned int  ia_types = InteractionType::ALL,
bool  strict = true 
)
The documentation for this class was generated from the following file:
Generated by doxygen 1.8.20