Chemical Data Processing Library C++ API - Version 1.1.1
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#include <MMFF94VanDerWaalsInteractionParameterizer.hpp>
Public Types | |
typedef std::shared_ptr< MMFF94VanDerWaalsInteractionParameterizer > | SharedPointer |
Public Member Functions | |
MMFF94VanDerWaalsInteractionParameterizer () | |
MMFF94VanDerWaalsInteractionParameterizer (const Chem::MolecularGraph &molgraph, MMFF94VanDerWaalsInteractionList &ia_list, bool strict) | |
void | setFilterFunction (const InteractionFilterFunction2 &func) |
void | setAtomTypeFunction (const MMFF94NumericAtomTypeFunction &func) |
void | setTopologicalDistanceFunction (const TopologicalAtomDistanceFunction &func) |
void | setVanDerWaalsParameterTable (const MMFF94VanDerWaalsParameterTable::SharedPointer &table) |
void | parameterize (const Chem::MolecularGraph &molgraph, MMFF94VanDerWaalsInteractionList &ia_list, bool strict) |
typedef std::shared_ptr<MMFF94VanDerWaalsInteractionParameterizer> CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::SharedPointer |
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::MMFF94VanDerWaalsInteractionParameterizer | ( | ) |
CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::MMFF94VanDerWaalsInteractionParameterizer | ( | const Chem::MolecularGraph & | molgraph, |
MMFF94VanDerWaalsInteractionList & | ia_list, | ||
bool | strict | ||
) |
void CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setFilterFunction | ( | const InteractionFilterFunction2 & | func | ) |
void CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setAtomTypeFunction | ( | const MMFF94NumericAtomTypeFunction & | func | ) |
void CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setTopologicalDistanceFunction | ( | const TopologicalAtomDistanceFunction & | func | ) |
void CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::setVanDerWaalsParameterTable | ( | const MMFF94VanDerWaalsParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94VanDerWaalsInteractionParameterizer::parameterize | ( | const Chem::MolecularGraph & | molgraph, |
MMFF94VanDerWaalsInteractionList & | ia_list, | ||
bool | strict | ||
) |