Chemical Data Processing Library C++ API - Version 1.1.1
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#include <MMFF94TorsionInteractionParameterizer.hpp>
Public Types | |
typedef std::shared_ptr< MMFF94TorsionInteractionParameterizer > | SharedPointer |
Public Member Functions | |
MMFF94TorsionInteractionParameterizer () | |
MMFF94TorsionInteractionParameterizer (const Chem::MolecularGraph &molgraph, MMFF94TorsionInteractionList &ia_list, bool strict) | |
void | setFilterFunction (const InteractionFilterFunction4 &func) |
void | setAtomTypeFunction (const MMFF94NumericAtomTypeFunction &func) |
void | setBondTypeIndexFunction (const MMFF94BondTypeIndexFunction &func) |
void | setAromaticRingSetFunction (const MMFF94RingSetFunction &func) |
void | setTorsionParameterTable (const MMFF94TorsionParameterTable::SharedPointer &table) |
void | setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table) |
void | setParameterAtomTypeMap (const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer &map) |
void | parameterize (const Chem::MolecularGraph &molgraph, MMFF94TorsionInteractionList &ia_list, bool strict) |
typedef std::shared_ptr<MMFF94TorsionInteractionParameterizer> CDPL::ForceField::MMFF94TorsionInteractionParameterizer::SharedPointer |
CDPL::ForceField::MMFF94TorsionInteractionParameterizer::MMFF94TorsionInteractionParameterizer | ( | ) |
CDPL::ForceField::MMFF94TorsionInteractionParameterizer::MMFF94TorsionInteractionParameterizer | ( | const Chem::MolecularGraph & | molgraph, |
MMFF94TorsionInteractionList & | ia_list, | ||
bool | strict | ||
) |
void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setFilterFunction | ( | const InteractionFilterFunction4 & | func | ) |
void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setAtomTypeFunction | ( | const MMFF94NumericAtomTypeFunction & | func | ) |
void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setBondTypeIndexFunction | ( | const MMFF94BondTypeIndexFunction & | func | ) |
void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setAromaticRingSetFunction | ( | const MMFF94RingSetFunction & | func | ) |
void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setTorsionParameterTable | ( | const MMFF94TorsionParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setAtomTypePropertyTable | ( | const MMFF94AtomTypePropertyTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::setParameterAtomTypeMap | ( | const MMFF94PrimaryToParameterAtomTypeMap::SharedPointer & | map | ) |
void CDPL::ForceField::MMFF94TorsionInteractionParameterizer::parameterize | ( | const Chem::MolecularGraph & | molgraph, |
MMFF94TorsionInteractionList & | ia_list, | ||
bool | strict | ||
) |