Chemical Data Processing Library C++ API - Version 1.1.1
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#include <MMFF94StretchBendInteractionParameterizer.hpp>
Public Types | |
typedef std::shared_ptr< MMFF94StretchBendInteractionParameterizer > | SharedPointer |
Public Member Functions | |
MMFF94StretchBendInteractionParameterizer () | |
MMFF94StretchBendInteractionParameterizer (const Chem::MolecularGraph &molgraph, const MMFF94BondStretchingInteractionList &bs_ia_list, const MMFF94AngleBendingInteractionList &ab_ia_list, MMFF94StretchBendInteractionList &ia_list, bool strict) | |
void | setFilterFunction (const InteractionFilterFunction3 &func) |
void | setAtomTypeFunction (const MMFF94NumericAtomTypeFunction &func) |
void | setStretchBendParameterTable (const MMFF94StretchBendParameterTable::SharedPointer &table) |
void | setDefaultStretchBendParameterTable (const MMFF94DefaultStretchBendParameterTable::SharedPointer &table) |
void | setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table) |
void | parameterize (const Chem::MolecularGraph &molgraph, const MMFF94BondStretchingInteractionList &bs_ia_list, const MMFF94AngleBendingInteractionList &ab_ia_list, MMFF94StretchBendInteractionList &ia_list, bool strict) |
typedef std::shared_ptr<MMFF94StretchBendInteractionParameterizer> CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::SharedPointer |
CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::MMFF94StretchBendInteractionParameterizer | ( | ) |
CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::MMFF94StretchBendInteractionParameterizer | ( | const Chem::MolecularGraph & | molgraph, |
const MMFF94BondStretchingInteractionList & | bs_ia_list, | ||
const MMFF94AngleBendingInteractionList & | ab_ia_list, | ||
MMFF94StretchBendInteractionList & | ia_list, | ||
bool | strict | ||
) |
void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::setFilterFunction | ( | const InteractionFilterFunction3 & | func | ) |
void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::setAtomTypeFunction | ( | const MMFF94NumericAtomTypeFunction & | func | ) |
void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::setStretchBendParameterTable | ( | const MMFF94StretchBendParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::setDefaultStretchBendParameterTable | ( | const MMFF94DefaultStretchBendParameterTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::setAtomTypePropertyTable | ( | const MMFF94AtomTypePropertyTable::SharedPointer & | table | ) |
void CDPL::ForceField::MMFF94StretchBendInteractionParameterizer::parameterize | ( | const Chem::MolecularGraph & | molgraph, |
const MMFF94BondStretchingInteractionList & | bs_ia_list, | ||
const MMFF94AngleBendingInteractionList & | ab_ia_list, | ||
MMFF94StretchBendInteractionList & | ia_list, | ||
bool | strict | ||
) |