CDPL::ForceField::MMFF94AtomTyper Class Reference

#include <MMFF94AtomTyper.hpp>

Public Types
typedef std::shared_ptr< MMFF94AtomTyper >	SharedPointer

Public Member Functions
	MMFF94AtomTyper ()
	MMFF94AtomTyper (const Chem::MolecularGraph &molgraph, Util::SArray &sym_types, Util::UIArray &num_types, bool strict)
void	setSymbolicAtomTypePatternTable (const MMFF94SymbolicAtomTypePatternTable::SharedPointer &table)
void	setAromaticAtomTypeDefinitionTable (const MMFF94AromaticAtomTypeDefinitionTable::SharedPointer &table)
void	setHeavyToHydrogenAtomTypeMap (const MMFF94HeavyToHydrogenAtomTypeMap::SharedPointer &map)
void	setSymbolicToNumericAtomTypeMap (const MMFF94SymbolicToNumericAtomTypeMap::SharedPointer &map)
void	setAtomTypePropertyTable (const MMFF94AtomTypePropertyTable::SharedPointer &table)
void	setAromaticRingSetFunction (const MMFF94RingSetFunction &func)
void	perceiveTypes (const Chem::MolecularGraph &molgraph, Util::SArray &sym_types, Util::UIArray &num_types, bool strict)

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<MMFF94AtomTyper> CDPL::ForceField::MMFF94AtomTyper::SharedPointer

Constructor & Destructor Documentation

MMFF94AtomTyper() [1/2]

CDPL::ForceField::MMFF94AtomTyper::MMFF94AtomTyper

(

)

MMFF94AtomTyper() [2/2]

CDPL::ForceField::MMFF94AtomTyper::MMFF94AtomTyper	(	const Chem::MolecularGraph &	molgraph,
		Util::SArray &	sym_types,
		Util::UIArray &	num_types,
		bool	strict
	)

Member Function Documentation

setSymbolicAtomTypePatternTable()

void CDPL::ForceField::MMFF94AtomTyper::setSymbolicAtomTypePatternTable

(

const MMFF94SymbolicAtomTypePatternTable::SharedPointer &

table

)

setAromaticAtomTypeDefinitionTable()

void CDPL::ForceField::MMFF94AtomTyper::setAromaticAtomTypeDefinitionTable

(

const MMFF94AromaticAtomTypeDefinitionTable::SharedPointer &

table

)

setHeavyToHydrogenAtomTypeMap()

void CDPL::ForceField::MMFF94AtomTyper::setHeavyToHydrogenAtomTypeMap

(

const MMFF94HeavyToHydrogenAtomTypeMap::SharedPointer &

map

)

setSymbolicToNumericAtomTypeMap()

void CDPL::ForceField::MMFF94AtomTyper::setSymbolicToNumericAtomTypeMap

(

const MMFF94SymbolicToNumericAtomTypeMap::SharedPointer &

map

)

setAtomTypePropertyTable()

void CDPL::ForceField::MMFF94AtomTyper::setAtomTypePropertyTable

(

const MMFF94AtomTypePropertyTable::SharedPointer &

table

)

setAromaticRingSetFunction()

void CDPL::ForceField::MMFF94AtomTyper::setAromaticRingSetFunction

(

const MMFF94RingSetFunction &

func

)

perceiveTypes()

void CDPL::ForceField::MMFF94AtomTyper::perceiveTypes	(	const Chem::MolecularGraph &	molgraph,
		Util::SArray &	sym_types,
		Util::UIArray &	num_types,
		bool	strict
	)

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

• MMFF94AtomTyper.hpp