CDPL::Chem::MultiConfMoleculeInputProcessor Class Reference

MultiConfMoleculeInputProcessor. More...

#include <MultiConfMoleculeInputProcessor.hpp>

Inheritance diagram for CDPL::Chem::MultiConfMoleculeInputProcessor:

Public Types
typedef std::shared_ptr< MultiConfMoleculeInputProcessor >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated MultiConfMoleculeInputProcessor implementations. More...

Public Member Functions
virtual	~MultiConfMoleculeInputProcessor ()
	Virtual destructor. More...
virtual bool	init (MolecularGraph &tgt_molgraph) const =0
	Performs initial tests and necessary setup tasks for a newly read-in potential multi-conformer molecule. More...
virtual bool	isConformation (MolecularGraph &tgt_molgraph, MolecularGraph &conf_molgraph) const =0
	Checks if conf_molgraph represents a conformation of tgt_molgraph. More...
virtual bool	addConformation (MolecularGraph &tgt_molgraph, MolecularGraph &conf_molgraph) const =0
	Tries to append a new conformation to the list of previously read-in conformers of tgt_molgraph. More...

Detailed Description

MultiConfMoleculeInputProcessor.

Member Typedef Documentation

SharedPointer

typedef std::shared_ptr<MultiConfMoleculeInputProcessor> CDPL::Chem::MultiConfMoleculeInputProcessor::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated MultiConfMoleculeInputProcessor implementations.

Constructor & Destructor Documentation

~MultiConfMoleculeInputProcessor()

virtual CDPL::Chem::MultiConfMoleculeInputProcessor::~MultiConfMoleculeInputProcessor ( )

inlinevirtual

Virtual destructor.

Destroys the MultiConfMoleculeInputProcessor instance and frees all allocated resources.

Member Function Documentation

init()

virtual bool CDPL::Chem::MultiConfMoleculeInputProcessor::init ( MolecularGraph &  tgt_molgraph ) const

pure virtual

Performs initial tests and necessary setup tasks for a newly read-in potential multi-conformer molecule.

Parameters

tgt_molgraph

The concerned part of the read-in molecule that stores the conformations.

Returns

true if tgt_molgraph is a possible multi-conformer molecule, and false otherwise.

Implemented in CDPL::Chem::DefaultMultiConfMoleculeInputProcessor.

isConformation()

virtual bool CDPL::Chem::MultiConfMoleculeInputProcessor::isConformation ( MolecularGraph &  tgt_molgraph, MolecularGraph &  conf_molgraph  ) const

pure virtual

Checks if conf_molgraph represents a conformation of tgt_molgraph.

Parameters

tgt_molgraph	The molecular graph for which to check if conf_molgraph represents a ne conformation.
conf_molgraph	A molecular graph representing a possible conformation of tgt_molgraph.

Returns

false if conf_molgraph does not represent a conformer of tgt_molgraph, and true otherwise.

Implemented in CDPL::Chem::DefaultMultiConfMoleculeInputProcessor.

addConformation()

virtual bool CDPL::Chem::MultiConfMoleculeInputProcessor::addConformation ( MolecularGraph &  tgt_molgraph, MolecularGraph &  conf_molgraph  ) const

pure virtual

Tries to append a new conformation to the list of previously read-in conformers of tgt_molgraph.

Parameters

tgt_molgraph	The concerned part of target molecule that stores the read-in conformations.
conf_molgraph	A molecular graph storing the conformation to append.

Returns

false if conf_molgraph does not represent a conformer of tgt_molgraph, and true if the new conformation was successfully appended.

Implemented in CDPL::Chem::DefaultMultiConfMoleculeInputProcessor.

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

• MultiConfMoleculeInputProcessor.hpp