CDPL::Chem::MultiConfMoleculeInputProcessor Class Reference

Abstract base for classes that detect and assemble multi-conformer molecules from a stream of successive single-conformer input molecules. 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 instances. More...

Public Member Functions
virtual	~MultiConfMoleculeInputProcessor ()
	Virtual destructor. More...
virtual bool	init (MolecularGraph &tgt_molgraph) const =0
	Performs initial tests and setup tasks for tgt_molgraph as the new conformer collection target. More...
virtual bool	isConformation (MolecularGraph &tgt_molgraph, MolecularGraph &conf_molgraph) const =0
	Tells whether conf_molgraph is a conformer of the conformer collection target tgt_molgraph. More...
virtual bool	addConformation (MolecularGraph &tgt_molgraph, MolecularGraph &conf_molgraph) const =0
	Adds the set of atom 3D coordinates of conf_molgraph as a new conformer to tgt_molgraph. More...

Detailed Description

Abstract base for classes that detect and assemble multi-conformer molecules from a stream of successive single-conformer input molecules.

Member Typedef Documentation

SharedPointer

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

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

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 setup tasks for tgt_molgraph as the new conformer collection target.

Parameters

tgt_molgraph

The molecular graph that will store the read conformers.

Returns

true if tgt_molgraph fulfills all prerequisites and was successfully initialized, and false otherwise.

Implemented in CDPL::Chem::DefaultMultiConfMoleculeInputProcessor.

isConformation()

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

pure virtual

Tells whether conf_molgraph is a conformer of the conformer collection target tgt_molgraph.

Parameters

tgt_molgraph	The conformer collection target.
conf_molgraph	The molecular graph representing the conformer to check.

Returns

true if conf_molgraph could be identified as a conformer of tgt_molgraph, and false otherwise.

Implemented in CDPL::Chem::DefaultMultiConfMoleculeInputProcessor.

addConformation()

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

pure virtual

Adds the set of atom 3D coordinates of conf_molgraph as a new conformer to tgt_molgraph.

Parameters

tgt_molgraph	The conformer collection target.
conf_molgraph	The molecular graph representing the conformer to add.

Returns

true if the conformer was added, and false if the addition failed.

Implemented in CDPL::Chem::DefaultMultiConfMoleculeInputProcessor.

---

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

• MultiConfMoleculeInputProcessor.hpp