Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | List of all members
CDPL::Chem::MultiConfMoleculeInputProcessor Class Referenceabstract

MultiConfMoleculeInputProcessor. More...

#include <MultiConfMoleculeInputProcessor.hpp>

+ Inheritance diagram for CDPL::Chem::MultiConfMoleculeInputProcessor:

Public Types

typedef std::shared_ptr< MultiConfMoleculeInputProcessorSharedPointer
 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

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_molgraphThe 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_molgraphThe molecular graph for which to check if conf_molgraph represents a ne conformation.
conf_molgraphA 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_molgraphThe concerned part of target molecule that stores the read-in conformations.
conf_molgraphA 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.


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