CDPL::Chem::DefaultMultiConfMoleculeInputProcessor Class Reference

MultiConfMoleculeInputProcessor. More...

#include <DefaultMultiConfMoleculeInputProcessor.hpp>

Inheritance diagram for CDPL::Chem::DefaultMultiConfMoleculeInputProcessor:

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

Public Member Functions
	DefaultMultiConfMoleculeInputProcessor (bool comp_names=true, unsigned int atom_flags=DEF_ATOM_PROPERTY_FLAGS, unsigned int bond_flags=DEF_BOND_PROPERTY_FLAGS)
bool	init (MolecularGraph &tgt_molgraph) const
	Performs initial tests and necessary setup tasks for a newly read-in potential multi-conformer molecule. More...
bool	isConformation (MolecularGraph &tgt_molgraph, MolecularGraph &conf_molgraph) const
	Checks if conf_molgraph represents a conformation of tgt_molgraph. More...
bool	addConformation (MolecularGraph &tgt_molgraph, MolecularGraph &conf_molgraph) const
	Tries to append a new conformation to the list of previously read-in conformers of tgt_molgraph. More...
Public Member Functions inherited from CDPL::Chem::MultiConfMoleculeInputProcessor
virtual	~MultiConfMoleculeInputProcessor ()
	Virtual destructor. More...

Static Public Attributes
static constexpr unsigned int	DEF_ATOM_PROPERTY_FLAGS
static constexpr unsigned int	DEF_BOND_PROPERTY_FLAGS

Detailed Description

MultiConfMoleculeInputProcessor.

Member Typedef Documentation

SharedPointer

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

Constructor & Destructor Documentation

DefaultMultiConfMoleculeInputProcessor()

CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::DefaultMultiConfMoleculeInputProcessor	(	bool	comp_names = true,
		unsigned int	atom_flags = DEF_ATOM_PROPERTY_FLAGS,
		unsigned int	bond_flags = DEF_BOND_PROPERTY_FLAGS
	)

Member Function Documentation

init()

bool CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::init ( MolecularGraph &  tgt_molgraph ) const

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.

Implements CDPL::Chem::MultiConfMoleculeInputProcessor.

isConformation()

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

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.

Implements CDPL::Chem::MultiConfMoleculeInputProcessor.

addConformation()

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

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.

Implements CDPL::Chem::MultiConfMoleculeInputProcessor.

Member Data Documentation

DEF_ATOM_PROPERTY_FLAGS

constexpr unsigned int CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::DEF_ATOM_PROPERTY_FLAGS

staticconstexpr

Initial value:

=
                AtomPropertyFlag::TYPE | AtomPropertyFlag::ISOTOPE |
                AtomPropertyFlag::FORMAL_CHARGE

DEF_BOND_PROPERTY_FLAGS

constexpr unsigned int CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::DEF_BOND_PROPERTY_FLAGS

staticconstexpr

Initial value:

=
                BondPropertyFlag::ORDER

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

• DefaultMultiConfMoleculeInputProcessor.hpp