CDPL::Chem::DefaultMultiConfMoleculeInputProcessor Class Reference

Default Chem::MultiConfMoleculeInputProcessor implementation that detects multi-conformer input by comparing atom and bond properties (and optionally molecule names) between successive input molecules. More...

#include <DefaultMultiConfMoleculeInputProcessor.hpp>

Inheritance diagram for CDPL::Chem::DefaultMultiConfMoleculeInputProcessor:

Public Types
typedef std::shared_ptr< DefaultMultiConfMoleculeInputProcessor >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated DefaultMultiConfMoleculeInputProcessor instances. More...
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)
	Constructs the processor with the given property-comparison configuration. More...
bool	init (MolecularGraph &tgt_molgraph) const
	Initializes the processor state for tgt_molgraph as the new conformer-collection target. More...
bool	isConformation (MolecularGraph &tgt_molgraph, MolecularGraph &conf_molgraph) const
	Tells whether conf_molgraph is a conformer of the already-accumulated tgt_molgraph. More...
bool	addConformation (MolecularGraph &tgt_molgraph, MolecularGraph &conf_molgraph) const
	Adds the atom-coordinate set of conf_molgraph as a new conformer to 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
	Specifies the default set of atom properties considered when checking conformer compatibility. More...
static constexpr unsigned int	DEF_BOND_PROPERTY_FLAGS
	Specifies the default set of bond properties considered when checking conformer compatibility. More...

Detailed Description

Default Chem::MultiConfMoleculeInputProcessor implementation that detects multi-conformer input by comparing atom and bond properties (and optionally molecule names) between successive input molecules.

Member Typedef Documentation

SharedPointer

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

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

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
	)

Constructs the processor with the given property-comparison configuration.

Parameters

comp_names	If true, the molecule name property must agree between successive conformers.
atom_flags	The bitwise-OR combination of Chem::AtomPropertyFlag values that must agree atom-wise.
bond_flags	The bitwise-OR combination of Chem::BondPropertyFlag values that must agree bond-wise.

Member Function Documentation

init()

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

virtual

Initializes the processor state for tgt_molgraph as the new conformer-collection target.

Parameters

tgt_molgraph

The molecular graph that will accumulate conformers.

Returns

true if the target was successfully initialized, and false otherwise.

Implements CDPL::Chem::MultiConfMoleculeInputProcessor.

isConformation()

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

virtual

Tells whether conf_molgraph is a conformer of the already-accumulated tgt_molgraph.

Parameters

tgt_molgraph	The current conformer-collection target.
conf_molgraph	The candidate conformer molecular graph.

Returns

true if conf_molgraph matches tgt_molgraph under the configured comparison flags, and false otherwise.

Implements CDPL::Chem::MultiConfMoleculeInputProcessor.

addConformation()

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

virtual

Adds the atom-coordinate set of conf_molgraph as a new conformer to tgt_molgraph.

Parameters

tgt_molgraph	The conformer-collection target.
conf_molgraph	The conformer to add.

Returns

true if the conformer was added, and false if the addition failed (e.g. coordinate mismatch).

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

Specifies the default set of atom properties considered when checking conformer compatibility.

DEF_BOND_PROPERTY_FLAGS

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

staticconstexpr

Initial value:

=
                BondPropertyFlag::ORDER

Specifies the default set of bond properties considered when checking conformer compatibility.

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

• DefaultMultiConfMoleculeInputProcessor.hpp