Chemical Data Processing Library C++ API - Version 1.1.1
Public Types | Public Member Functions | Static Public Attributes | List of all members
CDPL::Chem::DefaultMultiConfMoleculeInputProcessor Class Reference

MultiConfMoleculeInputProcessor. More...

#include <DefaultMultiConfMoleculeInputProcessor.hpp>

+ Inheritance diagram for CDPL::Chem::DefaultMultiConfMoleculeInputProcessor:

Public Types

typedef std::shared_ptr< DefaultMultiConfMoleculeInputProcessorSharedPointer
 
- Public Types inherited from CDPL::Chem::MultiConfMoleculeInputProcessor
typedef std::shared_ptr< MultiConfMoleculeInputProcessorSharedPointer
 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

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_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.

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_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.

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_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.

Implements CDPL::Chem::MultiConfMoleculeInputProcessor.

Member Data Documentation

◆ DEF_ATOM_PROPERTY_FLAGS

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

◆ DEF_BOND_PROPERTY_FLAGS

constexpr unsigned int CDPL::Chem::DefaultMultiConfMoleculeInputProcessor::DEF_BOND_PROPERTY_FLAGS
staticconstexpr
Initial value:

The documentation for this class was generated from the following file:
CDPL::Chem::AtomPropertyFlag::FORMAL_CHARGE
const unsigned int FORMAL_CHARGE
Specifies the formal charge of an atom.
Definition: Chem/AtomPropertyFlag.hpp:73
CDPL::Chem::BondPropertyFlag::ORDER
const unsigned int ORDER
Specifies the order of a bond.
Definition: BondPropertyFlag.hpp:63
CDPL::Chem::AtomPropertyFlag::TYPE
const unsigned int TYPE
Specifies the generic type or element of an atom.
Definition: Chem/AtomPropertyFlag.hpp:63
CDPL::Chem::AtomPropertyFlag::ISOTOPE
const unsigned int ISOTOPE
Specifies the isotopic mass of an atom.
Definition: Chem/AtomPropertyFlag.hpp:68