CDPL::Biomol::ResidueDictionary::Entry Class Reference

A single residue dictionary entry. More...

#include <ResidueDictionary.hpp>

Public Types
typedef std::function< Chem::MolecularGraph::SharedPointer(const std::string &)>	StructureRetrievalFunction
	Generic wrapper for storing a user-defined function that retrieves the residue structure for a given three-letter code. More...

Public Member Functions
	Entry (const std::string &code, const std::string &rep_code, const std::string &rep_by_code, const std::string &parent_code, const std::string &one_letter_code, bool obsolete, const std::string &name, unsigned int type, const StructureRetrievalFunction &struc_ret_func)
	Constructs and initializes an Entry instance with the given data. More...
	Entry ()
	Constructs an empty (default-initialized) Entry instance. More...
const std::string &	getCode () const
	Returns the three-letter code (TLC) of the residue. More...
const std::string &	getReplacedCode () const
	Returns the TLC of the residue this entry replaces. More...
const std::string &	getReplacedByCode () const
	Returns the TLC of the residue that replaces this one. More...
const std::string &	getParentCode () const
	Returns the TLC of the parent residue. More...
const std::string &	getOneLetterCode () const
	Returns the one-letter residue code. More...
bool	isObsolete () const
	Tells whether the residue type described by this entry is obsolete. More...
const std::string &	getName () const
	Returns the full residue name. More...
unsigned int	getType () const
	Returns the residue type (see Biomol::ResidueType). More...
Chem::MolecularGraph::SharedPointer	getStructure () const
	Retrieves the residue structure via the configured structure-retrieval function. More...

Detailed Description

A single residue dictionary entry.

Member Typedef Documentation

StructureRetrievalFunction

typedef std::function<Chem::MolecularGraph::SharedPointer(const std::string&)> CDPL::Biomol::ResidueDictionary::Entry::StructureRetrievalFunction

Generic wrapper for storing a user-defined function that retrieves the residue structure for a given three-letter code.

Constructor & Destructor Documentation

Entry() [1/2]

CDPL::Biomol::ResidueDictionary::Entry::Entry	(	const std::string &	code,
		const std::string &	rep_code,
		const std::string &	rep_by_code,
		const std::string &	parent_code,
		const std::string &	one_letter_code,
		bool	obsolete,
		const std::string &	name,
		unsigned int	type,
		const StructureRetrievalFunction &	struc_ret_func
	)

Constructs and initializes an Entry instance with the given data.

Parameters

code	The three-letter code (TLC) of the residue.
rep_code	The TLC of the residue this entry replaces (or an empty string if it does not replace any other residue).
rep_by_code	The TLC of the residue that replaces this one (or an empty string if it has not been replaced).
parent_code	The TLC of the parent residue (or an empty string if there is no parent).
one_letter_code	The one-letter residue code (or an empty string if not defined).
obsolete	true if the residue type is obsolete, and false otherwise.
name	The full residue name.
type	The residue type (see Biomol::ResidueType).
struc_ret_func	The function used to retrieve the residue structure on demand.

Entry() [2/2]

CDPL::Biomol::ResidueDictionary::Entry::Entry

(

)

Constructs an empty (default-initialized) Entry instance.

Member Function Documentation

getCode()

const std::string& CDPL::Biomol::ResidueDictionary::Entry::getCode

(

)

const

Returns the three-letter code (TLC) of the residue.

Returns

A const reference to the three-letter residue code.

getReplacedCode()

const std::string& CDPL::Biomol::ResidueDictionary::Entry::getReplacedCode

(

)

const

Returns the TLC of the residue this entry replaces.

Returns

A const reference to the replaced-residue code (or an empty string if this entry does not replace any other residue).

getReplacedByCode()

const std::string& CDPL::Biomol::ResidueDictionary::Entry::getReplacedByCode

(

)

const

Returns the TLC of the residue that replaces this one.

Returns

A const reference to the replacing-residue code (or an empty string if this entry has not been replaced).

getParentCode()

const std::string& CDPL::Biomol::ResidueDictionary::Entry::getParentCode

(

)

const

Returns the TLC of the parent residue.

Returns

A const reference to the parent-residue code (or an empty string if there is no parent).

Since

1.2

getOneLetterCode()

const std::string& CDPL::Biomol::ResidueDictionary::Entry::getOneLetterCode

(

)

const

Returns the one-letter residue code.

Returns

A const reference to the one-letter residue code (or an empty string if not defined).

Since

1.2

isObsolete()

bool CDPL::Biomol::ResidueDictionary::Entry::isObsolete

(

)

const

Tells whether the residue type described by this entry is obsolete.

Returns

true if the residue type is obsolete, and false otherwise.

getName()

const std::string& CDPL::Biomol::ResidueDictionary::Entry::getName

(

)

const

Returns the full residue name.

Returns

A const reference to the residue name.

getType()

unsigned int CDPL::Biomol::ResidueDictionary::Entry::getType

(

)

const

Returns the residue type (see Biomol::ResidueType).

Returns

The residue type identifier.

getStructure()

Chem::MolecularGraph::SharedPointer CDPL::Biomol::ResidueDictionary::Entry::getStructure

(

)

const

Retrieves the residue structure via the configured structure-retrieval function.

Returns

A shared pointer to the residue structure (or an empty pointer if no structure could be retrieved).

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

• ResidueDictionary.hpp