PResidueShell Class Reference

#include <PResidueShell.h>

List of all members.

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Detailed Description

Encapsulates information common to all residues. PResidueShell contains methods and data to store and access the blocks and block connections within a particular residue.

Public Member Functions
	PResidueShell (const string &name, const string &headBlockId, const string &headBlockName, const string &tailBlockId, const string &tailBlockName, const string &startAtomID)
	PResidueShell (const string &name, const string &coreBlockId, const string &coreBlockName, const string &startAtomID)
void	addBlock (const string &id, const string &name)
void	addBlockConnection (const string &idDefined, const string &idToDefine)
string	getStartAtomID () const
string	getName () const
string	getHeadId () const
string	getTailId () const
string	getHeadBlockShell () const
string	getTailBlockShell ()
vector< StringPair > *	getBlockBonds ()
StringMap *	getBlocks ()

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Constructor & Destructor Documentation

PResidueShell::PResidueShell	(	const string &	name,
		const string &	headBlockId,
		const string &	headBlockName,
		const string &	tailBlockId,
		const string &	tailBlockName,
		const string &	startAtomID
	)

Constructs a new PResidueShell with the specified name, head block, tail block, and ID of the atom where graph traversals are to begin. Use this constructor when the head and tail blocks are not the same.

PResidueShell::PResidueShell	(	const string &	name,
		const string &	coreBlockId,
		const string &	coreBlockName,
		const string &	startAtomID
	)

Constructs a new PResidueShell with the specified name, core block and ID of the atom where graph traversals are to begin. Use this constructor when the head and tail blocks are the same.

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Member Function Documentation

void PResidueShell::addBlock	(	const string &	id,
		const string &	name
	)

Adds the specified block to the residue.

void PResidueShell::addBlockConnection	(	const string &	idDefined,
		const string &	idToDefine
	)

Adds the specified block connection to the residue, indicating the block already defined to the block being defined.

string PResidueShell::getStartAtomID

(

)

const [inline]

Returns the ID of the atom in this residue where graph traversals (of atoms and their bonds) are to begin.

string PResidueShell::getName

(

)

const [inline]

Returns the name of this residue.

string PResidueShell::getHeadId

(

)

const [inline]

Returns the ID of the head block in this residue.

string PResidueShell::getTailId

(

)

const [inline]

Returns the ID of the tail block in this residue.

string PResidueShell::getHeadBlockShell

(

)

const [inline]

Returns the name of the head block in this residue.

string PResidueShell::getTailBlockShell

(

)

[inline]

Returns the name of the tail block in this residue.

vector<StringPair>* PResidueShell::getBlockBonds

(

)

[inline]

Returns a pointer to a vector of all the inter-block bonds in this residue.

StringMap* PResidueShell::getBlocks

(

)

[inline]

Returns a pointer to the map of block ID -> block names for this residue.

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

• src/core/PResidueShell.h
• src/core/PResidue.cc

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