Residue Class Reference

This class is a datastructure to represent residues in proteins. More...

#include <Residue.h>

List of all members.

Public Member Functions
	Residue ()
unsigned int	getNrStates ()
bool	isTitGroup ()
void	setResidueName (string _resName)
string	getResidueName ()
void	setResidueNumber (int _resNumber)
int	getResidueNumber ()
void	setAtomList (vector< Atom > &_atomList)
vector< Atom > &	getAtomList ()
void	setChainID (char _chainID)
string	getIdentifier ()
void	setTCycle (tCycle &_cycle)
bool	haveCycle ()
tCycle	getTCycle ()
void	setBorn (float bornEner, unsigned int cycleNr, unsigned int stateNr)
float	getBorn (unsigned int cycleNr, unsigned int stateNr)
void	setBack (float backEner, unsigned int cycleNr, unsigned int stateNr)
float	getBack (unsigned int cycleNr, unsigned int stateNr)
void	print ()
Private Attributes
string	resName
int	resNumber
char	chainID
vector< Atom >	atomList
tCycle	cycle
bool	hasCycle
float	born [2][3]
float	back [2][3]

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Detailed Description

This class is a datastructure to represent residues in proteins.

Residues in proteins may be titratable groups and have different states, have a residue name, chain ID, an atom list, are assigned to one of both titratable group approaches to compute pKA values and hold born or back energy terms.

Author:

Ilkay Sakalli

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Constructor & Destructor Documentation

Residue::Residue

(

)

[inline]

---

Member Function Documentation

vector<Atom>& Residue::getAtomList

(

)

[inline]

float Residue::getBack	(	unsigned int	cycleNr,
		unsigned int	stateNr
	)		[inline]

float Residue::getBorn	(	unsigned int	cycleNr,
		unsigned int	stateNr
	)		[inline]

string Residue::getIdentifier

(

)

[inline]

unsigned int Residue::getNrStates

(

)

[inline]

string Residue::getResidueName

(

)

[inline]

int Residue::getResidueNumber

(

)

[inline]

tCycle Residue::getTCycle

(

)

[inline]

bool Residue::haveCycle

(

)

[inline]

bool Residue::isTitGroup

(

)

[inline]

void Residue::print

(

)

[inline]

void Residue::setAtomList

(

vector< Atom > &

_atomList

)

[inline]

void Residue::setBack	(	float	backEner,
		unsigned int	cycleNr,
		unsigned int	stateNr
	)		[inline]

void Residue::setBorn	(	float	bornEner,
		unsigned int	cycleNr,
		unsigned int	stateNr
	)		[inline]

void Residue::setChainID

(

char

_chainID

)

[inline]

void Residue::setResidueName

(

string

_resName

)

[inline]

void Residue::setResidueNumber

(

int

_resNumber

)

[inline]

void Residue::setTCycle

(

tCycle &

_cycle

)

[inline]

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Member Data Documentation

vector<Atom> Residue::atomList [private]

float Residue::back[2][3] [private]

float Residue::born[2][3] [private]

char Residue::chainID [private]

tCycle Residue::cycle [private]

bool Residue::hasCycle [private]

string Residue::resName [private]

int Residue::resNumber [private]

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

• Residue.h