CAtomPdb Class Reference

#include <io_datatype.h>

Public Member Functions
	CAtomPdb ()
void	setRadius (const delphi_real fRadiusIn)
void	setCharge (const delphi_real fChargeIn)
void	setPose (const SGrid< delphi_real > gPoseIn)
void	setPose (const delphi_real fX, const delphi_real fY, const delphi_real fZ)
void	setAtInf (const string strAtInfIn)
delphi_real	getRadius () const
delphi_real	getCharge () const
SGrid< delphi_real >	getPose () const
string	getAtInf () const

Detailed Description

class to store atom info read from .pdb file. Notice that values are all defined to be private so that accessing these values have to be via the provided public member functions.

Constructor & Destructor Documentation

CAtomPdb::CAtomPdb ( )

inline

default constructor

Member Function Documentation

string CAtomPdb::getAtInf ( ) const

inline

function to get rest info of this atom

Returns

string containing rest info of this atom

delphi_real CAtomPdb::getCharge ( ) const

inline

function to get charge on this atom

Returns

charge on this atom

SGrid<delphi_real> CAtomPdb::getPose ( ) const

inline

function to get position of this atom

Returns

position of this atom

delphi_real CAtomPdb::getRadius ( ) const

inline

function to get radius of this atom

Returns

radius of this atom

void CAtomPdb::setAtInf ( const string  strAtInfIn )

inline

function to store the rest of line read from .pdb file for this atom

Parameters

strAtInfIn

string of the line containing the rest info in .pdb for this atom

void CAtomPdb::setCharge ( const delphi_real  fChargeIn )

inline

function to set charge of this atom

Parameters

fChargeIn

charge on this atom

void CAtomPdb::setPose ( const SGrid< delphi_real >  gPoseIn )

inline

function to set position of this atom

Parameters

gPoseIn

position of this atom

void CAtomPdb::setPose ( const delphi_real  fX, const delphi_real  fY, const delphi_real  fZ  )

inline

function to set position of this atom

Parameters

fX	x-coordinate of this atom
fY	y-coordinate of this atom
fZ	z-coordinate of this atom

void CAtomPdb::setRadius ( const delphi_real  fRadiusIn )

inline

function to set radius of this atom

Parameters

fRadiusIn

radius of this atom

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

• io_datatype.h