Vatom class

Atom class for interfacing APBS with PDB files. More...

Files
file	vatom.h
	Contains declarations for class Vatom.
Data Structures
struct	sVatom
	Contains public data members for Vatom class/module. More...
Typedefs
typedef sVatom	Vatom
	Declaration of the Vatom class as the Vatom structure.
Functions
double *	Vatom_getPosition (Vatom *thee)
	Get atomic position.
void	Vatom_setRadius (Vatom *thee, double radius)
	Set atomic radius.
double	Vatom_getRadius (Vatom *thee)
	Get atomic position.
void	Vatom_setPartID (Vatom *thee, int partID)
	Set partition ID.
double	Vatom_getPartID (Vatom *thee)
	Get partition ID.
void	Vatom_setAtomID (Vatom *thee, int id)
	Set atom ID.
void	Vatom_setCharge (Vatom *thee, double charge)
	Set atomic charge.
double	Vatom_getCharge (Vatom *thee)
	Get atomic charge.
unsigned long int	Vatom_memChk (Vatom *thee)
	Return the memory used by this structure (and its contents) in bytes.
Vatom *	Vatom_ctor ()
	Constructor for the Vatom class.
int	Vatom_ctor2 (Vatom *thee)
	FORTRAN stub constructor for the Vatom class.
void	Vatom_dtor (Vatom **thee)
	Object destructor.
void	Vatom_dtor2 (Vatom *thee)
	FORTRAN stub object destructor.
void	Vatom_setPosition (Vatom *thee, double position[3])
	Set the atomic position.
void	Vatom_copyTo (Vatom *thee, Vatom *dest)
	Copy information to another atom.
void	Vatom_copyFrom (Vatom *thee, Vatom *src)
	Copy information to another atom.

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Detailed Description

Atom class for interfacing APBS with PDB files.

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Function Documentation

void Vatom_copyFrom (  Vatom *  thee, Vatom *  src )

Copy information to another atom. Author: Nathan Baker Parameters: thee  Destination for atom information src  Source for atom information

void Vatom_copyTo (  Vatom *  thee, Vatom *  dest )

Copy information to another atom. Author: Nathan Baker Parameters: thee  Source for atom information dest  Destination for atom information

Vatom* Vatom_ctor (   )

Constructor for the Vatom class. Author: Nathan Baker Returns: Pointer to newly allocated Vatom object

int Vatom_ctor2 (  Vatom *  thee  )

FORTRAN stub constructor for the Vatom class. Author: Nathan Baker Parameters: thee  Pointer to Vatom allocated memory location Returns: 1 if succesful, 0 otherwise

void Vatom_dtor (  Vatom **  thee  )

Object destructor. Author: Nathan Baker Parameters: thee  Pointer to memory location of object to be destroyed

void Vatom_dtor2 (  Vatom *  thee  )

FORTRAN stub object destructor. Author: Nathan Baker Parameters: thee  Pointer to object to be destroyed

double Vatom_getCharge (  Vatom *  thee  )

Get atomic charge. Author: Nathan Baker Parameters: thee  Vatom object Returns: Atom partial charge (in e)

double Vatom_getPartID (  Vatom *  thee  )

Get partition ID. Author: Nathan Baker Parameters: thee  Vatom object Returns: Partition ID; a negative value means this atom is not assigned to any partition

double* Vatom_getPosition (  Vatom *  thee  )

Get atomic position. Author: Nathan Baker Parameters: thee  Vatom object Returns: Pointer to 3*double array of atomic coordinates (in Å)

double Vatom_getRadius (  Vatom *  thee  )

Get atomic position. Author: Nathan Baker Parameters: thee  Vatom object Returns: Atomic radius (in Å)

unsigned long int Vatom_memChk (  Vatom *  thee  )

Return the memory used by this structure (and its contents) in bytes. Author: Nathan Baker Parameters: thee  Vpmg object Returns: The memory used by this structure and its contents in bytes

void Vatom_setAtomID (  Vatom *  thee, int  id )

Set atom ID. Author: Nathan Baker Parameters: thee  Vatom object id  Unique non-negative number

void Vatom_setCharge (  Vatom *  thee, double  charge )

Set atomic charge. Author: Nathan Baker Parameters: thee  Vatom object charge  Atom partial charge (in e)

void Vatom_setPartID (  Vatom *  thee, int  partID )

Set partition ID. Author: Nathan Baker Parameters: thee  Vatom object partID  Partition ID; a negative value means this atom is not assigned to any partition

void Vatom_setPosition (  Vatom *  thee, double  position[3] )

Set the atomic position. Author: Nathan Baker Parameters: thee  Vatom object to be modified position  Coordinates (in Å)

void Vatom_setRadius (  Vatom *  thee, double  radius )

Set atomic radius. Author: Nathan Baker Parameters: thee  Vatom object radius  Atomic radius (in Å)

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