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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.

int Vatom_getPartID (Vatom *thee)
 Get partition ID.

void Vatom_setCharge (Vatom *thee, double charge)
 Set atomic charge.

double Vatom_getCharge (Vatom *thee)
 Get atomic charge.

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.


Detailed Description

Atom class for interfacing APBS with PDB files.


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)

int 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)

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_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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