Vclist class

Atom cell list. More...

Files
file	vclist.h
	Contains declarations for class Vclist.
Data Structures
struct	sVclist
	Atom cell list. More...
struct	sVclistCell
	Atom cell list cell. More...
Typedefs
typedef sVclistCell	VclistCell
	Declaration of the VclistCell class as the VclistCell structure.
typedef sVclist	Vclist
	Declaration of the Vclist class as the Vclist structure.
typedef enum eVclist_DomainMode	Vclist_DomainMode
	Declaration of Vclist_DomainMode enumeration type.
Enumerations
enum	eVclist_DomainMode {   CLIST_AUTO_DOMAIN,   CLIST_MANUAL_DOMAIN }
	Atom cell list domain setup mode. More...
Functions
unsigned long int	Vclist_memChk (Vclist *thee)
	Get number of bytes in this object and its members.
double	Vclist_maxRadius (Vclist *thee)
	Get the max probe radius value (in A) the cell list was constructed with.
Vclist *	Vclist_ctor (Valist *alist, double max_radius, int npts[VAPBS_DIM], Vclist_DomainMode mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM])
	Construct the cell list object.
int	Vclist_ctor2 (Vclist *thee, Valist *alist, double max_radius, int npts[VAPBS_DIM], Vclist_DomainMode mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM])
	FORTRAN stub to construct the cell list object.
void	Vclist_dtor (Vclist **thee)
	Destroy object.
void	Vclist_dtor2 (Vclist *thee)
	FORTRAN stub to destroy object.
VclistCell *	Vclist_getCell (Vclist *thee, double position[VAPBS_DIM])
	Return cell corresponding to specified position or return VNULL.
VclistCell *	VclistCell_ctor (int natoms)
	Allocate and construct a cell list cell object.
int	VclistCell_ctor2 (VclistCell *thee, int natoms)
	Construct a cell list object.
void	VclistCell_dtor (VclistCell **thee)
	Destroy object.
void	VclistCell_dtor2 (VclistCell *thee)
	FORTRAN stub to destroy object.

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Detailed Description

Atom cell list.

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Enumeration Type Documentation

enum eVclist_DomainMode

Atom cell list domain setup mode. Author: Nathan Baker Enumeration values: CLIST_AUTO_DOMAIN  Setup the cell list domain automatically to encompass the entire molecule CLIST_MANUAL_DOMAIN  Specify the cell list domain manually through the constructor

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Function Documentation

Vclist* Vclist_ctor (  Valist *  alist, double  max_radius, int  npts[VAPBS_DIM], Vclist_DomainMode  mode, double  lower_corner[VAPBS_DIM], double  upper_corner[VAPBS_DIM] )

Construct the cell list object. Author: Nathan Baker Returns: Newly allocated Vclist object Parameters: max_radius  Molecule for cell list queries npts  Max probe radius (Å) to be queried mode  Number of in hash table points in each direction lower_corner  Mode to construct table upper_corner  Hash table lower corner for manual construction (see mode variable); ignored otherwise Hash table upper corner for manual construction (see mode variable); ignored otherwise

int Vclist_ctor2 (  Vclist *  thee, Valist *  alist, double  max_radius, int  npts[VAPBS_DIM], Vclist_DomainMode  mode, double  lower_corner[VAPBS_DIM], double  upper_corner[VAPBS_DIM] )

FORTRAN stub to construct the cell list object. Author: Nathan Baker Returns: 1 if successful, 0 otherwise Parameters: alist  Memory for Vclist objet max_radius  Molecule for cell list queries npts  Max probe radius (Å) to be queried mode  Number of in hash table points in each direction lower_corner  Mode to construct table upper_corner  Hash table lower corner for manual construction (see mode variable); ignored otherwise Hash table upper corner for manual construction (see mode variable); ignored otherwise

void Vclist_dtor (  Vclist **  thee  )

Destroy object. Author: Nathan Baker Parameters: thee  Pointer to memory location of object

void Vclist_dtor2 (  Vclist *  thee  )

FORTRAN stub to destroy object. Author: Nathan Baker Parameters: thee  Pointer to object

VclistCell* Vclist_getCell (  Vclist *  thee, double  position[VAPBS_DIM] )

Return cell corresponding to specified position or return VNULL. Author: Nathan Baker Returns: Pointer to VclistCell object or VNULL if no cell available (away from molecule). Parameters: position  Pointer to Vclist cell list Position to evaluate

double Vclist_maxRadius (  Vclist *  thee  )

Get the max probe radius value (in A) the cell list was constructed with. Author: Nathan Baker Returns: Max probe radius (in A) Parameters: thee  Cell list object

unsigned long int Vclist_memChk (  Vclist *  thee  )

Get number of bytes in this object and its members. Author: Nathan Baker Returns: Number of bytes allocated for object Parameters: thee  Object for memory check

VclistCell* VclistCell_ctor (  int  natoms  )

Allocate and construct a cell list cell object. Author: Nathan Baker Returns: Pointer to newly-allocated and constructed object. Parameters: natoms  Number of atoms associated with this cell

int VclistCell_ctor2 (  VclistCell *  thee, int  natoms )

Construct a cell list object. Author: Nathan Baker Returns: 1 if successful, 0 otherwise Parameters: natoms  Memory location for object Number of atoms associated with this cell

void VclistCell_dtor (  VclistCell **  thee  )

Destroy object. Author: Nathan Baker Parameters: thee  Pointer to memory location of object

void VclistCell_dtor2 (  VclistCell *  thee  )

FORTRAN stub to destroy object. Author: Nathan Baker Parameters: thee  Pointer to object

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