APBS
1.5
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Atom cell list. More...
Files | |
file | vclist.c |
Class Vclist methods. | |
file | vclist.h |
Contains declarations for class Vclist. | |
Data Structures | |
struct | sVclistCell |
Atom cell list cell. More... | |
struct | sVclist |
Atom cell list. More... | |
Typedefs | |
typedef struct sVclistCell | VclistCell |
Declaration of the VclistCell class as the VclistCell structure. | |
typedef struct 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 | |
VEXTERNC unsigned long int | Vclist_memChk (Vclist *thee) |
Get number of bytes in this object and its members. More... | |
VEXTERNC double | Vclist_maxRadius (Vclist *thee) |
Get the max probe radius value (in A) the cell list was constructed with. More... | |
VEXTERNC 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. More... | |
VEXTERNC Vrc_Codes | 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. More... | |
VEXTERNC void | Vclist_dtor (Vclist **thee) |
Destroy object. More... | |
VEXTERNC void | Vclist_dtor2 (Vclist *thee) |
FORTRAN stub to destroy object. More... | |
VEXTERNC VclistCell * | Vclist_getCell (Vclist *thee, double position[VAPBS_DIM]) |
Return cell corresponding to specified position or return VNULL. More... | |
VEXTERNC VclistCell * | VclistCell_ctor (int natoms) |
Allocate and construct a cell list cell object. More... | |
VEXTERNC Vrc_Codes | VclistCell_ctor2 (VclistCell *thee, int natoms) |
Construct a cell list object. More... | |
VEXTERNC void | VclistCell_dtor (VclistCell **thee) |
Destroy object. More... | |
VEXTERNC void | VclistCell_dtor2 (VclistCell *thee) |
FORTRAN stub to destroy object. More... | |
Atom cell list.
enum eVclist_DomainMode |
VEXTERNC 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.
alist | Molecule for cell list queries |
max_radius | Max probe radius (Å) to be queried |
npts | Number of in hash table points in each direction |
mode | Mode to construct table |
lower_corner | Hash table lower corner for manual construction (see mode variable); ignored otherwise |
upper_corner | Hash table upper corner for manual construction (see mode variable); ignored otherwise |
VEXTERNC Vrc_Codes 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.
thee | Memory for Vclist objet |
alist | Molecule for cell list queries |
max_radius | Max probe radius (Å) to be queried |
npts | Number of in hash table points in each direction |
mode | Mode to construct table |
lower_corner | Hash table lower corner for manual construction (see mode variable); ignored otherwise |
upper_corner | Hash table upper corner for manual construction (see mode variable); ignored otherwise |
VEXTERNC void Vclist_dtor | ( | Vclist ** | thee | ) |
VEXTERNC void Vclist_dtor2 | ( | Vclist * | thee | ) |
VEXTERNC VclistCell* Vclist_getCell | ( | Vclist * | thee, |
double | position[VAPBS_DIM] | ||
) |
VEXTERNC double Vclist_maxRadius | ( | Vclist * | thee | ) |
VEXTERNC unsigned long int Vclist_memChk | ( | Vclist * | thee | ) |
VEXTERNC VclistCell* VclistCell_ctor | ( | int | natoms | ) |
VEXTERNC Vrc_Codes VclistCell_ctor2 | ( | VclistCell * | thee, |
int | natoms | ||
) |
VEXTERNC void VclistCell_dtor | ( | VclistCell ** | thee | ) |
VEXTERNC void VclistCell_dtor2 | ( | VclistCell * | thee | ) |