Data Structures | |
| struct | sVclistCell |
| Atom cell list cell. More... | |
| struct | sVclist |
| Atom cell list. More... | |
Files | |
| file | vclist.h |
| Contains declarations for class Vclist. | |
| file | vclist.c |
| Class Vclist methods. | |
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 | |
| 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. | |
| 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. | |
| 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. | |
| Vrc_Codes | 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. | |
| enum eVclist_DomainMode |
| 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.
| 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 |
References Vclist_ctor2(), and VRC_SUCCESS.
Referenced by initAPOL(), and Vpbe_ctor2().

| 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.
| 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 |
References sVclist::cells, sVclist::n, sVclistCell::natoms, sVclist::vmem, VRC_FAILURE, and VRC_SUCCESS.
Referenced by Vclist_ctor().
| void Vclist_dtor | ( | Vclist ** | thee | ) |
Destroy object.
| thee | Pointer to memory location of object |
References Vclist_dtor2().
Referenced by initAPOL(), and Vpbe_dtor2().

| void Vclist_dtor2 | ( | Vclist * | thee | ) |
FORTRAN stub to destroy object.
| thee | Pointer to object |
References sVclist::cells, sVclist::n, VclistCell_dtor2(), and sVclist::vmem.
Referenced by Vclist_dtor().

| VclistCell* Vclist_getCell | ( | Vclist * | thee, | |
| double | position[VAPBS_DIM] | |||
| ) |
Return cell corresponding to specified position or return VNULL.
| position | Pointer to Vclist cell list Position to evaluate |
References sVclist::cells, sVclist::lower_corner, sVclist::npts, and sVclist::spacs.
Referenced by ivdwAccExclus(), Vacc_fastMolAcc(), Vacc_splineAcc(), and Vacc_splineAccGrad().
| double Vclist_maxRadius | ( | Vclist * | thee | ) |
Get the max probe radius value (in A) the cell list was constructed with.
| thee | Cell list object |
References sVclist::max_radius.
Referenced by ivdwAccExclus(), Vacc_splineAcc(), Vacc_splineAccGrad(), and Vacc_storeParms().
| unsigned long int Vclist_memChk | ( | Vclist * | thee | ) |
Get number of bytes in this object and its members.
| thee | Object for memory check |
References sVclist::vmem.
| VclistCell* VclistCell_ctor | ( | int | natoms | ) |
Allocate and construct a cell list cell object.
| natoms | Number of atoms associated with this cell |
References VclistCell_ctor2(), and VRC_SUCCESS.

| Vrc_Codes VclistCell_ctor2 | ( | VclistCell * | thee, | |
| int | natoms | |||
| ) |
Construct a cell list object.
| natoms | Memory location for object Number of atoms associated with this cell |
References sVclistCell::atoms, sVclistCell::natoms, VRC_FAILURE, and VRC_SUCCESS.
Referenced by VclistCell_ctor().
| void VclistCell_dtor | ( | VclistCell ** | thee | ) |
Destroy object.
| thee | Pointer to memory location of object |
References VclistCell_dtor2().

| void VclistCell_dtor2 | ( | VclistCell * | thee | ) |
FORTRAN stub to destroy object.
| thee | Pointer to object |
References sVclistCell::atoms, and sVclistCell::natoms.
Referenced by Vclist_dtor2(), and VclistCell_dtor().
1.5.7.1