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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Atom cell list domain setup mode.
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Construct the cell list object.
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FORTRAN stub to construct the cell list object.
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Destroy object.
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FORTRAN stub to destroy object.
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Return cell corresponding to specified position or return VNULL.
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Get the max probe radius value (in A) the cell list was constructed with.
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Get number of bytes in this object and its members.
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Allocate and construct a cell list cell object.
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Construct a cell list object.
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Destroy object.
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FORTRAN stub to destroy object.
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1.3.5