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. | |
| double | Vatom_getPartID (Vatom *thee) |
| Get partition ID. | |
| void | Vatom_setAtomID (Vatom *thee, int id) |
| Set atom ID. | |
| void | Vatom_setCharge (Vatom *thee, double charge) |
| Set atomic charge. | |
| double | Vatom_getCharge (Vatom *thee) |
| Get atomic charge. | |
| unsigned long 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. | |
|
||||||||||||
|
Copy information to another atom.
|
|
||||||||||||
|
Copy information to another atom.
|
|
|
Constructor for the Vatom class.
|
|
|
FORTRAN stub constructor for the Vatom class.
|
|
|
Object destructor.
|
|
|
FORTRAN stub object destructor.
|
|
|
Get atomic charge.
|
|
|
Get partition ID.
|
|
|
Get atomic position.
|
|
|
Get atomic position.
|
|
|
Return the memory used by this structure (and its contents) in bytes.
|
|
||||||||||||
|
Set atom ID.
|
|
||||||||||||
|
Set atomic charge.
|
|
||||||||||||
|
Set partition ID.
|
|
||||||||||||
|
Set the atomic position.
|
|
||||||||||||
|
Set atomic radius.
|
1.3.5