- 1.7
- 1.6
- 1.5
- Beta
- Examples (for 1.6a)
- Misc
Table 6.9. FFAtom type members
| Member | Type | Access | Description |
|---|---|---|---|
| elements | element | ro | Array of element data (masses, symbols, names, etc.) |
| charge | double | rw | Charge associated to the type |
| data | double[6] | rw | Parameter data for short-range potential |
| description | string | rw | Text data describing the type |
| equivalent | string | rw | Equivalent name for the type |
| form | string | rw | Functional form of short-range potential |
| id | int | ro | Internal ID of the atom type within its parent forcefield |
| name | string | rw | Name of the type |
| neta | string | ro | The original type description used to identify the type |
| ff | forcefield | ro | Parent forcefield containing the type |
| z | int | rw | Element id (Z) corresponding to the target element of this type |
Table 6.10. FFAtom type functions
| Function | Return Type | Description |
|---|---|---|
| datad ( string varname ) | double | Return the value of the defined data item varname as a double if it has been defined in a data block in its encompassing forcefield. |
| datai ( string varname ) | int | Return the value of the defined data item varname as an integer if it has been defined in a data block in its encompassing forcefield. |
| datas ( string varname ) | string | Return the value of the defined data item varname as a string if it has been defined in a data block in its encompassing forcefield. |
| generatord ( string varname ) | double | Return the value of the defined generator data varname as a double if it has been defined in a generator block in its encompassing forcefield. |
| generatori ( string varname ) | int | Return the value of the defined generator data varname as an integer if it has been defined in a generator block in its encompassing forcefield. |
| generators ( string varname ) | string | Return the value of the defined generator data varname as a string if it has been defined in a generator block in its encompassing forcefield. |