| 37 |
|
double rRF; // the reaction field cut off radius |
| 38 |
|
double dielectric; // the dielectric of the medium for reaction field |
| 39 |
|
|
| 40 |
< |
unsigned int n_exclude; // the number of pairs excluded from LJ and VDW |
| 41 |
< |
ex_pair *excludes; // the pairs themselves |
| 40 |
> |
unsigned int n_exclude; // the # of pairs excluded from long range forces |
| 41 |
> |
int *excludes; // the pairs themselves |
| 42 |
|
|
| 43 |
+ |
int nGlobalExclude; |
| 44 |
+ |
int* globalExcludes; // same as above, but these guys participate in |
| 45 |
+ |
// no long range forces. |
| 46 |
+ |
|
| 47 |
+ |
int* identArray; // array of unique identifiers for the atoms |
| 48 |
+ |
|
| 49 |
|
int n_constraints; // the number of constraints on the system |
| 50 |
|
|
| 51 |
|
unsigned int n_SRI; // the number of short range interactions |
| 55 |
|
|
| 56 |
|
double box_x, box_y, box_z; // the periodic boundry conditions |
| 57 |
|
double rList, rCut; // variables for the neighborlist |
| 58 |
< |
double usePBC; // whether we use periodic boundry conditions. |
| 58 |
> |
|
| 59 |
> |
int usePBC; // whether we use periodic boundry conditions. |
| 60 |
> |
int useLJ; |
| 61 |
> |
int useSticky; |
| 62 |
> |
int useDipole; |
| 63 |
> |
int useReactionField; |
| 64 |
> |
int useGB; |
| 65 |
> |
int useEAM; |
| 66 |
> |
|
| 67 |
|
|
| 68 |
|
double dt, run_time; // the time step and total time |
| 69 |
|
double sampleTime, statusTime; // the position and energy dump frequencies |
