| 39 |
|
double dielectric; // the dielectric of the medium for reaction field |
| 40 |
|
|
| 41 |
|
int n_exclude; // the # of pairs excluded from long range forces |
| 42 |
< |
Exclude* excludes; // the pairs themselves |
| 42 |
> |
Exclude** excludes; // the pairs themselves |
| 43 |
|
|
| 44 |
|
int nGlobalExcludes; |
| 45 |
|
int* globalExcludes; // same as above, but these guys participate in |
| 102 |
|
setFortranBoxSize = fBox; |
| 103 |
|
} |
| 104 |
|
|
| 105 |
+ |
void setBox( double newBox[3] ); |
| 106 |
+ |
void getBox( double theBox[3] ); |
| 107 |
+ |
|
| 108 |
|
private: |
| 109 |
|
|
| 110 |
|
// private function to initialize the fortran side of the simulation |
