| 34 |
|
unsigned int setTemp; // boolean to set the temperature at each sampleTime |
| 35 |
|
|
| 36 |
|
unsigned int n_dipoles; // number of dipoles |
| 37 |
< |
double rRF; // the reaction field cut off radius |
| 37 |
> |
double ecr; // the electrostatic cutoff radius |
| 38 |
> |
double est; // the electrostatic skin thickness |
| 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 |
< |
int *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 |
| 50 |
|
int n_constraints; // the number of constraints on the system |
| 51 |
|
|
| 52 |
|
unsigned int n_SRI; // the number of short range interactions |
| 52 |
– |
SRI **sr_interactions;// the array of short range force objects |
| 53 |
|
|
| 54 |
|
double lrPot; // the potential energy from the long range calculations. |
| 55 |
|
|
| 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 |
