| 91 |
|
int useReactionField; |
| 92 |
|
int useGB; |
| 93 |
|
int useEAM; |
| 94 |
+ |
int useMolecularCutoffs; |
| 95 |
|
|
| 96 |
|
bool useInitXSstate; |
| 97 |
|
double orthoTolerance; |
| 124 |
|
char statusName[300]; // the name of the stat file to be written |
| 125 |
|
|
| 126 |
|
int seed; //seed for random number generator |
| 127 |
+ |
|
| 128 |
+ |
|
| 129 |
+ |
vector<double> mfact; |
| 130 |
+ |
int ngroup; |
| 131 |
+ |
vector<int> groupList; |
| 132 |
+ |
vector<int> groupStart; |
| 133 |
+ |
|
| 134 |
|
// refreshes the sim if things get changed (load balanceing, volume |
| 135 |
|
// adjustment, etc.) |
| 136 |
|
|
| 214 |
|
|
| 215 |
|
}; |
| 216 |
|
|
| 217 |
+ |
void getFortranGroupArray(SimInfo* info, vector<double>& mfact, int& ngroup, |
| 218 |
+ |
vector<int>& groupList, vector<int>& groupStart); |
| 219 |
+ |
|
| 220 |
|
#endif |
