| 129 |
|
|
| 130 |
|
int seed; //seed for random number generator |
| 131 |
|
|
| 132 |
< |
bool useThermInt; |
| 133 |
< |
double thermIntLambda; |
| 134 |
< |
double thermIntK; |
| 132 |
> |
int useSolidThermInt; // is solid-state thermodynamic integration being used |
| 133 |
> |
int useLiquidThermInt; // is liquid thermodynamic integration being used |
| 134 |
> |
double thermIntLambda; // lambda for TI |
| 135 |
> |
double thermIntK; // power of lambda for TI |
| 136 |
> |
double vRaw; // unperturbed potential for TI |
| 137 |
> |
double vHarm; // harmonic potential for TI |
| 138 |
> |
int i; // just an int |
| 139 |
|
|
| 136 |
– |
double vRaw; |
| 137 |
– |
double vHarm; |
| 138 |
– |
|
| 139 |
– |
|
| 140 |
|
vector<double> mfact; |
| 141 |
+ |
vector<int> FglobalGroupMembership; |
| 142 |
|
int ngroup; |
| 143 |
< |
vector<int> groupList; |
| 143 |
< |
vector<int> groupStart; |
| 143 |
> |
int* globalGroupMembership; |
| 144 |
|
|
| 145 |
|
// refreshes the sim if things get changed (load balanceing, volume |
| 146 |
|
// adjustment, etc.) |
| 220 |
|
|
| 221 |
|
//Addtional Properties of SimInfo |
| 222 |
|
map<string, GenericData*> properties; |
| 223 |
+ |
void getFortranGroupArrays(SimInfo* info, |
| 224 |
+ |
vector<int>& FglobalGroupMembership, |
| 225 |
+ |
vector<double>& mfact); |
| 226 |
|
|
| 227 |
+ |
|
| 228 |
|
}; |
| 229 |
|
|
| 226 |
– |
void getFortranGroupArray(SimInfo* info, vector<double>& mfact, int& ngroup, |
| 227 |
– |
vector<int>& groupList, vector<int>& groupStart); |
| 230 |
|
|
| 231 |
|
#endif |
