| 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 |
|
|
| 157 |
|
void scaleBox( double scale ); |
| 158 |
|
|
| 159 |
|
void setDefaultRcut( double theRcut ); |
| 160 |
< |
void setDefaultEcr( double theEcr ); |
| 153 |
< |
void setDefaultEcr( double theEcr, double theEst ); |
| 160 |
> |
void setDefaultRcut( double theRcut, double theRsw ); |
| 161 |
|
void checkCutOffs( void ); |
| 162 |
|
|
| 163 |
|
double getRcut( void ) { return rCut; } |
| 164 |
|
double getRlist( void ) { return rList; } |
| 165 |
< |
double getEcr( void ) { return ecr; } |
| 159 |
< |
double getEst( void ) { return est; } |
| 165 |
> |
double getRsw( void ) { return rSw; } |
| 166 |
|
double getMaxCutoff( void ) { return maxCutoff; } |
| 167 |
< |
|
| 167 |
> |
|
| 168 |
|
void setTime( double theTime ) { currentTime = theTime; } |
| 169 |
|
void incrTime( double the_dt ) { currentTime += the_dt; } |
| 170 |
|
void decrTime( double the_dt ) { currentTime -= the_dt; } |
| 185 |
|
|
| 186 |
|
SimState* myConfiguration; |
| 187 |
|
|
| 188 |
< |
int boxIsInit, haveRcut, haveEcr; |
| 188 |
> |
int boxIsInit, haveRcut, haveRsw; |
| 189 |
|
|
| 190 |
|
double rList, rCut; // variables for the neighborlist |
| 191 |
< |
double ecr; // the electrostatic cutoff radius |
| 192 |
< |
double est; // the electrostatic skin thickness |
| 191 |
> |
double rSw; // the switching radius |
| 192 |
> |
|
| 193 |
|
double maxCutoff; |
| 194 |
|
|
| 195 |
|
double distXY; |
| 212 |
|
|
| 213 |
|
}; |
| 214 |
|
|
| 215 |
+ |
void getFortranGroupArray(SimInfo* info, vector<double>& mfact, int& ngroup, |
| 216 |
+ |
vector<int>& groupList, vector<int>& groupStart); |
| 217 |
+ |
|
| 218 |
|
#endif |
