| 91 |
|
int useReactionField; |
| 92 |
|
int useGB; |
| 93 |
|
int useEAM; |
| 94 |
< |
int useMolecularCutoffs; |
| 95 |
< |
|
| 94 |
> |
bool haveCutoffGroups; |
| 95 |
|
bool useInitXSstate; |
| 96 |
|
double orthoTolerance; |
| 97 |
|
|
| 156 |
|
void scaleBox( double scale ); |
| 157 |
|
|
| 158 |
|
void setDefaultRcut( double theRcut ); |
| 159 |
< |
void setDefaultEcr( double theEcr ); |
| 161 |
< |
void setDefaultEcr( double theEcr, double theEst ); |
| 159 |
> |
void setDefaultRcut( double theRcut, double theRsw ); |
| 160 |
|
void checkCutOffs( void ); |
| 161 |
|
|
| 162 |
|
double getRcut( void ) { return rCut; } |
| 163 |
|
double getRlist( void ) { return rList; } |
| 164 |
< |
double getEcr( void ) { return ecr; } |
| 167 |
< |
double getEst( void ) { return est; } |
| 164 |
> |
double getRsw( void ) { return rSw; } |
| 165 |
|
double getMaxCutoff( void ) { return maxCutoff; } |
| 166 |
< |
|
| 166 |
> |
|
| 167 |
|
void setTime( double theTime ) { currentTime = theTime; } |
| 168 |
|
void incrTime( double the_dt ) { currentTime += the_dt; } |
| 169 |
|
void decrTime( double the_dt ) { currentTime -= the_dt; } |
| 184 |
|
|
| 185 |
|
SimState* myConfiguration; |
| 186 |
|
|
| 187 |
< |
int boxIsInit, haveRcut, haveEcr; |
| 187 |
> |
int boxIsInit, haveRcut, haveRsw; |
| 188 |
|
|
| 189 |
|
double rList, rCut; // variables for the neighborlist |
| 190 |
< |
double ecr; // the electrostatic cutoff radius |
| 191 |
< |
double est; // the electrostatic skin thickness |
| 190 |
> |
double rSw; // the switching radius |
| 191 |
> |
|
| 192 |
|
double maxCutoff; |
| 193 |
|
|
| 194 |
|
double distXY; |
