| 84 |
|
double sampleTime, statusTime; // the position and energy dump frequencies |
| 85 |
|
double target_temp; // the target temperature of the system |
| 86 |
|
double thermalTime; // the temp kick interval |
| 87 |
+ |
double currentTime; // Used primarily for correlation Functions |
| 88 |
|
|
| 89 |
|
int n_mol; // n_molecules; |
| 90 |
|
Molecule* molecules; // the array of molecules |
| 137 |
|
double getEcr( void ) { return ecr; } |
| 138 |
|
double getEst( void ) { return est; } |
| 139 |
|
|
| 140 |
+ |
void setTime( double theTime ) { currentTime = theTime; } |
| 141 |
+ |
void incrTime( double dt ) { currentTime += dt; } |
| 142 |
+ |
void decrTime( double dt ) { currentTime -= dt; } |
| 143 |
+ |
double getTime( void ) { return currentTime; } |
| 144 |
|
|
| 145 |
|
void wrapVector( double thePos[3] ); |
| 146 |
|
|
