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 |
|
|