| 97 |
|
int n_mol; // n_molecules; |
| 98 |
|
Molecule* molecules; // the array of molecules |
| 99 |
|
|
| 100 |
< |
int nComponents; // the number of componentsin the system |
| 100 |
> |
int nComponents; // the number of components in the system |
| 101 |
|
int* componentsNmol; // the number of molecules of each component |
| 102 |
|
MoleculeStamp** compStamps;// the stamps matching the components |
| 103 |
|
LinkedMolStamp* headStamp; // list of stamps used in the simulation |
| 145 |
|
double getRlist( void ) { return rList; } |
| 146 |
|
double getEcr( void ) { return ecr; } |
| 147 |
|
double getEst( void ) { return est; } |
| 148 |
+ |
double getMaxCutoff( void ) { return maxCutoff; } |
| 149 |
|
|
| 150 |
|
void setTime( double theTime ) { currentTime = theTime; } |
| 151 |
< |
void incrTime( double dt ) { currentTime += dt; } |
| 152 |
< |
void decrTime( double dt ) { currentTime -= dt; } |
| 151 |
> |
void incrTime( double the_dt ) { currentTime += the_dt; } |
| 152 |
> |
void decrTime( double the_dt ) { currentTime -= the_dt; } |
| 153 |
|
double getTime( void ) { return currentTime; } |
| 154 |
|
|
| 155 |
|
void wrapVector( double thePos[3] ); |
