| 48 |
|
// no long range forces. |
| 49 |
|
|
| 50 |
|
int* identArray; // array of unique identifiers for the atoms |
| 51 |
+ |
int* molMembershipArray; // map of atom numbers onto molecule numbers |
| 52 |
|
|
| 53 |
|
int n_constraints; // the number of constraints on the system |
| 54 |
|
|
| 84 |
|
|
| 85 |
|
char ensemble[100]; // the enesemble of the simulation (NVT, NVE, etc. ) |
| 86 |
|
char mixingRule[100]; // the mixing rules for Lennard jones/van der walls |
| 87 |
< |
Integrator *the_integrator; // the integrator of the simulation |
| 87 |
> |
BaseIntegrator *the_integrator; // the integrator of the simulation |
| 88 |
|
|
| 89 |
|
char finalName[300]; // the name of the eor file to be written |
| 90 |
|
char sampleName[300]; // the name of the dump file to be written |
