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 |