62 |
|
void moveCOM( double delta[3] ); |
63 |
|
double getCOMvel( double COMvel[3] ); |
64 |
|
|
65 |
+ |
void atomicRollCall(int* molMembership); |
66 |
+ |
|
67 |
|
private: |
68 |
|
|
69 |
|
int stampID; // the ID in the BASS component stamp array |
75 |
|
int nMembers; // .. . . . . . .atoms (legacy code) . . . |
76 |
|
int nExcludes; // . . . . .. .. excludes .. . . |
77 |
|
|
78 |
< |
int myIndex; // mostly just for debug |
78 |
> |
int myIndex; // mostly just for debug (and for making pressure calcs work) |
79 |
|
|
80 |
|
Atom** myAtoms; // the array of atoms |
81 |
|
Bond** myBonds; // arrays of all the short range interactions |