| # | Line 195 | Line 195 | double Molecule::getCOMvel( double COMvel[3] ) { | |
|---|---|---|
| 195 | return mtot; | |
| 196 | ||
| 197 | } | |
| 198 | + | |
| 199 | + | void Molecule::atomicRollCall(int* molMembership) { |
| 200 | + | int i, which; |
| 201 | + | |
| 202 | + | for (i=0; i < nAtoms; i++) { |
| 203 | + | if (myAtoms[i] != NULL) { |
| 204 | + | which = myAtoms[i]->getIndex(); |
| 205 | + | molMembership[which] = myIndex; |
| 206 | + | } |
| 207 | + | } |
| 208 | + | } |
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