166 |
|
|
167 |
|
} |
168 |
|
|
169 |
< |
void Molecule::getCOMvel( double mtot, double COMvel[3] ) { |
169 |
> |
double Molecule::getCOMvel( double COMvel[3] ) { |
170 |
|
|
171 |
< |
double mass; |
171 |
> |
double mass, mtot; |
172 |
|
int i; |
173 |
|
|
174 |
|
COMvel[0] = 0.0; |
192 |
|
COMvel[1] /= mtot; |
193 |
|
COMvel[2] /= mtot; |
194 |
|
|
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 |
+ |
} |