| 169 |
|
double Molecule::getCOMvel( double COMvel[3] ) { |
| 170 |
|
|
| 171 |
|
double mass, mtot; |
| 172 |
< |
int i; |
| 172 |
> |
double aVel[3]; |
| 173 |
> |
int i, j; |
| 174 |
|
|
| 175 |
< |
COMvel[0] = 0.0; |
| 176 |
< |
COMvel[1] = 0.0; |
| 177 |
< |
COMvel[2] = 0.0; |
| 175 |
> |
|
| 176 |
> |
for (j=0; j<3; j++) |
| 177 |
> |
COMvel[j] = 0.0; |
| 178 |
> |
|
| 179 |
|
mtot = 0.0; |
| 180 |
|
|
| 181 |
|
for (i=0; i < nAtoms; i++) { |
| 183 |
|
|
| 184 |
|
mass = myAtoms[i]->getMass(); |
| 185 |
|
mtot += mass; |
| 184 |
– |
COMvel[0] += myAtoms[i]->get_vx() * mass; |
| 185 |
– |
COMvel[1] += myAtoms[i]->get_vy() * mass; |
| 186 |
– |
COMvel[2] += myAtoms[i]->get_vz() * mass; |
| 186 |
|
|
| 187 |
+ |
myAtoms[i]->getVel(aVel); |
| 188 |
+ |
|
| 189 |
+ |
for (j=0; j<3; j++) |
| 190 |
+ |
COMvel[j] += aVel[j]*mass; |
| 191 |
+ |
|
| 192 |
|
} |
| 193 |
|
} |
| 194 |
|
|
| 195 |
< |
COMvel[0] /= mtot; |
| 196 |
< |
COMvel[1] /= mtot; |
| 193 |
< |
COMvel[2] /= mtot; |
| 195 |
> |
for (j=0; j<3; j++) |
| 196 |
> |
COMvel[j] /= mtot; |
| 197 |
|
|
| 198 |
|
return mtot; |
| 199 |
|
|
