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++) { |
182 |
|
if (myAtoms[i] != NULL) { |
183 |
< |
|
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 |
|
|
200 |
|
} |
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 |
– |
} |