164 |
|
COM[1] /= mtot; |
165 |
|
COM[2] /= mtot; |
166 |
|
|
167 |
– |
return COM; |
167 |
|
} |
168 |
+ |
|
169 |
+ |
double Molecule::getCOMvel( double COMvel[3] ) { |
170 |
+ |
|
171 |
+ |
double mass, mtot; |
172 |
+ |
int i; |
173 |
+ |
|
174 |
+ |
COMvel[0] = 0.0; |
175 |
+ |
COMvel[1] = 0.0; |
176 |
+ |
COMvel[2] = 0.0; |
177 |
+ |
mtot = 0.0; |
178 |
+ |
|
179 |
+ |
for (i=0; i < nAtoms; i++) { |
180 |
+ |
if (myAtoms[i] != NULL) { |
181 |
+ |
|
182 |
+ |
mass = myAtoms[i]->getMass(); |
183 |
+ |
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; |
187 |
+ |
|
188 |
+ |
} |
189 |
+ |
} |
190 |
+ |
|
191 |
+ |
COMvel[0] /= mtot; |
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 |
+ |
} |