# | Line 178 | Line 178 | double Molecule::getCOMvel( double COMvel[3] ) { | |
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178 | ||
179 | for (i=0; i < nAtoms; i++) { | |
180 | if (myAtoms[i] != NULL) { | |
181 | < | |
181 | > | |
182 | mass = myAtoms[i]->getMass(); | |
183 | mtot += mass; | |
184 | COMvel[0] += myAtoms[i]->get_vx() * mass; | |
# | 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] = globalIndex; |
206 | + | } |
207 | + | } |
208 | + | } |
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