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root/group/trunk/OOPSE/libmdtools/Molecule.cpp
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Comparing trunk/OOPSE/libmdtools/Molecule.cpp (file contents):
Revision 468 by gezelter, Mon Apr 7 16:56:38 2003 UTC vs.
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC

# Line 166 | Line 166 | void Molecule::getCOMvel( double mtot, double COMvel[3
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;
# Line 192 | Line 192 | void Molecule::getCOMvel( double mtot, double COMvel[3
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 + }

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