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root/OpenMD/trunk/src/applications/staticProps/SCDOrderParameter.cpp
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Comparing trunk/src/applications/staticProps/SCDOrderParameter.cpp (file contents):
Revision 545 by tim, Fri May 27 21:11:24 2005 UTC vs.
Revision 558 by tim, Mon Jun 13 18:25:30 2005 UTC

# Line 119 | Line 119 | double SCDElem::calcSCD(Snapshot* snapshot) {
119      std::vector<SDTuple3>::iterator i;
120      Vector3d normal(0.0, 0.0, 1.0);
121      double scd = 0.0;
122 <    for (i = tuples_.begin(); i != tuples_.end(); ++i) {
123 <        Vector3d zAxis = i->third->getPos() - i->first->getPos();
122 >    for (i = tuples_.begin(); i != tuples_.end(); ++i) {        
123 >        //Egberts B. and Berendsen H.J.C, J.Chem.Phys. 89(6), 3718-3732, 1988
124 >        
125 >        Vector3d zAxis =   i->third->getPos() - i->first->getPos();
126          snapshot->wrapVector(zAxis);
127          Vector3d v12 =  i->second->getPos() - i->first->getPos();
128          snapshot->wrapVector(v12);

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