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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 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 115 | Line 115 | SCDElem::SCDElem(SimInfo* info, const std::string& sel
115  
116   }
117  
118 < double SCDElem::calcSCD(Snapshot* snapshot) {
118 > RealType 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();
121 >    RealType scd = 0.0;
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);
# Line 130 | Line 132 | double SCDElem::calcSCD(Snapshot* snapshot) {
132          xAxis.normalize();
133          yAxis.normalize();
134          zAxis.normalize();
135 <        double cosThetaX = dot(xAxis, normal);
136 <        double sxx = 0.5*(3*cosThetaX * cosThetaX - 1.0);
137 <        double cosThetaY = dot(yAxis, normal);
138 <        double syy = 0.5*(3*cosThetaY * cosThetaY - 1.0);
135 >        RealType cosThetaX = dot(xAxis, normal);
136 >        RealType sxx = 0.5*(3*cosThetaX * cosThetaX - 1.0);
137 >        RealType cosThetaY = dot(yAxis, normal);
138 >        RealType syy = 0.5*(3*cosThetaY * cosThetaY - 1.0);
139          scd += 2.0/3.0*sxx + 1.0/3.0*syy;
140      }
141      scd /= tuples_.size();

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