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root/OpenMD/trunk/src/restraints/MolecularRestraint.cpp
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Comparing trunk/src/restraints/MolecularRestraint.cpp (file contents):
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
Revision 1407 by cli2, Wed Jan 20 16:04:40 2010 UTC

# Line 48 | Line 48 | namespace OpenMD {
48  
49   namespace OpenMD {
50  
51 +
52    void MolecularRestraint::calcForce(std::vector<Vector3d> struc,
53                                       Vector3d molCom){
54  
# Line 141 | Line 142 | namespace OpenMD {
142  
143        Quat4d quat = A.toQuaternion();  
144  
144 –      quat.getTwistSwingAxisAngle(twistAngle, swingAngle, swingAxis);
145 –
145        RealType tw, sx, sy, ttw, swingX, swingY;
146 <      quat.toTwistSwing(tw, sx, sy);
148 <      quat.toSwingTwist(swingX, swingY, ttw);
146 >      quat.toSwingTwist(swingX, swingY, twistAngle);
147  
150 –      // std::cerr << eularAngles << "\t[" << twistAngle << "," << swingAngle <<
151 –      // "]\t[" << tw << "," << sx << "," << sy << "]\t[" << ttw <<
152 –      // "," << ssx << "," << ssy << "]" << std::endl;
153 –
148        RealType dVdtwist, dVdswing, dVdswingX, dVdswingY;
149        RealType dTwist, dSwing, dSwingX, dSwingY;
150        RealType p;

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