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root/OpenMD/trunk/src/primitives/Bend.cpp
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Comparing trunk/src/primitives/Bend.cpp (file contents):
Revision 748 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 749 by tim, Wed Nov 16 23:10:02 2005 UTC

# Line 44 | Line 44 | namespace oopse {
44   namespace oopse {
45  
46    /**@todo still a lot left to improve*/
47 <  void Bend::calcForce() {
47 >  void Bend::calcForce(double& angle) {
48      Vector3d pos1 = atom1_->getPos();
49      Vector3d pos2 = atom2_->getPos();
50      Vector3d pos3 = atom3_->getPos();
# Line 73 | Line 73 | namespace oopse {
73      double dVdTheta;
74  
75      bendType_->calcForce(theta, potential_, dVdTheta);
76 +    //std::cout << atom1_->getType() << "\t" << atom2_->getType() << "\t" << atom3_->getType() << "\t";
77 +    //std::cout << "theta = " << theta/M_PI * 180.0 <<", potential = " << potential_ << std::endl;
78  
79      double sinTheta = sqrt(1.0 - cosTheta * cosTheta);
80  
# Line 93 | Line 95 | namespace oopse {
95      atom1_->addFrc(force1);
96      atom2_->addFrc(force2);
97      atom3_->addFrc(force3);
98 +
99 +    angle = theta /M_PI * 180.0;
100    }
101  
102   } //end namespace oopse

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