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root/OpenMD/trunk/src/primitives/GhostTorsion.cpp
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Comparing trunk/src/primitives/GhostTorsion.cpp (file contents):
Revision 1952 by gezelter, Sun Jun 16 15:15:42 2013 UTC vs.
Revision 1953 by gezelter, Thu Dec 5 18:19:26 2013 UTC

# Line 52 | Line 52 | namespace OpenMD {
52      : Torsion(atom1, atom2, ghostAtom, ghostAtom, tt) {}
53    
54    void GhostTorsion::calcForce(RealType& angle, bool doParticlePot) {
55 <    DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom3_);    
55 >    DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atoms_[2]);    
56      
57 <    Vector3d pos1 = atom1_->getPos();
58 <    Vector3d pos2 = atom2_->getPos();
57 >    Vector3d pos1 = atoms_[0]->getPos();
58 >    Vector3d pos2 = atoms_[1]->getPos();
59      Vector3d pos3 = ghostAtom->getPos();
60      
61      Vector3d r21 = pos1 - pos2;
# Line 92 | Line 92 | namespace OpenMD {
92      Vector3d f2 = dVdcosPhi * ( cross(r43, dcosdB) - cross(r21, dcosdA));
93      Vector3d f3 = dVdcosPhi * cross(dcosdB, r32);
94      
95 <    atom1_->addFrc(f1);
96 <    atom2_->addFrc(f2 - f1);
95 >    atoms_[0]->addFrc(f1);
96 >    atoms_[1]->addFrc(f2 - f1);
97      
98      ghostAtom->addFrc(-f2);
99      
# Line 101 | Line 101 | namespace OpenMD {
101      ghostAtom->addTrq(cross(r43, f3));    
102      
103      if (doParticlePot) {
104 <      atom1_->addParticlePot(potential_);
105 <      atom2_->addParticlePot(potential_);
104 >      atoms_[0]->addParticlePot(potential_);
105 >      atoms_[1]->addParticlePot(potential_);
106        ghostAtom->addParticlePot(potential_);
107      }
108  

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