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root/OpenMD/branches/development/src/primitives/Torsion.cpp
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Comparing branches/development/src/primitives/Torsion.cpp (file contents):
Revision 1665 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1712 by gezelter, Sat May 19 13:30:21 2012 UTC

# Line 48 | Line 48 | namespace OpenMD {
48                     TorsionType *tt) :
49      atom1_(atom1), atom2_(atom2), atom3_(atom3), atom4_(atom4), torsionType_(tt) { }
50  
51 <  void Torsion::calcForce(RealType& angle) {
51 >  void Torsion::calcForce(RealType& angle, bool doParticlePot) {
52  
53      Vector3d pos1 = atom1_->getPos();
54      Vector3d pos2 = atom2_->getPos();
# Line 99 | Line 99 | namespace OpenMD {
99      atom3_->addFrc(f3 - f2);
100      atom4_->addFrc(-f3);
101      
102 <    atom1_->addParticlePot(potential_);
103 <    atom2_->addParticlePot(potential_);
104 <    atom3_->addParticlePot(potential_);
105 <    atom4_->addParticlePot(potential_);
102 >    if (doParticlePot) {
103 >      atom1_->addParticlePot(potential_);
104 >      atom2_->addParticlePot(potential_);
105 >      atom3_->addParticlePot(potential_);
106 >      atom4_->addParticlePot(potential_);
107 >    }
108      
109      angle = acos(cos_phi) /M_PI * 180.0;    
110    }  

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