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root/OpenMD/branches/development/src/primitives/Inversion.cpp
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Comparing branches/development/src/primitives/Inversion.cpp (file contents):
Revision 1711 by gezelter, Tue Nov 22 20:38:56 2011 UTC vs.
Revision 1712 by gezelter, Sat May 19 13:30:21 2012 UTC

# Line 49 | Line 49 | namespace OpenMD {
49      atom1_(atom1), atom2_(atom2), atom3_(atom3), atom4_(atom4),
50      inversionType_(it) { }
51    
52 <  void Inversion::calcForce(RealType& angle) {
52 >  void Inversion::calcForce(RealType& angle, bool doParticlePot) {
53      
54      // In OpenMD's version of an inversion, the central atom
55      // comes first.  However, to get the planarity in a typical cosine
# Line 110 | Line 110 | namespace OpenMD {
110      atom4_->addFrc(-f2);
111      atom3_->addFrc(-f3);
112  
113 <    atom1_->addParticlePot(potential_);
114 <    atom2_->addParticlePot(potential_);
115 <    atom3_->addParticlePot(potential_);
116 <    atom4_->addParticlePot(potential_);
117 <
113 >    if (doParticlePot) {
114 >      atom1_->addParticlePot(potential_);
115 >      atom2_->addParticlePot(potential_);
116 >      atom3_->addParticlePot(potential_);
117 >      atom4_->addParticlePot(potential_);
118 >    }
119 >    
120      angle = acos(cos_phi) /M_PI * 180.0;
121    }
122  

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