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Comparing branches/development/src/primitives/GhostBend.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1712 by gezelter, Sat May 19 13:30:21 2012 UTC

# Line 36 | Line 36
36   * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37   * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38   * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 < * [4]  Vardeman & Gezelter, in progress (2009).                        
39 > * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40 > * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41   */
42  
43   #include "primitives/GhostBend.hpp"
# Line 44 | Line 45 | namespace OpenMD {
45   namespace OpenMD {
46  
47    /**@todo still a lot left to improve*/
48 <  void GhostBend::calcForce(RealType& angle) {
48 >  void GhostBend::calcForce(RealType& angle, bool doParticlePot) {
49      DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom2_);
50      
51      Vector3d pos1 = atom1_->getPos();
# Line 94 | Line 95 | namespace OpenMD {
95      ghostAtom->addFrc(-force1);
96  
97      ghostAtom->addTrq( cross(r23, force3) );    
98 +    if(doParticlePot) {
99 +      atom1_->addParticlePot(potential_);
100 +      ghostAtom->addParticlePot(potential_);
101 +    }
102  
98 –    atom1_->addParticlePot(potential_);
99 –    ghostAtom->addParticlePot(potential_);
100 –
103      angle = theta /M_PI * 180.0;
104    
105    }  

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