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Comparing branches/development/src/primitives/Bend.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/Bend.hpp"
# Line 44 | Line 45 | namespace OpenMD {
45   namespace OpenMD {
46    
47    /**@todo still a lot left to improve*/
48 <  void Bend::calcForce(RealType& angle) {
48 >  void Bend::calcForce(RealType& angle, bool doParticlePot) {
49      Vector3d pos1 = atom1_->getPos();
50      Vector3d pos2 = atom2_->getPos();
51      Vector3d pos3 = atom3_->getPos();
# Line 94 | Line 95 | namespace OpenMD {
95      atom2_->addFrc(force2);
96      atom3_->addFrc(force3);
97  
98 <    atom1_->addParticlePot(potential_);
99 <    atom2_->addParticlePot(potential_);
100 <    atom3_->addParticlePot(potential_);
98 >    if (doParticlePot) {
99 >      atom1_->addParticlePot(potential_);
100 >      atom2_->addParticlePot(potential_);
101 >      atom3_->addParticlePot(potential_);
102 >    }
103    
104      angle = theta /M_PI * 180.0;
105    }

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