ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/primitives/GhostBend.cpp
(Generate patch)

Comparing:
trunk/src/primitives/GhostBend.cpp (file contents), Revision 1459 by gezelter, Tue Jul 6 21:23:46 2010 UTC vs.
branches/development/src/primitives/GhostBend.cpp (file contents), Revision 1850 by gezelter, Wed Feb 20 15:39:39 2013 UTC

# Line 35 | Line 35
35   *                                                                      
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).                        
38 > * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
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 "config.h"
44 + #include <cmath>
45   #include "primitives/GhostBend.hpp"
46   #include "primitives/DirectionalAtom.hpp"
47   namespace OpenMD {
48  
49    /**@todo still a lot left to improve*/
50 <  void GhostBend::calcForce(RealType& angle) {
50 >  void GhostBend::calcForce(RealType& angle, bool doParticlePot) {
51      DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom2_);
52      
53      Vector3d pos1 = atom1_->getPos();
# Line 94 | Line 97 | namespace OpenMD {
97      ghostAtom->addFrc(-force1);
98  
99      ghostAtom->addTrq( cross(r23, force3) );    
100 +    if(doParticlePot) {
101 +      atom1_->addParticlePot(potential_);
102 +      ghostAtom->addParticlePot(potential_);
103 +    }
104  
98 –    atom1_->addParticlePot(potential_);
99 –    ghostAtom->addParticlePot(potential_);
100 –
105      angle = theta /M_PI * 180.0;
106    
107    }  

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines