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

Comparing branches/development/src/primitives/Torsion.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/Torsion.hpp"
# Line 47 | 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 98 | 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    }  

Diff Legend

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