| 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 |
+ |
|
| 46 |
|
#include "primitives/Torsion.hpp" |
| 47 |
|
|
| 48 |
|
namespace OpenMD { |
| 51 |
|
TorsionType *tt) : |
| 52 |
|
atom1_(atom1), atom2_(atom2), atom3_(atom3), atom4_(atom4), torsionType_(tt) { } |
| 53 |
|
|
| 54 |
< |
void Torsion::calcForce(RealType& angle) { |
| 54 |
> |
void Torsion::calcForce(RealType& angle, bool doParticlePot) { |
| 55 |
|
|
| 56 |
|
Vector3d pos1 = atom1_->getPos(); |
| 57 |
|
Vector3d pos2 = atom2_->getPos(); |
| 102 |
|
atom3_->addFrc(f3 - f2); |
| 103 |
|
atom4_->addFrc(-f3); |
| 104 |
|
|
| 105 |
< |
atom1_->addParticlePot(potential_); |
| 106 |
< |
atom2_->addParticlePot(potential_); |
| 107 |
< |
atom3_->addParticlePot(potential_); |
| 108 |
< |
atom4_->addParticlePot(potential_); |
| 105 |
> |
if (doParticlePot) { |
| 106 |
> |
atom1_->addParticlePot(potential_); |
| 107 |
> |
atom2_->addParticlePot(potential_); |
| 108 |
> |
atom3_->addParticlePot(potential_); |
| 109 |
> |
atom4_->addParticlePot(potential_); |
| 110 |
> |
} |
| 111 |
|
|
| 112 |
|
angle = acos(cos_phi) /M_PI * 180.0; |
| 113 |
|
} |
