| 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) { |
| 51 |
< |
DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atom2_); |
| 50 |
> |
void GhostBend::calcForce(RealType& angle, bool doParticlePot) { |
| 51 |
> |
DirectionalAtom* ghostAtom = static_cast<DirectionalAtom*>(atoms_[1]); |
| 52 |
|
|
| 53 |
< |
Vector3d pos1 = atom1_->getPos(); |
| 53 |
> |
Vector3d pos1 = atoms_[0]->getPos(); |
| 54 |
|
Vector3d pos2 = ghostAtom->getPos(); |
| 55 |
|
|
| 56 |
|
Vector3d r21 = pos1 - pos2; |
| 93 |
|
|
| 94 |
|
// Total force in current bend is zero |
| 95 |
|
|
| 96 |
< |
atom1_->addFrc(force1); |
| 96 |
> |
atoms_[0]->addFrc(force1); |
| 97 |
|
ghostAtom->addFrc(-force1); |
| 98 |
|
|
| 99 |
|
ghostAtom->addTrq( cross(r23, force3) ); |
| 100 |
+ |
if(doParticlePot) { |
| 101 |
+ |
atoms_[0]->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 |
|
} |
