| 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 |
|
/** |
| 54 |
|
#include "integrators/Integrator.hpp" |
| 55 |
|
#include "integrators/RotationAlgorithm.hpp" |
| 56 |
|
#include "constraints/Rattle.hpp" |
| 57 |
+ |
#include "utils/ProgressBar.hpp" |
| 58 |
|
namespace OpenMD { |
| 59 |
|
|
| 60 |
|
/** |
| 104 |
|
|
| 105 |
|
private: |
| 106 |
|
|
| 107 |
< |
virtual void calcForce(bool needPotential, bool needStress); |
| 107 |
> |
virtual void calcForce(); |
| 108 |
|
|
| 109 |
|
virtual void moveA() = 0; |
| 110 |
|
|
| 116 |
|
|
| 117 |
|
virtual StatWriter* createStatWriter(); |
| 118 |
|
|
| 119 |
+ |
ProgressBar* progressBar; |
| 120 |
+ |
|
| 121 |
|
}; |
| 122 |
|
|
| 123 |
|
} //end namespace OpenMD |