| 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). |
| 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 |
|
*/ |
| 51 |
|
#include "math/Triangle.hpp" |
| 52 |
|
#include "math/SeqRandNumGen.hpp" |
| 53 |
|
|
| 54 |
+ |
using namespace std; |
| 55 |
|
namespace OpenMD { |
| 56 |
|
|
| 57 |
|
/** |
| 58 |
|
* @class LangevinHullForceManager |
| 59 |
< |
* Force manager for NPT Langevin Hull Dynamics |
| 60 |
< |
* applying friction and random forces as well as torques. |
| 61 |
< |
* Stochasitc force is determined by area of surface triangles |
| 62 |
< |
* on the convex hull. See: Kohanoff et al. CHEMPHYSCHEM 2005, 6, 1848-1852. |
| 59 |
> |
* Force manager for NPT Langevin Hull Dynamics applying friction |
| 60 |
> |
* and random forces as well as torques. Stochastic force is |
| 61 |
> |
* determined by the area of surface triangles on the convex hull. |
| 62 |
> |
* See: Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011), |
| 63 |
> |
* and Kohanoff et al. CHEMPHYSCHEM 6, 1848-1852 (2005). |
| 64 |
|
*/ |
| 65 |
|
class LangevinHullForceManager : public ForceManager{ |
| 66 |
|
|
| 67 |
|
public: |
| 68 |
|
LangevinHullForceManager(SimInfo * info); |
| 69 |
+ |
virtual ~LangevinHullForceManager(); |
| 70 |
|
|
| 71 |
|
protected: |
| 72 |
|
virtual void postCalculation(); |
| 73 |
|
|
| 74 |
|
private: |
| 75 |
< |
std::vector<Vector3d> genTriangleForces(int nTriangles, RealType variance); |
| 76 |
< |
|
| 75 |
> |
vector<Vector3d> genTriangleForces(int nTriangles, RealType variance); |
| 76 |
> |
|
| 77 |
|
Globals* simParams; |
| 78 |
|
SeqRandNumGen randNumGen_; |
| 79 |
|
Velocitizer* veloMunge; |
| 80 |
< |
|
| 80 |
> |
|
| 81 |
|
RealType dt_; |
| 82 |
|
RealType targetTemp_; |
| 83 |
|
RealType targetPressure_; |
| 84 |
|
RealType viscosity_; |
| 85 |
< |
|
| 85 |
> |
|
| 86 |
|
RealType variance_; |
| 87 |
< |
|
| 88 |
< |
enum HullTypeEnum { |
| 87 |
> |
|
| 88 |
> |
enum HullTypeEnum { |
| 89 |
|
hullConvex, |
| 90 |
|
hullAlphaShape, |
| 91 |
|
hullUnknown |
| 92 |
|
}; |
| 93 |
|
|
| 94 |
< |
std::map<std::string, HullTypeEnum> stringToEnumMap_; |
| 94 |
> |
map<string, HullTypeEnum> stringToEnumMap_; |
| 95 |
|
HullTypeEnum hullType_; |
| 93 |
– |
|
| 94 |
– |
|
| 96 |
|
|
| 97 |
+ |
bool doThermalCoupling_; |
| 98 |
+ |
bool doPressureCoupling_; |
| 99 |
+ |
|
| 100 |
|
Hull* surfaceMesh_; |
| 101 |
< |
std::vector<StuntDouble*> localSites_; |
| 101 |
> |
vector<StuntDouble*> localSites_; |
| 102 |
|
}; |
| 103 |
|
|
| 104 |
|
} //end namespace OpenMD |
