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#include "math/Triangle.hpp" |
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#include "math/SeqRandNumGen.hpp" |
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using namespace std; |
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namespace OpenMD { |
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/** |
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* @class LangevinHullForceManager |
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* Force manager for NPT Langevin Hull Dynamics |
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* applying friction and random forces as well as torques. |
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* Stochasitc force is determined by area of surface triangles |
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* on the convex hull. See: Kohanoff et al. CHEMPHYSCHEM 2005, 6, 1848-1852. |
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* Force manager for NPT Langevin Hull Dynamics applying friction |
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* and random forces as well as torques. Stochastic force is |
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* determined by the area of surface triangles on the convex hull. |
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* See: Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011), |
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* and Kohanoff et al. CHEMPHYSCHEM 6, 1848-1852 (2005). |
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*/ |
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class LangevinHullForceManager : public ForceManager{ |
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virtual void postCalculation(); |
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private: |
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std::vector<Vector3d> genTriangleForces(int nTriangles, RealType variance); |
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vector<Vector3d> genTriangleForces(int nTriangles, RealType variance); |
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Globals* simParams; |
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SeqRandNumGen randNumGen_; |
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Velocitizer* veloMunge; |
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RealType dt_; |
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RealType targetTemp_; |
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RealType targetPressure_; |
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RealType viscosity_; |
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RealType variance_; |
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enum HullTypeEnum { |
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enum HullTypeEnum { |
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hullConvex, |
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hullAlphaShape, |
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hullUnknown |
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}; |
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std::map<std::string, HullTypeEnum> stringToEnumMap_; |
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map<string, HullTypeEnum> stringToEnumMap_; |
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HullTypeEnum hullType_; |
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bool doThermalCoupling_; |
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bool doPressureCoupling_; |
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Hull* surfaceMesh_; |
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std::vector<StuntDouble*> localSites_; |
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vector<StuntDouble*> localSites_; |
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}; |
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} //end namespace OpenMD |
