libhoomd/updaters_gpu/TwoStepNPTRigidGPU.h

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   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: ndtrung
  51
  52 #include "TwoStepNPTRigid.h"
  53
  54 #ifndef __TWO_STEP_NPT_RIGID_GPU_H__
  55 #define __TWO_STEP_NPT_RIGID_GPU_H__
  56
  57 /*! \file TwoStepNPTRigidGPU.h
  58     \brief Declares the TwoStepNPTRigidGPU class
  59 */
  60
  61 #ifdef NVCC
  62 #error This header cannot be compiled by nvcc
  63 #endif
  64
  65 //! Integrates part of the system forward in two steps in the NPT ensemble on the GPU
  66 /*! Implements velocity-verlet NVT integration through the IntegrationMethodTwoStep interface, runs on the GPU
  67
  68     \ingroup updaters
  69 */
  70 class TwoStepNPTRigidGPU : public TwoStepNPTRigid
  71     {
  72     public:
  73         //! Constructs the integration method and associates it with the system
  74         TwoStepNPTRigidGPU(boost::shared_ptr<SystemDefinition> sysdef,
  75                             boost::shared_ptr<ParticleGroup> group,
  76                             boost::shared_ptr<ComputeThermo> thermo_group,
  77                             boost::shared_ptr<ComputeThermo> thermo_all,
  78                             Scalar tau,
  79                             Scalar tauP,
  80                             boost::shared_ptr<Variant> T,
  81                             boost::shared_ptr<Variant> P,
  82                             bool skip_restart=false);
  83
  84         virtual ~TwoStepNPTRigidGPU() {};
  85
  86         //! Performs the first step of the integration
  87         virtual void integrateStepOne(unsigned int timestep);
  88
  89         //! Performs the second step of the integration
  90         virtual void integrateStepTwo(unsigned int timestep);
  91
  92     protected:
  93         GPUArray<Scalar> m_partial_Ksum_t;  //!< Translational kinetic energy per body
  94         GPUArray<Scalar> m_partial_Ksum_r;  //!< Rotational kinetic energy per body
  95         GPUArray<Scalar> m_Ksum_t;          //!< Translational kinetic energy
  96         GPUArray<Scalar> m_Ksum_r;          //!< Rotational kinetic energy
  97         GPUArray<Scalar4> m_new_box;        //!< New box size
  98         GPUArray<Scalar> m_partial_sum_virial_rigid;  //!< Partial sum for first pass reduction
  99         GPUArray<Scalar> m_sum_virial_rigid;  //!< Total sum of virial on the GPU
 100
 101         unsigned int m_block_size;        //!< Block size to launch on the GPU (must be a power of two)
 102         unsigned int m_group_num_blocks;  //!< Number of blocks of \a block_size to launch when updating the group
 103         unsigned int m_full_num_blocks;   //!< Number of blocks to launch when updating all particles
 104         GPUArray<Scalar> m_partial_sum2K;  //!< Partial sums from the first pass reduction
 105         GPUArray<Scalar> m_sum2K;          //!< Total sum of 2K on the GPU
 106         GPUArray<Scalar> m_partial_sumW;   //!< Partial sums for the first pass reduction of W
 107         GPUArray<Scalar> m_sumW;           //!< Total sum of W on the GPU
 108
 109     };
 110
 111 //! Exports the TwoStepNPTRigidGPU class to python
 112 void export_TwoStepNPTRigidGPU();
 113
 114 #endif // #ifndef __TWO_STEP_NPT_RIGID_GPU_H__