libhoomd/updaters_gpu/TwoStepBDNVTGPU.h

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   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: joaander
  51
  52 #include "TwoStepBDNVT.h"
  53
  54 #ifndef __TWO_STEP_BDNVT_GPU_H__
  55 #define __TWO_STEP_BDNVT_GPU_H__
  56
  57 /*! \file TwoStepBDNVTGPU.h
  58     \brief Declares the TwoStepBDNVTGPU 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 NVT ensemble (via brownian dynamics)
  66 /*! Implements velocity-verlet NVE integration with additional brownian dynamics forces through the
  67     IntegrationMethodTwoStep interface, runs on the GPU.
  68
  69     This class must inherit from TwoStepBDNVT so that it has that interface. However, is based off of the NVE
  70     integration base routines. Rather than doing some evil multiple inheritance here, the integrateStepOne() from
  71     TwoStepNVEGPU will simply be duplicated here.
  72
  73     In order to implement integrateStepTwo with the added BD forces, integrateStepTwo needs is reimplemened for
  74     BDNVT.
  75
  76     \ingroup updaters
  77 */
  78 class TwoStepBDNVTGPU : public TwoStepBDNVT
  79     {
  80     public:
  81         //! Constructs the integration method and associates it with the system
  82         TwoStepBDNVTGPU(boost::shared_ptr<SystemDefinition> sysdef,
  83                         boost::shared_ptr<ParticleGroup> group,
  84                         boost::shared_ptr<Variant> T,
  85                         unsigned int seed,
  86                         bool gamma_diam,
  87                         const std::string& suffix = std::string(""));
  88         virtual ~TwoStepBDNVTGPU() {};
  89
  90         //! Performs the first step of the integration
  91         virtual void integrateStepOne(unsigned int timestep);
  92
  93         //! Performs the second step of the integration
  94         virtual void integrateStepTwo(unsigned int timestep);
  95
  96     protected:
  97         unsigned int m_block_size;              //!< block size for partial sum memory
  98         unsigned int m_num_blocks;              //!< number of memory blocks reserved for partial sum memory
  99         GPUArray<Scalar> m_partial_sum1;         //!< memory space for partial sum over bd energy transfers
 100         GPUArray<Scalar> m_sum;                  //!< memory space for sum over bd energy transfers
 101     };
 102
 103 //! Exports the TwoStepBDNVTGPU class to python
 104 void export_TwoStepBDNVTGPU();
 105
 106 #endif // #ifndef __TWO_STEP_BDNVT_GPU_H__