CudaComputeGBISKernel.h

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#ifndef CUDACOMPUTEGBISKERNEL_H
#define CUDACOMPUTEGBISKERNEL_H
#if defined(NAMD_CUDA) || defined(NAMD_HIP)

class CudaComputeGBISKernel {
private:

  int deviceID;

  float* intRad0;
  int intRad0Size;

  float* intRadS;
  int intRadSSize;

  float* psiSum;
  int psiSumSize;

  float* bornRad;
  int bornRadSize;

  float* dEdaSum;
  int dEdaSumSize;

  float* dHdrPrefix;
  int dHdrPrefixSize;

public:
        CudaComputeGBISKernel(int deviceID);
        ~CudaComputeGBISKernel();

        void updateIntRad(const int atomStorageSize, float* intRad0H, float* intRadSH,
                cudaStream_t stream);

  void updateBornRad(const int atomStorageSize, float* bornRadH, cudaStream_t stream);

  void update_dHdrPrefix(const int atomStorageSize, float* dHdrPrefixH, cudaStream_t stream);

        void GBISphase1(CudaTileListKernel& tlKernel, const int atomStorageSize,
                const float3 lata, const float3 latb, const float3 latc, const float a_cut, float* h_psiSum,
        cudaStream_t stream);

  void GBISphase2(CudaTileListKernel& tlKernel, const int atomStorageSize,
    const bool doEnergy, const bool doSlow,
    const float3 lata, const float3 latb, const float3 latc,
    const float r_cut, const float scaling, const float kappa, const float smoothDist,
    const float epsilon_p, const float epsilon_s,
    float4* d_forces,
    float* h_dEdaSum, cudaStream_t stream);

  void GBISphase3(CudaTileListKernel& tlKernel, const int atomStorageSize,
    const float3 lata, const float3 latb, const float3 latc, const float a_cut,
    float4* d_forces,
    cudaStream_t stream);

};

#endif // NAMD_CUDA
#endif //CUDACOMPUTEGBISKERNEL_H