ComputeLonepairsCUDA.h

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#ifndef COMPUTELONEPAIRSCUDA_H
#define COMPUTELONEPAIRSCUDA_H

#include "CudaUtils.h"
#include "CudaRecord.h"
#include <vector>

#if defined(NAMD_CUDA) || defined(NAMD_HIP)

class AtomMap;
class HomePatch;

class ComputeLonepairsCUDA {
public:
  struct LonepairColinear {
    int i_soaid; // SOA ID of the lone pair "atom" i
    int j_soaid; // SOA ID of the host atom j
    int k_soaid; // SOA ID of the host atom k
    double distance;
    double scale_factor;
  };

  struct LonepairRelative {
    int i_soaid; // SOA ID of the lone pair "atom" i
    int j_soaid; // SOA ID of the host atom j
    int k_soaid; // SOA ID of the host atom k
    int l_soaid; // SOA ID of the host atom l
    double dcosa;
    double dsinacost;
    double dsinasint;
  };

  struct LonepairBisector {
    int i_soaid; // SOA ID of the lone pair "atom" i
    int j_soaid; // SOA ID of the host atom j
    int k_soaid; // SOA ID of the host atom k
    int l_soaid; // SOA ID of the host atom l
    double dcosa;
    double dsinacost;
    double dsinasint;
  };

  ComputeLonepairsCUDA();
  ~ComputeLonepairsCUDA();
  // /*!
  //  * @brief Prepare the device lone pair lists from lphosts in the Molecule class
  //  */
  // void initializeLonepairs(Lphost* lphost, size_t lphostsize);
  void updateAtoms(
    std::vector<HomePatch*> patchList,
    std::vector<AtomMap*> &atomMapsList,
    const std::vector<CudaLocalRecord> &localRecords,
    const int* h_globalToLocalID, cudaStream_t stream);
  void reposition(
    double*  d_pos_x,
    double*  d_pos_y,
    double*  d_pos_z,
    cudaStream_t stream) const;
  void redistributeForce(
    double*        d_f_normal_x,
    double*        d_f_normal_y,
    double*        d_f_normal_z,
    double*        d_f_nbond_x,
    double*        d_f_nbond_y,
    double*        d_f_nbond_z,
    double*        d_f_slow_x,
    double*        d_f_slow_y,
    double*        d_f_slow_z,
    cudaTensor*    d_virial_normal,
    cudaTensor*    d_virial_nbond,
    cudaTensor*    d_virial_slow,
    const double*  d_pos_x,
    const double*  d_pos_y,
    const double*  d_pos_z,
    const int      maxForceNumber,
    const int      doVirial,
    cudaStream_t stream) const;
private:
  LonepairColinear* d_lpcolinear_list;
  size_t lpcolinear_list_size;
  LonepairRelative* d_lprelative_list;
  size_t lprelative_list_size;
  LonepairBisector* d_lpbisector_list;
  size_t lpbisector_list_size;
};

#endif // NAMD_CUDA
#endif // COMPUTELONEPAIRSCUDA_H