NAMD
ComputeLonepairsCUDAKernel.h
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1 #ifndef COMPUTELONEPAIRSCUDAKERNEL_H
2 #define COMPUTELONEPAIRSCUDAKERNEL_H
3 
4 #include "ComputeLonepairsCUDA.h"
5 
6 #if defined(NAMD_CUDA) || defined(NAMD_HIP)
7 
8 void repositionRelative(
9  double* d_pos_x,
10  double* d_pos_y,
11  double* d_pos_z,
12  const ComputeLonepairsCUDA::LonepairRelative* d_lprelative_list,
13  size_t lprelative_list_size,
14  cudaStream_t stream);
15 
16 void repositionBisector(
17  double* d_pos_x,
18  double* d_pos_y,
19  double* d_pos_z,
20  const ComputeLonepairsCUDA::LonepairBisector* d_lpbisector_list,
21  size_t lpbisector_list_size,
22  cudaStream_t stream);
23 
24 void repositionColinear(
25  double* d_pos_x,
26  double* d_pos_y,
27  double* d_pos_z,
28  const ComputeLonepairsCUDA::LonepairColinear* d_lpcolinear_list,
29  size_t lpcolinear_list_size,
30  cudaStream_t stream);
31 
32 void redistributeForceRelative(
33  double* d_f_normal_x,
34  double* d_f_normal_y,
35  double* d_f_normal_z,
36  double* d_f_nbond_x,
37  double* d_f_nbond_y,
38  double* d_f_nbond_z,
39  double* d_f_slow_x,
40  double* d_f_slow_y,
41  double* d_f_slow_z,
42  cudaTensor* d_virial_normal,
43  cudaTensor* d_virial_nbond,
44  cudaTensor* d_virial_slow,
45  const double* d_pos_x,
46  const double* d_pos_y,
47  const double* d_pos_z,
48  const int maxForceNumber,
49  const int doVirial,
50  const ComputeLonepairsCUDA::LonepairRelative* d_lprelative_list,
51  size_t lprelative_list_size,
52  cudaStream_t stream);
53 
54 void redistributeForceBisector(
55  double* d_f_normal_x,
56  double* d_f_normal_y,
57  double* d_f_normal_z,
58  double* d_f_nbond_x,
59  double* d_f_nbond_y,
60  double* d_f_nbond_z,
61  double* d_f_slow_x,
62  double* d_f_slow_y,
63  double* d_f_slow_z,
64  cudaTensor* d_virial_normal,
65  cudaTensor* d_virial_nbond,
66  cudaTensor* d_virial_slow,
67  const double* d_pos_x,
68  const double* d_pos_y,
69  const double* d_pos_z,
70  const int maxForceNumber,
71  const int doVirial,
72  const ComputeLonepairsCUDA::LonepairBisector* d_lpbisector_list,
73  size_t lpbisector_list_size,
74  cudaStream_t stream);
75 
76 void redistributeForceColinear(
77  double* d_f_normal_x,
78  double* d_f_normal_y,
79  double* d_f_normal_z,
80  double* d_f_nbond_x,
81  double* d_f_nbond_y,
82  double* d_f_nbond_z,
83  double* d_f_slow_x,
84  double* d_f_slow_y,
85  double* d_f_slow_z,
86  cudaTensor* d_virial_normal,
87  cudaTensor* d_virial_nbond,
88  cudaTensor* d_virial_slow,
89  const double* d_pos_x,
90  const double* d_pos_y,
91  const double* d_pos_z,
92  const int maxForceNumber,
93  const int doVirial,
94  const ComputeLonepairsCUDA::LonepairColinear* d_lpcolinear_list,
95  size_t lpcolinear_list_size,
96  cudaStream_t stream);
97 
98 #endif // NAMD_CUDA
99 #endif // COMPUTELONEPAIRSCUDAKERNEL_H
redistributeForceColinear
void redistributeForceColinear(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, const ComputeLonepairsCUDA::LonepairColinear *d_lpcolinear_list, size_t lpcolinear_list_size, cudaStream_t stream)
repositionColinear
void repositionColinear(double *d_pos_x, double *d_pos_y, double *d_pos_z, const ComputeLonepairsCUDA::LonepairColinear *d_lpcolinear_list, size_t lpcolinear_list_size, cudaStream_t stream)
repositionBisector
void repositionBisector(double *d_pos_x, double *d_pos_y, double *d_pos_z, const ComputeLonepairsCUDA::LonepairBisector *d_lpbisector_list, size_t lpbisector_list_size, cudaStream_t stream)
redistributeForceBisector
void redistributeForceBisector(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, const ComputeLonepairsCUDA::LonepairBisector *d_lpbisector_list, size_t lpbisector_list_size, cudaStream_t stream)
redistributeForceRelative
void redistributeForceRelative(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, const ComputeLonepairsCUDA::LonepairRelative *d_lprelative_list, size_t lprelative_list_size, cudaStream_t stream)
repositionRelative
void repositionRelative(double *d_pos_x, double *d_pos_y, double *d_pos_z, const ComputeLonepairsCUDA::LonepairRelative *d_lprelative_list, size_t lprelative_list_size, cudaStream_t stream)
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