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Cleaned up the API of amoeba and hippo to remove unncessary arguments

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Trung Nguyen
2021-10-04 14:40:58 -05:00
parent 0f0f6a51de
commit 79fbbd4f33
8 changed files with 135 additions and 517 deletions
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64
lib/gpu/lal_amoeba_ext.cpp
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@ -134,58 +134,28 @@ int** amoeba_gpu_compute_multipole_real(const int ago, const int inum_full,
cpu_time, success, aewald, felec, off2, host_q, boxlo, prd, tep_ptr);
}
int** amoeba_gpu_compute_udirect2b(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *host_amtype, int *host_amgroup, double **host_rpole,
void amoeba_gpu_compute_udirect2b(int *host_amtype, int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp,
double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, int *nspecial15, tagint** special15,
const bool eflag, const bool vflag, const bool eatom,
const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time,
bool &success, const double aewald, const double off2, double *host_q,
double *boxlo, double *prd, void **fieldp_ptr) {
return AMOEBAMF.compute_udirect2b(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, nullptr,
sublo, subhi, tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, aewald, off2, host_q, boxlo, prd, fieldp_ptr);
const double aewald, const double off2, void **fieldp_ptr) {
AMOEBAMF.compute_udirect2b(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, nullptr,
aewald, off2, fieldp_ptr);
}
int** amoeba_gpu_compute_umutual2b(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *host_amtype, int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp,
double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, int *nspecial15, tagint** special15,
const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time,
bool &success, const double aewald, const double off2, double *host_q,
double *boxlo, double *prd, void **fieldp_ptr) {
return AMOEBAMF.compute_umutual2b(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, nullptr,
sublo, subhi, tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, aewald, off2, host_q, boxlo, prd, fieldp_ptr);
void amoeba_gpu_compute_umutual2b(int *host_amtype, int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp,
const double aewald, const double off2, void **fieldp_ptr) {
AMOEBAMF.compute_umutual2b(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, nullptr,
aewald, off2, fieldp_ptr);
}
int** amoeba_gpu_compute_polar_real(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type,
int *host_amtype, int *host_amgroup,
double **host_rpole, double **host_uind, double **host_uinp,
double *sublo, double *subhi, tagint *tag, int **nspecial,
tagint **special, int *nspecial15, tagint** special15,
const bool eflag, const bool vflag, const bool eatom,
const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time,
bool &success, const double aewald, const double felec, const double off2,
double *host_q, double *boxlo, double *prd, void **tep_ptr) {
return AMOEBAMF.compute_polar_real(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, nullptr,
sublo, subhi, tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, aewald, felec, off2, host_q, boxlo, prd, tep_ptr);
void amoeba_gpu_compute_polar_real(int *host_amtype, int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp,
const bool eflag_in, const bool vflag_in,
const bool eatom, const bool vatom,
const double aewald, const double felec, const double off2,
void **tep_ptr) {
AMOEBAMF.compute_polar_real(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, nullptr,
eflag_in, vflag_in, eatom, vatom, aewald, felec, off2, tep_ptr);
}
double amoeba_gpu_bytes() {