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Changed to the API of BaseAmoeba to reduce duplicates in hippo

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This commit is contained in:
Trung Nguyen
2021-09-28 17:39:55 -05:00
parent b874feb127
commit 98a2b67292
3 changed files with 19 additions and 36 deletions
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27
lib/gpu/lal_amoeba_ext.cpp
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@ -116,24 +116,7 @@ int amoeba_gpu_init(const int ntypes, const int max_amtype, const int max_amclas
void amoeba_gpu_clear() {
AMOEBAMF.clear();
}
/*
int** amoeba_gpu_compute_dispersion_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 *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) {
return AMOEBAMF.compute_dispersion_real(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, sublo, subhi,
tag, nspecial, special, nspecial15, special15,
eflag, vflag, eatom, vatom, host_start, ilist, jnum,
cpu_time, success, aewald, off2, host_q, boxlo, prd);
}
*/
int** amoeba_gpu_compute_multipole_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,
@ -145,7 +128,7 @@ int** amoeba_gpu_compute_multipole_real(const int ago, const int inum_full,
bool &success, const double aewald, const double felec, const double off2,
double *host_q, double *boxlo, double *prd, void **tep_ptr) {
return AMOEBAMF.compute_multipole_real(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole, sublo, subhi,
host_amtype, host_amgroup, host_rpole, 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);
@ -163,7 +146,7 @@ int** amoeba_gpu_compute_udirect2b(const int ago, const int inum_full,
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,
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);
@ -181,7 +164,7 @@ int** amoeba_gpu_compute_umutual2b(const int ago, const int inum_full,
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,
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);
@ -199,7 +182,7 @@ int** amoeba_gpu_compute_polar_real(const int ago, const int inum_full,
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,
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);