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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
View File

@ -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);

18
lib/gpu/lal_base_amoeba.cpp
View File

@ -341,7 +341,7 @@ template <class numtyp, class acctyp>
int** BaseAmoebaT::precompute(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 **host_uind, double **host_uinp, double *host_pval,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
@ -433,7 +433,7 @@ template <class numtyp, class acctyp>
int** BaseAmoebaT::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,
int *host_amgroup, double **host_rpole, double *host_pval,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
@ -474,7 +474,7 @@ int** BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full,
int** firstneigh = nullptr;
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
nullptr, nullptr, sublo, subhi, tag,
nullptr, nullptr, nullptr, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
@ -522,7 +522,7 @@ int** BaseAmoebaT::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,
double **host_uind, double **host_uinp,
double **host_uind, double **host_uinp, double *host_pval,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
@ -555,7 +555,7 @@ int** BaseAmoebaT::compute_udirect2b(const int ago, const int inum_full,
int** firstneigh = nullptr;
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
host_uind, host_uinp, sublo, subhi, tag,
host_uind, host_uinp, nullptr, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
@ -596,7 +596,7 @@ int** BaseAmoebaT::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 **host_uind, double **host_uinp, double *host_pval,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
@ -629,7 +629,7 @@ int** BaseAmoebaT::compute_umutual2b(const int ago, const int inum_full,
int** firstneigh = nullptr;
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
host_uind, host_uinp, sublo, subhi, tag,
host_uind, host_uinp, nullptr, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,
@ -669,7 +669,7 @@ int** BaseAmoebaT::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 **host_uind, double **host_uinp, double *host_pval,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
@ -710,7 +710,7 @@ int** BaseAmoebaT::compute_polar_real(const int ago, const int inum_full,
int** firstneigh = nullptr;
firstneigh = precompute(ago, inum_full, nall, host_x, host_type,
host_amtype, host_amgroup, host_rpole,
host_uind, host_uinp, sublo, subhi, tag,
host_uind, host_uinp, nullptr, sublo, subhi, tag,
nspecial, special, nspecial15, special15,
eflag_in, vflag_in, eatom, vatom,
host_start, ilist, jnum, cpu_time,

10
lib/gpu/lal_base_amoeba.h
View File

@ -134,7 +134,7 @@ class BaseAmoeba {
virtual int** precompute(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,
double **host_uinp, double *host_pval, double *sublo, double *subhi,
tagint *tag, int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag, const bool vflag,
@ -145,7 +145,7 @@ class BaseAmoeba {
/// Compute multipole real-space with device neighboring
virtual int** 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, double *sublo, double *subhi,
int *host_amgroup, double **host_rpole, double *host_pval, double *sublo, double *subhi,
tagint *tag, int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag, const bool vflag,
@ -158,7 +158,7 @@ class BaseAmoeba {
virtual int** 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,
double **host_uind, double **host_uinp,
double **host_uind, double **host_uinp, double *host_pval,
double *sublo, double *subhi,
tagint *tag, int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
@ -172,7 +172,7 @@ class BaseAmoeba {
virtual int** 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 **host_uind, double **host_uinp, double *host_pval,
double *sublo, double *subhi,
tagint *tag, int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
@ -186,7 +186,7 @@ class BaseAmoeba {
virtual int** 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,
double **host_uinp, double *host_pval, double *sublo, double *subhi,
tagint *tag, int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag, const bool vflag,