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

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This commit is contained in:
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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84
lib/gpu/lal_base_amoeba.cpp
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@ -487,35 +487,15 @@ int** BaseAmoebaT::compute_multipole_real(const int ago, const int inum_full,
// of the permanent field
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
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,
void BaseAmoebaT::compute_udirect2b(int *host_amtype, int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp, double *host_pval,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag_in, const bool vflag_in,
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_polar,
double *host_q, double *boxlo, double *prd,
void** fieldp_ptr) {
// reallocate per-atom arrays, transfer data from the host
// and build the neighbor lists if needed
int** firstneigh = nullptr;
// all the necessary data arrays are already copied from host to device
cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, host_pval);
atom->add_extra_data();
// ------------------- Resize _fieldp array ------------------------
if (inum_full>_max_fieldp_size) {
_max_fieldp_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
_fieldp.resize(_max_fieldp_size*8);
}
*fieldp_ptr=_fieldp.host.begin();
_off2_polar = off2_polar;
@ -525,8 +505,6 @@ int** BaseAmoebaT::compute_udirect2b(const int ago, const int inum_full,
// copy field and fieldp from device to host (_fieldp store both arrays, one after another)
_fieldp.update_host(_max_fieldp_size*8,false);
return firstneigh; //nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
@ -534,35 +512,15 @@ int** BaseAmoebaT::compute_udirect2b(const int ago, const int inum_full,
// of the induced field
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
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,
void BaseAmoebaT::compute_umutual2b(int *host_amtype, int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp, double *host_pval,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag_in, const bool vflag_in,
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_polar,
double *host_q, double *boxlo, double *prd,
void** fieldp_ptr) {
// reallocate per-atom arrays, transfer extra data from the host
// and build the neighbor lists if needed
int** firstneigh = nullptr;
// all the necessary data arrays are already copied from host to device
cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, host_pval);
atom->add_extra_data();
// ------------------- Resize _fieldp array ------------------------
if (inum_full>_max_fieldp_size) {
_max_fieldp_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
_fieldp.resize(_max_fieldp_size*8);
}
*fieldp_ptr=_fieldp.host.begin();
_off2_polar = off2_polar;
@ -572,41 +530,25 @@ int** BaseAmoebaT::compute_umutual2b(const int ago, const int inum_full,
// copy field and fieldp from device to host (_fieldp store both arrays, one after another)
_fieldp.update_host(_max_fieldp_size*8,false);
return firstneigh; //nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute polar real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
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_pval,
double *sublo, double *subhi, tagint *tag,
int **nspecial, tagint **special,
int *nspecial15, tagint **special15,
const bool eflag_in, const bool vflag_in,
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_polar, double *host_q,
double *boxlo, double *prd, void **tep_ptr) {
void BaseAmoebaT::compute_polar_real(int *host_amtype, int *host_amgroup,
double **host_rpole, double **host_uind,
double **host_uinp, double *host_pval,
const bool eflag_in, const bool vflag_in,
const bool eatom, const bool vatom,
const double aewald, const double felec,
const double off2_polar, void **tep_ptr) {
int** firstneigh = nullptr;
cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, host_pval);
atom->add_extra_data();
// ------------------- Resize _tep array ------------------------
if (inum_full>_max_tep_size) {
_max_tep_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
_tep.resize(_max_tep_size*4);
}
*tep_ptr=_tep.host.begin();
_off2_polar = off2_polar;
@ -624,8 +566,6 @@ int** BaseAmoebaT::compute_polar_real(const int ago, const int inum_full,
// copy tep from device to host
_tep.update_host(_max_tep_size*4,false);
return firstneigh; // nbor->host_jlist.begin()-host_start;
}
template <class numtyp, class acctyp>