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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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98
lib/gpu/lal_hippo.cpp
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@ -301,19 +301,9 @@ int HippoT::repulsion(const int eflag, const int vflag) {
// Reneighbor on GPU if necessary, and then compute dispersion real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** HippoT::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_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_disp,
double *host_q, double *boxlo, double *prd) {
int** HippoT::compute_dispersion_real(int *host_amtype, int *host_amgroup,
double **host_rpole, const double aewald,
const double off2_disp) {
// cast necessary data arrays from host to device
@ -475,21 +465,9 @@ int HippoT::multipole_real(const int eflag, const int vflag) {
// of the permanent field
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** HippoT::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_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,
void HippoT::compute_udirect2b(int *host_amtype, int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp, double* host_pval,
const double aewald, const double off2_polar,
double *host_q, double *boxlo, double *prd,
void** fieldp_ptr) {
// all the necessary data arrays are already copied from host to device
@ -497,12 +475,6 @@ int** HippoT::compute_udirect2b(const int ago, const int inum_full,
this->cast_extra_data(nullptr, nullptr, nullptr, host_uind, host_uinp, host_pval);
this->atom->add_extra_data();
// ------------------- Resize _fieldp array ------------------------
if (inum_full>this->_max_fieldp_size) {
this->_max_fieldp_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
this->_fieldp.resize(this->_max_fieldp_size*8);
}
*fieldp_ptr=this->_fieldp.host.begin();
this->_off2_polar = off2_polar;
@ -512,8 +484,6 @@ int** HippoT::compute_udirect2b(const int ago, const int inum_full,
// copy field and fieldp from device to host (_fieldp store both arrays, one after another)
this->_fieldp.update_host(this->_max_fieldp_size*8,false);
return nullptr; //nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
@ -562,33 +532,16 @@ int HippoT::udirect2b(const int eflag, const int vflag) {
// of the induced field
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** HippoT::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_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) {
void HippoT::compute_umutual2b(int *host_amtype, int *host_amgroup, double **host_rpole,
double **host_uind, double **host_uinp, double *host_pval,
const double aewald, const double off2_polar,
void** fieldp_ptr) {
// cast necessary data arrays from host to device
this->cast_extra_data(nullptr, nullptr, nullptr, host_uind, host_uinp, nullptr);
this->atom->add_extra_data();
// ------------------- Resize _fieldp array ------------------------
if (inum_full>this->_max_fieldp_size) {
this->_max_fieldp_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
this->_fieldp.resize(this->_max_fieldp_size*8);
}
*fieldp_ptr=this->_fieldp.host.begin();
this->_off2_polar = off2_polar;
@ -598,8 +551,6 @@ int** HippoT::compute_umutual2b(const int ago, const int inum_full,
// copy field and fieldp from device to host (_fieldp store both arrays, one after another)
this->_fieldp.update_host(this->_max_fieldp_size*8,false);
return nullptr; //nbor->host_jlist.begin()-host_start;
}
// ---------------------------------------------------------------------------
@ -646,34 +597,17 @@ int HippoT::umutual2b(const int eflag, const int vflag) {
// Reneighbor on GPU if necessary, and then compute polar real-space
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int** HippoT::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 HippoT::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) {
// cast necessary data arrays from host to device
//this->cast_extra_data(host_amtype, host_amgroup, host_rpole, host_uind, host_uinp, host_pval);
this->cast_extra_data(nullptr, nullptr, nullptr, host_uind, host_uinp, nullptr);
this->atom->add_extra_data();
// ------------------- Resize _tep array ------------------------
if (inum_full>this->_max_tep_size) {
this->_max_tep_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
this->_tep.resize(this->_max_tep_size*4);
}
*tep_ptr=this->_tep.host.begin();
this->_off2_polar = off2_polar;
@ -691,8 +625,6 @@ int** HippoT::compute_polar_real(const int ago, const int inum_full,
// copy tep from device to host
this->_tep.update_host(this->_max_tep_size*4,false);
return nullptr;
}
// ---------------------------------------------------------------------------