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expand pair_only_flag processing to also apply to other suffix handlers

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This commit is contained in:
Axel Kohlmeyer
2022-10-31 21:47:40 -04:00
parent e0181e8c46
commit ccea984c4c
8 changed files with 67 additions and 63 deletions
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60
src/force.cpp
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@ -338,24 +338,6 @@ void Force::create_bond(const std::string &style, int trysuffix)
bond_style = store_style(style, sflag);
}
// helper function to reduce redundant code.
static const char *pair_only_suffix(const char *suffix, int flag)
{
const char *mysuffix;
if (flag) {
#ifdef LMP_KOKKOS_GPU
if strmatch(suffix,"^kk") mysuffix = "kk/host";
else mysuffix = nullptr;
#else
mysuffix = nullptr;
#endif
} else {
mysuffix = suffix;
}
return mysuffix;
}
/* ----------------------------------------------------------------------
generate a bond class, fist with suffix appended
------------------------------------------------------------------------- */
@ -363,10 +345,9 @@ static const char *pair_only_suffix(const char *suffix, int flag)
Bond *Force::new_bond(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (mysuffix) {
sflag = 1;
std::string estyle = style + "/" + mysuffix;
if (lmp->non_pair_suffix()) {
sflag = 1 + 2*lmp->pair_only_flag;
std::string estyle = style + "/" + lmp->non_pair_suffix();
if (bond_map->find(estyle) != bond_map->end()) {
BondCreator &bond_creator = (*bond_map)[estyle];
return bond_creator(lmp);
@ -432,10 +413,9 @@ void Force::create_angle(const std::string &style, int trysuffix)
Angle *Force::new_angle(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (mysuffix) {
sflag = 1;
std::string estyle = style + "/" + mysuffix;
if (lmp->non_pair_suffix()) {
sflag = 1 + 2*lmp->pair_only_flag;
std::string estyle = style + "/" + lmp->non_pair_suffix();
if (angle_map->find(estyle) != angle_map->end()) {
AngleCreator &angle_creator = (*angle_map)[estyle];
return angle_creator(lmp);
@ -501,10 +481,9 @@ void Force::create_dihedral(const std::string &style, int trysuffix)
Dihedral *Force::new_dihedral(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (mysuffix) {
sflag = 1;
std::string estyle = style + "/" + mysuffix;
if (lmp->non_pair_suffix()) {
sflag = 1 + 2*lmp->pair_only_flag;
std::string estyle = style + "/" + lmp->non_pair_suffix();
if (dihedral_map->find(estyle) != dihedral_map->end()) {
DihedralCreator &dihedral_creator = (*dihedral_map)[estyle];
return dihedral_creator(lmp);
@ -570,10 +549,9 @@ void Force::create_improper(const std::string &style, int trysuffix)
Improper *Force::new_improper(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (mysuffix) {
sflag = 1;
std::string estyle = style + "/" + mysuffix;
if (lmp->non_pair_suffix()) {
sflag = 1 + 2*lmp->pair_only_flag;
std::string estyle = style + "/" + lmp->non_pair_suffix();
if (improper_map->find(estyle) != improper_map->end()) {
ImproperCreator &improper_creator = (*improper_map)[estyle];
return improper_creator(lmp);
@ -639,10 +617,9 @@ void Force::create_kspace(const std::string &style, int trysuffix)
KSpace *Force::new_kspace(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
auto mysuffix = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if (mysuffix) {
sflag = 1;
std::string estyle = style + "/" + mysuffix;
if (lmp->non_pair_suffix()) {
sflag = 1 + 2*lmp->pair_only_flag;
std::string estyle = style + "/" + lmp->non_pair_suffix();
if (kspace_map->find(estyle) != kspace_map->end()) {
KSpaceCreator &kspace_creator = (*kspace_map)[estyle];
return kspace_creator(lmp);
@ -696,12 +673,13 @@ KSpace *Force::kspace_match(const std::string &word, int exact)
char *Force::store_style(const std::string &style, int sflag)
{
std::string estyle = style;
auto mystyle = pair_only_suffix(lmp->suffix, lmp->pair_only_flag);
if ((sflag == 1) && mystyle)
estyle += std::string("/") + mystyle;
if (sflag == 1)
estyle += std::string("/") + lmp->suffix;
else if (sflag == 2)
estyle += std::string("/") + lmp->suffix2;
else if ((sflag == 3) && lmp->non_pair_suffix())
estyle += std::string("/") + lmp->non_pair_suffix();
return utils::strdup(estyle);
}