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alternate implementation of pair/only option (for KOKKOS and GPU)

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Axel Kohlmeyer
2020-12-17 22:39:36 -05:00
parent 79833f9b83
commit 96fa85f61c
6 changed files with 48 additions and 6 deletions
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16
src/force.cpp
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@ -245,13 +245,22 @@ void Force::create_pair(const std::string &style, int trysuffix)
/* ----------------------------------------------------------------------
generate a pair class
if trysuffix = 1, try first with suffix1/2 appended
return sflag = 0 for no suffix added, 1 or 2 for suffix1/2 added
return sflag = 0 for no suffix added, 1 or 2 or 3 for suffix1/2/p added
special case: if suffixp exists only try suffixp, not suffix
------------------------------------------------------------------------- */
Pair *Force::new_pair(const std::string &style, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
if (lmp->suffixp) {
sflag = 3;
std::string estyle = style + "/" + lmp->suffixp;
if (pair_map->find(estyle) != pair_map->end()) {
PairCreator &pair_creator = (*pair_map)[estyle];
return pair_creator(lmp);
}
}
if (lmp->suffix && !lmp->suffixp) {
sflag = 1;
std::string estyle = style + "/" + lmp->suffix;
if (pair_map->find(estyle) != pair_map->end()) {
@ -727,7 +736,7 @@ KSpace *Force::kspace_match(const std::string &word, int exact)
/* ----------------------------------------------------------------------
store style name in str allocated here
if sflag = 0, no suffix
if sflag = 1/2, append suffix or suffix2 to style
if sflag = 1/2/3, append suffix or suffix2 or suffixp to style
------------------------------------------------------------------------- */
void Force::store_style(char *&str, const std::string &style, int sflag)
@ -736,6 +745,7 @@ void Force::store_style(char *&str, const std::string &style, int sflag)
if (sflag == 1) estyle += std::string("/") + lmp->suffix;
else if (sflag == 2) estyle += std::string("/") + lmp->suffix2;
else if (sflag == 3) estyle += std::string("/") + lmp->suffixp;
str = new char[estyle.size()+1];
strcpy(str,estyle.c_str());