ICODE-ADC/lammps
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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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20
src/update.cpp
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@ -346,8 +346,10 @@ void Update::create_integrate(int narg, char **arg, int trysuffix)
estyle += "/";
if (sflag == 1)
estyle += lmp->suffix;
else
else if (sflag == 2)
estyle += lmp->suffix2;
else if ((sflag == 3) && lmp->non_pair_suffix())
estyle += lmp->non_pair_suffix();
}
integrate_style = utils::strdup(estyle);
}
@ -359,9 +361,9 @@ void Update::create_integrate(int narg, char **arg, int trysuffix)
void Update::new_integrate(char *style, int narg, char **arg, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
std::string estyle = style + std::string("/") + lmp->suffix;
if (lmp->non_pair_suffix()) {
sflag = 1 + 2*lmp->pair_only_flag;
std::string estyle = style + std::string("/") + lmp->non_pair_suffix();
if (integrate_map->find(estyle) != integrate_map->end()) {
IntegrateCreator &integrate_creator = (*integrate_map)[estyle];
integrate = integrate_creator(lmp, narg, arg);
@ -407,8 +409,10 @@ void Update::create_minimize(int narg, char **arg, int trysuffix)
estyle += "/";
if (sflag == 1)
estyle += lmp->suffix;
else
else if (sflag == 2)
estyle += lmp->suffix2;
else if ((sflag == 3) && lmp->non_pair_suffix())
estyle += lmp->non_pair_suffix();
}
minimize_style = utils::strdup(estyle);
}
@ -420,9 +424,9 @@ void Update::create_minimize(int narg, char **arg, int trysuffix)
void Update::new_minimize(char *style, int /* narg */, char ** /* arg */, int trysuffix, int &sflag)
{
if (trysuffix && lmp->suffix_enable) {
if (lmp->suffix) {
sflag = 1;
std::string estyle = style + std::string("/") + lmp->suffix;
if (lmp->non_pair_suffix()) {
sflag = 1 + 2*lmp->pair_only_flag;
std::string estyle = style + std::string("/") + lmp->non_pair_suffix();
if (minimize_map->find(estyle) != minimize_map->end()) {
MinimizeCreator &minimize_creator = (*minimize_map)[estyle];
minimize = minimize_creator(lmp);