expand pair_only_flag processing to also apply to other suffix handlers

src/atom.cpp

@@ -680,7 +680,8 @@ void Atom::create_avec(const std::string &style, int narg, char **arg, int trysu
   if (sflag) {
     std::string estyle = style + "/";
     if (sflag == 1) estyle += lmp->suffix;
-    else estyle += lmp->suffix2;
+    else if (sflag == 2) estyle += lmp->suffix2;
+    else if (sflag == 3) estyle += lmp->non_pair_suffix();
     atom_style = utils::strdup(estyle);
   } else {
     atom_style = utils::strdup(style);
@@ -704,9 +705,9 @@ void Atom::create_avec(const std::string &style, int narg, char **arg, int trysu
 AtomVec *Atom::new_avec(const std::string &style, int trysuffix, int &sflag)
 {
   if (trysuffix && lmp->suffix_enable) {
-    if (lmp->suffix) {
+    if (lmp->non_pair_suffix()) {
-      sflag = 1;
+      sflag = 1 + 2*lmp->pair_only_flag;
-      std::string estyle = style + "/" + lmp->suffix;
+      std::string estyle = style + "/" + lmp->non_pair_suffix();
       if (avec_map->find(estyle) != avec_map->end()) {
         AtomVecCreator &avec_creator = (*avec_map)[estyle];
         return avec_creator(lmp);

src/domain.cpp

@@ -1760,8 +1760,8 @@ void Domain::add_region(int narg, char **arg)
   Region *newregion = nullptr;
 
   if (lmp->suffix_enable) {
-    if (lmp->suffix) {
+    if (lmp->non_pair_suffix()) {
-      std::string estyle = std::string(arg[1]) + "/" + lmp->suffix;
+      std::string estyle = std::string(arg[1]) + "/" + lmp->non_pair_suffix();
       if (region_map->find(estyle) != region_map->end()) {
         RegionCreator &region_creator = (*region_map)[estyle];
         newregion = region_creator(lmp, narg, arg);

src/force.cpp

@@ -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 (lmp->non_pair_suffix()) {
-    if (mysuffix) {
+      sflag = 1 + 2*lmp->pair_only_flag;
-      sflag = 1;
+      std::string estyle = style + "/" + lmp->non_pair_suffix();
-      std::string estyle = style + "/" + mysuffix;
       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 (lmp->non_pair_suffix()) {
-    if (mysuffix) {
+      sflag = 1 + 2*lmp->pair_only_flag;
-      sflag = 1;
+      std::string estyle = style + "/" + lmp->non_pair_suffix();
-      std::string estyle = style + "/" + mysuffix;
       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 (lmp->non_pair_suffix()) {
-    if (mysuffix) {
+      sflag = 1 + 2*lmp->pair_only_flag;
-      sflag = 1;
+      std::string estyle = style + "/" + lmp->non_pair_suffix();
-      std::string estyle = style + "/" + mysuffix;
       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 (lmp->non_pair_suffix()) {
-    if (mysuffix) {
+      sflag = 1 + 2*lmp->pair_only_flag;
-      sflag = 1;
+      std::string estyle = style + "/" + lmp->non_pair_suffix();
-      std::string estyle = style + "/" + mysuffix;
       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 (lmp->non_pair_suffix()) {
-    if (mysuffix) {
+      sflag = 1 + 2*lmp->pair_only_flag;
-      sflag = 1;
+      std::string estyle = style + "/" + lmp->non_pair_suffix();
-      std::string estyle = style + "/" + mysuffix;
       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)
+  if (sflag == 1)
-    estyle += std::string("/") + mystyle;
+    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);
 }
 

src/input.cpp

@@ -831,8 +831,8 @@ int Input::execute_command()
   // try suffixed version first
 
   std::string mycmd = command;
-  if (lmp->suffix_enable && lmp->suffix) {
+  if (lmp->suffix_enable && lmp->non_pair_suffix()) {
-    mycmd = command + std::string("/") + lmp->suffix;
+    mycmd = command + std::string("/") + lmp->non_pair_suffix();
     if (command_map->find(mycmd) == command_map->end()) {
       if (lmp->suffix2) {
         mycmd = command + std::string("/") + lmp->suffix2;

src/lammps.cpp

@@ -1153,6 +1153,26 @@ const char *LAMMPS::match_style(const char *style, const char *name)
   return nullptr;
 }
 
+/** \brief  Return suffix for non-pair styles depending on pair_only_flag
+ *
+ * \return  suffix or null pointer
+ */
+const char *LAMMPS::non_pair_suffix() const
+{
+  const char *mysuffix;
+  if (pair_only_flag) {
+#ifdef LMP_KOKKOS_GPU
+    if (utils::strmatch(suffix,"^kk")) mysuffix = "kk/host";
+    else mysuffix = nullptr;
+#else
+    mysuffix = nullptr;
+#endif
+  } else {
+    mysuffix = suffix;
+  }
+  return mysuffix;
+}
+
 /* ----------------------------------------------------------------------
    help message for command line options and styles present in executable
 ------------------------------------------------------------------------- */

src/lammps.h

@@ -61,6 +61,7 @@ class LAMMPS {
   char *suffix, *suffix2;    // suffixes to add to input script style names
   int suffix_enable;         // 1 if suffixes are enabled, 0 if disabled
   int pair_only_flag;        // 1 if only force field pair styles are accelerated, 0 if all
+  const char *non_pair_suffix() const;
   char *exename;             // pointer to argv[0]
 
   char ***packargs;    // arguments for cmdline package commands

src/modify.cpp

@@ -848,8 +848,8 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
     int match = 0;
     if (strcmp(arg[2], fix[ifix]->style) == 0) match = 1;
     if (!match && trysuffix && lmp->suffix_enable) {
-      if (lmp->suffix) {
+      if (lmp->non_pair_suffix()) {
-        std::string estyle = arg[2] + std::string("/") + lmp->suffix;
+        std::string estyle = arg[2] + std::string("/") + lmp->non_pair_suffix();
         if (estyle == fix[ifix]->style) match = 1;
       }
       if (lmp->suffix2) {
@@ -879,8 +879,8 @@ Fix *Modify::add_fix(int narg, char **arg, int trysuffix)
   fix[ifix] = nullptr;
 
   if (trysuffix && lmp->suffix_enable) {
-    if (lmp->suffix) {
+    if (lmp->non_pair_suffix()) {
-      std::string estyle = arg[2] + std::string("/") + lmp->suffix;
+      std::string estyle = arg[2] + std::string("/") + lmp->non_pair_suffix();
       if (fix_map->find(estyle) != fix_map->end()) {
         FixCreator &fix_creator = (*fix_map)[estyle];
         fix[ifix] = fix_creator(lmp, narg, arg);
@@ -1243,8 +1243,8 @@ Compute *Modify::add_compute(int narg, char **arg, int trysuffix)
   compute[ncompute] = nullptr;
 
   if (trysuffix && lmp->suffix_enable) {
-    if (lmp->suffix) {
+    if (lmp->non_pair_suffix()) {
-      std::string estyle = arg[2] + std::string("/") + lmp->suffix;
+      std::string estyle = arg[2] + std::string("/") + lmp->non_pair_suffix();
       if (compute_map->find(estyle) != compute_map->end()) {
         ComputeCreator &compute_creator = (*compute_map)[estyle];
         compute[ncompute] = compute_creator(lmp, narg, arg);

src/update.cpp

@@ -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) {
+    if (lmp->non_pair_suffix()) {
-      sflag = 1;
+      sflag = 1 + 2*lmp->pair_only_flag;
-      std::string estyle = style + std::string("/") + lmp->suffix;
+      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) {
+    if (lmp->non_pair_suffix()) {
-      sflag = 1;
+      sflag = 1 + 2*lmp->pair_only_flag;
-      std::string estyle = style + std::string("/") + lmp->suffix;
+      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);