simplify more code for creating fix instances using the improved APIs

src/REAXFF/fix_reaxff_species.cpp

@@ -309,113 +309,16 @@ void FixReaxFFSpecies::init()
 
   if (!setupflag) {
     // create a compute to store properties
-    create_compute();
+    modify->add_compute("SPECATOM all SPEC/ATOM q x y z vx vy vz abo01 abo02 abo03 abo04 "
+                        "abo05 abo06 abo07 abo08 abo09 abo10 abo11 abo12 abo13 abo14 "
+                        "abo15 abo16 abo17 abo18 abo19 abo20 abo21 abo22 abo23 abo24");
 
     // create a fix to point to fix_ave_atom for averaging stored properties
-    create_fix();
+    auto fixcmd = fmt::format("SPECBOND all ave/atom {} {} {}",tmparg[0],tmparg[1],tmparg[2]);
-
+    for (int i = 1; i < 32; ++i) fixcmd += " c_SPECATOM[" + std::to_string(i) + "]";
+    f_SPECBOND = (FixAveAtom *) modify->add_fix(fixcmd);
     setupflag = 1;
   }
-
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixReaxFFSpecies::create_compute()
-{
-  int narg;
-  char **args;
-
-  narg = 34;
-  args = new char*[narg];
-  args[0]  = (char *) "SPECATOM";
-  args[1]  = (char *) "all";
-  args[2]  = (char *) "SPEC/ATOM";
-  args[3]  = (char *) "q";
-  args[4]  = (char *) "x";
-  args[5]  = (char *) "y";
-  args[6]  = (char *) "z";
-  args[7]  = (char *) "vx";
-  args[8]  = (char *) "vy";
-  args[9]  = (char *) "vz";
-  args[10] = (char *) "abo01";
-  args[11] = (char *) "abo02";
-  args[12] = (char *) "abo03";
-  args[13] = (char *) "abo04";
-  args[14] = (char *) "abo05";
-  args[15] = (char *) "abo06";
-  args[16] = (char *) "abo07";
-  args[17] = (char *) "abo08";
-  args[18] = (char *) "abo09";
-  args[19] = (char *) "abo10";
-  args[20] = (char *) "abo11";
-  args[21] = (char *) "abo12";
-  args[22] = (char *) "abo13";
-  args[23] = (char *) "abo14";
-  args[24] = (char *) "abo15";
-  args[25] = (char *) "abo16";
-  args[26] = (char *) "abo17";
-  args[27] = (char *) "abo18";
-  args[28] = (char *) "abo19";
-  args[29] = (char *) "abo20";
-  args[30] = (char *) "abo21";
-  args[31] = (char *) "abo22";
-  args[32] = (char *) "abo23";
-  args[33] = (char *) "abo24";
-  modify->add_compute(narg,args);
-  delete [] args;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void FixReaxFFSpecies::create_fix()
-{
-  int narg;
-  char **args;
-
-  narg = 37;
-  args = new char*[narg];
-  args[0]  = (char *) "SPECBOND";
-  args[1]  = (char *) "all";
-  args[2]  = (char *) "ave/atom";
-  args[3]  = tmparg[0];
-  args[4]  = tmparg[1];
-  args[5]  = tmparg[2];
-  args[6]  = (char *) "c_SPECATOM[1]";   // q, array_atoms[i][0]
-  args[7]  = (char *) "c_SPECATOM[2]";   // x, 1
-  args[8]  = (char *) "c_SPECATOM[3]";   // y, 2
-  args[9]  = (char *) "c_SPECATOM[4]";   // z, 3
-  args[10] = (char *) "c_SPECATOM[5]";   // vx, 4
-  args[11] = (char *) "c_SPECATOM[6]";   // vy, 5
-  args[12] = (char *) "c_SPECATOM[7]";   // vz, 6
-  args[13] = (char *) "c_SPECATOM[8]";   // abo01, 7
-  args[14] = (char *) "c_SPECATOM[9]";
-  args[15] = (char *) "c_SPECATOM[10]";
-  args[16] = (char *) "c_SPECATOM[11]";
-  args[17] = (char *) "c_SPECATOM[12]";
-  args[18] = (char *) "c_SPECATOM[13]";
-  args[19] = (char *) "c_SPECATOM[14]";
-  args[20] = (char *) "c_SPECATOM[15]";
-  args[21] = (char *) "c_SPECATOM[16]";
-  args[22] = (char *) "c_SPECATOM[17]";
-  args[23] = (char *) "c_SPECATOM[18]";
-  args[24] = (char *) "c_SPECATOM[19]"; // abo12, 18
-  args[25] = (char *) "c_SPECATOM[20]";
-  args[26] = (char *) "c_SPECATOM[21]";
-  args[27] = (char *) "c_SPECATOM[22]";
-  args[28] = (char *) "c_SPECATOM[23]";
-  args[29] = (char *) "c_SPECATOM[24]";
-  args[30] = (char *) "c_SPECATOM[25]";
-  args[31] = (char *) "c_SPECATOM[26]";
-  args[32] = (char *) "c_SPECATOM[27]";
-  args[33] = (char *) "c_SPECATOM[28]";
-  args[34] = (char *) "c_SPECATOM[29]";
-  args[35] = (char *) "c_SPECATOM[30]";
-  args[36] = (char *) "c_SPECATOM[31]";
-  modify->add_fix(narg,args);
-  f_SPECBOND = (FixAveAtom *) modify->fix[modify->nfix-1];
-  delete [] args;
-
 }
 
 /* ---------------------------------------------------------------------- */

src/REAXFF/fix_reaxff_species.h

@@ -61,8 +61,6 @@ class FixReaxFFSpecies : public Fix {
   char *ele, **eletype, *filepos;
 
   void Output_ReaxFF_Bonds(bigint, FILE *);
-  void create_compute();
-  void create_fix();
   AtomCoord chAnchor(AtomCoord, AtomCoord);
   virtual void FindMolecule();
   void SortMolecule(int &);
@@ -82,7 +80,6 @@ class FixReaxFFSpecies : public Fix {
   class NeighList *list;
   class FixAveAtom *f_SPECBOND;
   class PairReaxFF *reaxff;
-
 };
 }
 

src/REAXFF/pair_reaxff.cpp

@@ -368,10 +368,8 @@ void PairReaxFF::init_style()
     error->warning(FLERR,"Total cutoff < 2*bond cutoff. May need to use an "
                    "increased neighbor list skin.");
 
-  if (fix_reaxff == nullptr) {
+  if (fix_reaxff == nullptr)
-    modify->add_fix(fmt::format("{} all REAXFF",fix_id));
+    fix_reaxff = (FixReaxFF *) modify->add_fix(fmt::format("{} all REAXFF",fix_id));
-    fix_reaxff = (FixReaxFF *) modify->fix[modify->nfix-1];
-  }
 }
 
 /* ---------------------------------------------------------------------- */

src/REPLICA/hyper.cpp

@@ -101,8 +101,7 @@ void Hyper::command(int narg, char **arg)
 
   // create FixEventHyper class to store event and pre-quench states
 
-  modify->add_fix("hyper_event all EVENT/HYPER");
+  fix_event = (FixEventHyper *) modify->add_fix("hyper_event all EVENT/HYPER");
-  fix_event = (FixEventHyper *) modify->fix[modify->nfix-1];
 
   // create Finish for timing output
 

src/REPLICA/prd.cpp

@@ -145,8 +145,7 @@ void PRD::command(int narg, char **arg)
 
   // create ComputeTemp class to monitor temperature
 
-  modify->add_compute("prd_temp all temp");
+  temperature = modify->add_compute("prd_temp all temp");
-  temperature = modify->compute[modify->ncompute-1];
 
   // create Velocity class for velocity creation in dephasing
   // pass it temperature compute, loop_setting, dist_setting settings
@@ -168,8 +167,7 @@ void PRD::command(int narg, char **arg)
 
   // create FixEventPRD class to store event and pre-quench states
 
-  modify->add_fix("prd_event all EVENT/PRD");
+  fix_event = (FixEventPRD *) modify->add_fix("prd_event all EVENT/PRD");
-  fix_event = (FixEventPRD *) modify->fix[modify->nfix-1];
 
   // create Finish for timing output
 

src/REPLICA/tad.cpp

@@ -131,28 +131,11 @@ void TAD::command(int narg, char **arg)
 
   // create FixEventTAD object to store last event
 
-  int narg2 = 3;
+  fix_event = (FixEventTAD *) modify->add_fix("tad_event all EVENT/TAD");
-  char **args = new char*[narg2];
-  args[0] = (char *) "tad_event";
-  args[1] = (char *) "all";
-  args[2] = (char *) "EVENT/TAD";
-  modify->add_fix(narg2,args);
-  fix_event = (FixEventTAD *) modify->fix[modify->nfix-1];
-  delete [] args;
 
   // create FixStore object to store revert state
 
-  narg2 = 6;
+  fix_revert = (FixStore *) modify->add_fix("tad_revert all STORE peratom 0 7");
-  args = new char*[narg2];
-  args[0] = (char *) "tad_revert";
-  args[1] = (char *) "all";
-  args[2] = (char *) "STORE";
-  args[3] = (char *) "peratom";
-  args[4] = (char *) "0";
-  args[5] = (char *) "7";
-  modify->add_fix(narg2,args);
-  fix_revert = (FixStore *) modify->fix[modify->nfix-1];
-  delete [] args;
 
   // create Finish for timing output
 
@@ -195,13 +178,10 @@ void TAD::command(int narg, char **arg)
 
   // set minimize style for quench
 
-  narg2 = 1;
+  char *args[1];
-  args = new char*[narg2];
   args[0] = min_style;
 
-  update->create_minimize(narg2,args,1);
+  update->create_minimize(1,args,1);
-
-  delete [] args;
 
   // init minimizer settings and minimizer itself
 
@@ -691,25 +671,13 @@ void TAD::perform_neb(int ievent)
 
   // create FixNEB object to support NEB
 
-  int narg2 = 4;
+  fix_neb = (Fix *) modify->add_fix("neb all neb 1.0");
-  char **args = new char*[narg2];
-  args[0] = (char *) "neb";
-  args[1] = (char *) "all";
-  args[2] = (char *) "neb";
-  args[3] = (char *) "1.0";
-  modify->add_fix(narg2,args);
-  fix_neb = (Fix *) modify->fix[modify->nfix-1];
-  delete [] args;
 
   // switch minimize style to quickmin for NEB
 
-  narg2 = 1;
+  char *args[1];
-  args = new char*[narg2];
   args[0] = min_style_neb;
-
+  update->create_minimize(1,args,1);
-  update->create_minimize(narg2,args,1);
-
-  delete [] args;
 
   // create NEB object
 
@@ -769,17 +737,12 @@ void TAD::perform_neb(int ievent)
 
   // switch minimize style back for quench
 
-  narg2 = 1;
-  args = new char*[narg2];
   args[0] = min_style;
-
+  update->create_minimize(1,args,1);
-  update->create_minimize(narg2,args,1);
 
   update->etol = etol;
   update->ftol = ftol;
 
-  delete [] args;
-
   // clean up
 
   modify->delete_fix("neb");
@@ -895,25 +858,14 @@ void TAD::delete_event_list() {
 
 void TAD::add_event()
 {
+  if (n_event_list == nmax_event_list)
+    grow_event_list(nmax_event_list+nmin_event_list);
 
   // create FixEventTAD object to store possible event
 
-  int narg = 3;
+  int ievent = n_event_list++;
-  char **args = new char*[narg];
+  fix_event_list[ievent]
-
+    = (FixEventTAD *) modify->add_fix(fmt::format("tad_event_{} all EVENT/TAD", ievent));
-  char str[128];
-  sprintf(str,"tad_event_%d",n_event_list);
-
-  args[0] = str;
-  args[1] = (char *) "all";
-  args[2] = (char *) "EVENT/TAD";
-  modify->add_fix(narg,args);
-
-  if (n_event_list == nmax_event_list)
-    grow_event_list(nmax_event_list+nmin_event_list);
-  n_event_list += 1;
-  int ievent = n_event_list-1;
-  fix_event_list[ievent] = (FixEventTAD *) modify->fix[modify->nfix-1];
 
   // store quenched state for new event
 
@@ -923,11 +875,6 @@ void TAD::add_event()
 
   fix_event->restore_state_quench();
   fix_event_list[ievent]->store_state_quench();
-
-  // string clean-up
-
-  delete [] args;
-
 }
 
 /* ----------------------------------------------------------------------