make more use of convenience functions for adding fixes and computes

src/balance.cpp

@@ -494,7 +494,7 @@ void Balance::weight_storage(char *prefix)
   if (prefix) cmd = prefix;
   cmd += "IMBALANCE_WEIGHTS";
 
-  int ifix = modify->find_fix(cmd.c_str());
+  int ifix = modify->find_fix(cmd);
   if (ifix < 1) {
     cmd += " all STORE peratom 0 1";
     modify->add_fix(cmd);

src/compute_vacf.cpp

@@ -14,12 +14,14 @@
 #include "compute_vacf.h"
 #include <mpi.h>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "update.h"
 #include "group.h"
 #include "modify.h"
 #include "fix_store.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 
@@ -39,21 +41,12 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
   // create a new fix STORE style
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
-  int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
+  std::string fixcmd = id + std::string("_COMPUTE_STORE");
-  id_fix = new char[n];
+  id_fix = new char[fixcmd.size()+1];
-  strcpy(id_fix,id);
+  strcpy(id_fix,fixcmd.c_str());
-  strcat(id_fix,"_COMPUTE_STORE");
+  fixcmd += fmt::format(" {} STORE peratom 1 3", group->names[igroup]);
-
+  modify->add_fix(fixcmd);
-  char **newarg = new char*[6];
-  newarg[0] = id_fix;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "STORE";
-  newarg[3] = (char *) "peratom";
-  newarg[4] = (char *) "1";
-  newarg[5] = (char *) "3";
-  modify->add_fix(6,newarg);
   fix = (FixStore *) modify->fix[modify->nfix-1];
-  delete [] newarg;
 
   // store current velocities in fix store array
   // skip if reset from restart file

src/fix_adapt.cpp

@@ -31,6 +31,7 @@
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -265,20 +266,12 @@ void FixAdapt::post_constructor()
   id_fix_diam = NULL;
   id_fix_chg = NULL;
 
-  char **newarg = new char*[6];
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "STORE";
-  newarg[3] = (char *) "peratom";
-  newarg[4] = (char *) "1";
-  newarg[5] = (char *) "1";
-
   if (diamflag && atom->radius_flag) {
-    int n = strlen(id) + strlen("_FIX_STORE_DIAM") + 1;
+    std::string fixcmd = id + std::string("_FIX_STORE_DIAM");
-    id_fix_diam = new char[n];
+    id_fix_diam = new char[fixcmd.size()+1];
-    strcpy(id_fix_diam,id);
+    strcpy(id_fix_diam,fixcmd.c_str());
-    strcat(id_fix_diam,"_FIX_STORE_DIAM");
+    fixcmd += fmt::format(" {} STORE peratom 1 1",group->names[igroup]);
-    newarg[0] = id_fix_diam;
+    modify->add_fix(fixcmd);
-    modify->add_fix(6,newarg);
     fix_diam = (FixStore *) modify->fix[modify->nfix-1];
 
     if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
@@ -296,12 +289,11 @@ void FixAdapt::post_constructor()
   }
 
   if (chgflag && atom->q_flag) {
-    int n = strlen(id) + strlen("_FIX_STORE_CHG") + 1;
+    std::string fixcmd = id + std::string("_FIX_STORE_CHG");
-    id_fix_chg = new char[n];
+    id_fix_chg = new char[fixcmd.size()+1];
-    strcpy(id_fix_chg,id);
+    strcpy(id_fix_chg,fixcmd.c_str());
-    strcat(id_fix_chg,"_FIX_STORE_CHG");
+    fixcmd += fmt::format(" {} STORE peratom 1 1",group->names[igroup]);
-    newarg[0] = id_fix_chg;
+    modify->add_fix(fixcmd);
-    modify->add_fix(6,newarg);
     fix_chg = (FixStore *) modify->fix[modify->nfix-1];
 
     if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
@@ -317,8 +309,6 @@ void FixAdapt::post_constructor()
       }
     }
   }
-
-  delete [] newarg;
 }
 
 /* ---------------------------------------------------------------------- */

src/group.cpp

@@ -124,11 +124,8 @@ void Group::assign(int narg, char **arg)
     int bits = inversemask[igroup];
     for (i = 0; i < nlocal; i++) mask[i] &= bits;
 
-    if (dynamic[igroup]) {
+    if (dynamic[igroup])
-      std::string fixID = "GROUP_";
+      modify->delete_fix(std::string("GROUP_") + names[igroup]);
-      fixID += names[igroup];
-      modify->delete_fix(fixID.c_str());
-    }
 
     delete [] names[igroup];
     names[igroup] = NULL;
@@ -491,24 +488,15 @@ void Group::assign(int narg, char **arg)
 
     // if group is already dynamic, delete existing FixGroup
 
-    if (dynamic[igroup]) {
+    if (dynamic[igroup])
-      std::string fixID = "GROUP_";
+      modify->delete_fix(std::string("GROUP_") + names[igroup]);
-      fixID += names[igroup];
-      modify->delete_fix(fixID.c_str());
-    }
 
     dynamic[igroup] = 1;
 
-    std::string fixID = "GROUP_";
+    std::string fixcmd = "GROUP_";
-    fixID += names[igroup];
+    fixcmd += fmt::format("{} {} GROUP",names[igroup],arg[2]);
-
+    for (int i = 3; i < narg; i++) fixcmd += std::string(" ") + arg[i];
-    char **newarg = new char*[narg];
+    modify->add_fix(fixcmd);
-    newarg[0] = (char *)fixID.c_str();
-    newarg[1] = arg[2];
-    newarg[2] = (char *) "GROUP";
-    for (int i = 3; i < narg; i++) newarg[i] = arg[i];
-    modify->add_fix(narg,newarg);
-    delete [] newarg;
 
   // style = static
   // remove dynamic FixGroup if necessary
@@ -517,11 +505,8 @@ void Group::assign(int narg, char **arg)
 
     if (narg != 2) error->all(FLERR,"Illegal group command");
 
-    if (dynamic[igroup]) {
+    if (dynamic[igroup])
-      std::string fixID = "GROUP_";
+      modify->delete_fix(std::string("GROUP_") + names[igroup]);
-      fixID += names[igroup];
-      modify->delete_fix(fixID.c_str());
-    }
 
     dynamic[igroup] = 0;
 

src/min.cpp

@@ -113,18 +113,13 @@ Min::~Min()
 void Min::init()
 {
   if (lmp->kokkos && !kokkosable)
-    error->all(FLERR,"Must use a Kokkos-enabled min style (e.g. min_style cg/kk) "
+    error->all(FLERR,"Must use a Kokkos-enabled min style "
-     "with Kokkos minimize");
+               "(e.g. min_style cg/kk) with Kokkos minimize");
 
   // create fix needed for storing atom-based quantities
   // will delete it at end of run
 
-  char **fixarg = new char*[3];
+  modify->add_fix("MINIMIZE all MINIMIZE");
-  fixarg[0] = (char *) "MINIMIZE";
-  fixarg[1] = (char *) "all";
-  fixarg[2] = (char *) "MINIMIZE";
-  modify->add_fix(3,fixarg);
-  delete [] fixarg;
   fix_minimize = (FixMinimize *) modify->fix[modify->nfix-1];
 
   // clear out extra global and per-atom dof

src/read_restart.cpp

@@ -423,19 +423,9 @@ void ReadRestart::command(int narg, char **arg)
     // create a temporary fix to hold and migrate extra atom info
     // necessary b/c irregular will migrate atoms
 
-    if (nextra) {
+    if (nextra)
-      char cextra[8],fixextra[8];
+      modify->add_fix(fmt::format("_read_restart all READ_RESTART {} {}",
-      sprintf(cextra,"%d",nextra);
+                                  nextra,modify->nfix_restart_peratom));
-      sprintf(fixextra,"%d",modify->nfix_restart_peratom);
-      char **newarg = new char*[5];
-      newarg[0] = (char *) "_read_restart";
-      newarg[1] = (char *) "all";
-      newarg[2] = (char *) "READ_RESTART";
-      newarg[3] = cextra;
-      newarg[4] = fixextra;
-      modify->add_fix(5,newarg);
-      delete [] newarg;
-    }
 
     // move atoms to new processors via irregular()
     // turn sorting on in migrate_atoms() to avoid non-reproducible restarts

src/respa.cpp

@@ -299,22 +299,11 @@ void Respa::init()
 
   // create fix needed for storing atom-based respa level forces
   // will delete it at end of run
-
-  char **fixarg = new char*[5];
-  fixarg[0] = (char *) "RESPA";
-  fixarg[1] = (char *) "all";
-  fixarg[2] = (char *) "RESPA";
-  fixarg[3] = new char[8];
-  sprintf(fixarg[3],"%d",nlevels);
   // if supported, we also store torques on a per-level basis
-  if (atom->torque_flag) {
+
-    fixarg[4] = (char *) "torque";
+  std::string cmd = fmt::format("RESPA all RESPA {}",nlevels);
-    modify->add_fix(5,fixarg);
+  if (atom->torque_flag) modify->add_fix(cmd + " torque");
-  } else {
+  else modify->add_fix(cmd);
-    modify->add_fix(4,fixarg);
-  }
-  delete [] fixarg[3];
-  delete [] fixarg;
   fix_respa = (FixRespa *) modify->fix[modify->nfix-1];
 
   // insure respa inner/middle/outer is using Pair class that supports it

src/thermo.cpp

@@ -483,7 +483,7 @@ void Thermo::modify_params(int narg, char **arg)
         icompute = modify->find_compute(id_compute[index_press_vector]);
         if (icompute < 0) error->all(FLERR,
                                      "Pressure ID for thermo does not exist");
-      } else icompute = modify->find_compute((char *) "thermo_press");
+      } else icompute = modify->find_compute("thermo_press");
 
       modify->compute[icompute]->reset_extra_compute_fix(arg[iarg+1]);