make more use of std::string and fmtlib where beneficial

src/atom_vec_hybrid.cpp

@@ -18,6 +18,7 @@
 #include "memory.h"
 #include "error.h"
 #include "tokenizer.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 
@@ -215,12 +216,9 @@ void AtomVecHybrid::process_args(int narg, char **arg)
   for (int idup = 0; idup < ndupfield; idup++) {
     char *dup = (char *) dupfield[idup];
     ptr = strstr(concat_grow,dup);
-    if (ptr && strstr(ptr+1,dup)) {
+    if ((ptr && strstr(ptr+1,dup)) && (comm->me == 0))
-      char str[128];
+      error->warning(FLERR,fmt::format("Peratom {} is in multiple sub-styles "
-      sprintf(str,"Peratom %s is in multiple sub-styles - "
+                                       "- must be used consistently",dup));
-              "must be used consistently",dup);
-      if (comm->me == 0) error->warning(FLERR,str);
-    }
   }
 
   delete [] concat_grow;

src/compute_cna_atom.cpp

@@ -30,6 +30,7 @@
 #include "comm.h"
 #include "memory.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 
@@ -184,11 +185,9 @@ void ComputeCNAAtom::compute_peratom()
 
   int nerrorall;
   MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world);
-  if (nerrorall && comm->me == 0) {
+  if (nerrorall && comm->me == 0)
-    char str[128];
+    error->warning(FLERR,fmt::format("Too many neighbors in CNA for {} "
-    sprintf(str,"Too many neighbors in CNA for %d atoms",nerrorall);
+                                     "atoms",nerrorall),0);
-    error->warning(FLERR,str,0);
-  }
 
   // compute CNA for each atom in group
   // only performed if # of nearest neighbors = 12 or 14 (fcc,hcp)
@@ -345,11 +344,9 @@ void ComputeCNAAtom::compute_peratom()
   // warning message
 
   MPI_Allreduce(&nerror,&nerrorall,1,MPI_INT,MPI_SUM,world);
-  if (nerrorall && comm->me == 0) {
+  if (nerrorall && comm->me == 0)
-    char str[128];
+    error->warning(FLERR,fmt::format("Too many common neighbors in CNA {} "
-    sprintf(str,"Too many common neighbors in CNA %d times",nerrorall);
+                                     "times", nerrorall));
-    error->warning(FLERR,str);
-  }
 }
 
 /* ----------------------------------------------------------------------

src/compute_group_group.cpp

@@ -147,12 +147,9 @@ void ComputeGroupGroup::init()
 
   if (kspaceflag) {
     kspace_correction();
-    if (fabs(e_correction) > SMALL && comm->me == 0) {
+    if ((fabs(e_correction) > SMALL) && (comm->me == 0))
-      char str[128];
+      error->warning(FLERR,"Both groups in compute group/group have a net charge; "
-      sprintf(str,"Both groups in compute group/group have a net charge; "
+                     "the Kspace boundary correction to energy will be non-zero");
-              "the Kspace boundary correction to energy will be non-zero");
-      error->warning(FLERR,str);
-    }
   }
 
   // recheck that group 2 has not been deleted

src/compute_orientorder_atom.cpp

@@ -32,6 +32,7 @@
 #include "memory.h"
 #include "error.h"
 #include "math_const.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -715,11 +716,8 @@ void ComputeOrientOrderAtom::init_clebsch_gordan()
 
 double ComputeOrientOrderAtom::factorial(int n)
 {
-  if (n < 0 || n > nmaxfactorial) {
+  if (n < 0 || n > nmaxfactorial)
-    char str[128];
+    error->all(FLERR,fmt::format("Invalid argument to factorial {}", n));
-    sprintf(str, "Invalid argument to factorial %d", n);
-    error->all(FLERR, str);
-  }
 
   return nfac_table[n];
 }

src/dump_movie.cpp

@@ -20,6 +20,7 @@
 #include "comm.h"
 #include "force.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 
@@ -58,11 +59,9 @@ void DumpMovie::openfile()
     fp = popen(moviecmd,"w");
 #endif
 
-    if (fp == NULL) {
+    if (fp == NULL)
-      char str[128];
+      error->one(FLERR,fmt::format("Failed to open FFmpeg pipeline to "
-      sprintf(str,"Failed to open FFmpeg pipeline to file %s",filename);
+                                   "file {}",filename));
-      error->one(FLERR,str);
-    }
   }
 }
 /* ---------------------------------------------------------------------- */

src/fix_halt.cpp

@@ -15,6 +15,7 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <string>
 #include "update.h"
 #include "force.h"
 #include "input.h"
@@ -25,6 +26,7 @@
 #include "comm.h"
 #include "timer.h"
 #include "error.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -224,15 +226,13 @@ void FixHalt::end_of_step()
   // soft/continue halt -> trigger timer to break from run loop
   // print message with ID of fix halt in case multiple instances
 
-  char str[128];
+  std::string message = fmt::format("Fix halt condition for fix-id {} met on "
-  sprintf(str,"Fix halt condition for fix-id %s met on step "
+                                    "step {} with value {}",
-          BIGINT_FORMAT " with value %g",
+                                    id, update->ntimestep, attvalue);
-          id, update->ntimestep, attvalue);
-
   if (eflag == HARD) {
-    error->all(FLERR,str);
+    error->all(FLERR,message);
   } else if (eflag == SOFT || eflag == CONTINUE) {
-    if (comm->me == 0 && msgflag == YESMSG) error->message(FLERR,str);
+    if (comm->me == 0 && msgflag == YESMSG) error->message(FLERR,message);
     timer->force_timeout();
   }
 }

src/group.cpp

@@ -15,6 +15,7 @@
 #include <mpi.h>
 #include <cmath>
 #include <cstring>
+#include <string>
 #include <utility>
 #include "domain.h"
 #include "atom.h"
@@ -32,6 +33,7 @@
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
+#include "fmt/format.h"
 
 #include <map>
 
@@ -123,11 +125,9 @@ void Group::assign(int narg, char **arg)
     for (i = 0; i < nlocal; i++) mask[i] &= bits;
 
     if (dynamic[igroup]) {
-      int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
+      std::string fixID = "GROUP_";
-      char *fixID = new char[n];
+      fixID += names[igroup];
-      sprintf(fixID,"GROUP_%s",names[igroup]);
+      modify->delete_fix(fixID.c_str());
-      modify->delete_fix(fixID);
-      delete [] fixID;
     }
 
     delete [] names[igroup];
@@ -492,27 +492,23 @@ void Group::assign(int narg, char **arg)
     // if group is already dynamic, delete existing FixGroup
 
     if (dynamic[igroup]) {
-      int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
+      std::string fixID = "GROUP_";
-      char *fixID = new char[n];
+      fixID += names[igroup];
-      sprintf(fixID,"GROUP_%s",names[igroup]);
+      modify->delete_fix(fixID.c_str());
-      modify->delete_fix(fixID);
-      delete [] fixID;
     }
 
     dynamic[igroup] = 1;
 
-    int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
+    std::string fixID = "GROUP_";
-    char *fixID = new char[n];
+    fixID += names[igroup];
-    sprintf(fixID,"GROUP_%s",names[igroup]);
 
     char **newarg = new char*[narg];
-    newarg[0] = fixID;
+    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;
-    delete [] fixID;
 
   // style = static
   // remove dynamic FixGroup if necessary
@@ -522,11 +518,9 @@ void Group::assign(int narg, char **arg)
     if (narg != 2) error->all(FLERR,"Illegal group command");
 
     if (dynamic[igroup]) {
-      int n = strlen("GROUP_") + strlen(names[igroup]) + 1;
+      std::string fixID = "GROUP_";
-      char *fixID = new char[n];
+      fixID += names[igroup];
-      sprintf(fixID,"GROUP_%s",names[igroup]);
+      modify->delete_fix(fixID.c_str());
-      modify->delete_fix(fixID);
-      delete [] fixID;
     }
 
     dynamic[igroup] = 0;
@@ -546,15 +540,10 @@ void Group::assign(int narg, char **arg)
   MPI_Allreduce(&rlocal,&all,1,MPI_DOUBLE,MPI_SUM,world);
 
   if (me == 0) {
-    if (dynamic[igroup]) {
+    if (dynamic[igroup])
-      if (screen) fprintf(screen,"dynamic group %s defined\n",names[igroup]);
+      utils::logmesg(lmp,fmt::format("dynamic group {} defined\n",names[igroup]));
-      if (logfile) fprintf(logfile,"dynamic group %s defined\n",names[igroup]);
+    else
-    } else {
+      utils::logmesg(lmp,fmt::format("{:.15g} atoms in group {}\n",all,names[igroup]));
-      if (screen)
-        fprintf(screen,"%.15g atoms in group %s\n",all,names[igroup]);
-      if (logfile)
-        fprintf(logfile,"%.15g atoms in group %s\n",all,names[igroup]);
-    }
   }
 }