more use of fmtlib and std::string

src/info.cpp

@@ -848,16 +848,12 @@ bool Info::is_active(const char *category, const char *name)
 
   if (!match && lmp->suffix_enable) {
     if (lmp->suffix) {
-      char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix)];
+      std::string name_w_suffix = name + std::string("/") + lmp->suffix;
-      sprintf(name_w_suffix,"%s/%s",name,lmp->suffix);
+      if (name_w_suffix == style) match = 1;
-      if (strcmp(style,name_w_suffix) == 0) match = 1;
-      delete[] name_w_suffix;
     }
     if (!match && lmp->suffix2) {
-      char *name_w_suffix = new char [len + 2 + strlen(lmp->suffix2)];
+      std::string name_w_suffix = name + std::string("/") + lmp->suffix2;
-      sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2);
+      if (name_w_suffix == style) match = 1;
-      if (strcmp(style,name_w_suffix) == 0) match = 1;
-      delete[] name_w_suffix;
     }
   }
   return match ? true : false;

src/input.cpp

@@ -227,11 +227,8 @@ void Input::file()
 
     // execute the command
 
-    if (execute_command()) {
+    if (execute_command())
-      char *str = new char[maxline+32];
+      error->all(FLERR,fmt::format("Unknown command: {}",line));
-      sprintf(str,"Unknown command: %s",line);
-      error->all(FLERR,str);
-    }
   }
 }
 
@@ -1249,7 +1246,7 @@ char *shell_failed_message(const char* cmd, int errnum)
   const char *errmsg = strerror(errnum);
   int len = strlen(cmd)+strlen(errmsg)+64;
   char *msg = new char[len];
-  sprintf(msg,"Shell command '%s' failed with error '%s'", cmd, errmsg);
+  snprintf(msg, len, "Shell command '%s' failed with error '%s'", cmd, errmsg);
   return msg;
 }
 

src/kspace.cpp

@@ -16,6 +16,7 @@
 #include <cmath>
 #include <cstdlib>
 #include <cstring>
+#include <string>
 #include "atom.h"
 #include "comm.h"
 #include "force.h"
@@ -25,6 +26,7 @@
 #include "error.h"
 #include "suffix.h"
 #include "domain.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 
@@ -307,10 +309,10 @@ void KSpace::qsum_qsq(int warning_flag)
   // so issue warning or error
 
   if (fabs(qsum) > SMALL) {
-    char str[128];
+    std::string message = fmt::format("System is not charge neutral, net "
-    sprintf(str,"System is not charge neutral, net charge = %g",qsum);
+                                      "charge = {}",qsum);
-    if (!warn_nonneutral) error->all(FLERR,str);
+    if (!warn_nonneutral) error->all(FLERR,message);
-    if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,str);
+    if (warn_nonneutral == 1 && comm->me == 0) error->warning(FLERR,message);
     warn_nonneutral = 2;
   }
 }
@@ -324,12 +326,10 @@ double KSpace::estimate_table_accuracy(double q2_over_sqrt, double spr)
   double table_accuracy = 0.0;
   int nctb = force->pair->ncoultablebits;
   if (comm->me == 0) {
-    char str[128];
     if (nctb)
-      sprintf(str,"  using %d-bit tables for long-range coulomb",nctb);
+      error->message(FLERR,fmt::format("  using {}-bit tables for long-range coulomb",nctb));
     else
-      sprintf(str,"  using polynomial approximation for long-range coulomb");
+      error->message(FLERR,"  using polynomial approximation for long-range coulomb");
-    error->message(FLERR,str);
   }
 
   if (nctb) {

src/lammps.cpp

@@ -667,15 +667,12 @@ LAMMPS::~LAMMPS()
 
   double totalclock = MPI_Wtime() - initclock;
   if ((me == 0) && (screen || logfile)) {
-    char outtime[128];
     int seconds = fmod(totalclock,60.0);
     totalclock  = (totalclock - seconds) / 60.0;
     int minutes = fmod(totalclock,60.0);
     int hours = (totalclock - minutes) / 60.0;
-    sprintf(outtime,"Total wall time: "
+    utils::logmesg(this,fmt::format("Total wall time: {}:{:02d}:{:02d}\n",
-            "%d:%02d:%02d\n", hours, minutes, seconds);
+                                    hours, minutes, seconds));
-    if (screen) fputs(outtime,screen);
-    if (logfile) fputs(outtime,logfile);
   }
 
   if (universe->nworlds == 1) {

src/modify.cpp

@@ -13,6 +13,7 @@
 
 #include "modify.h"
 #include <cstring>
+#include <string>
 #include "style_compute.h"
 #include "style_fix.h"
 #include "atom.h"
@@ -836,18 +837,17 @@ void 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) {
-      char estyle[256];
       if (lmp->suffix) {
-        sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
+        std::string estyle = arg[2] + std::string("/") + lmp->suffix;
-        if (strcmp(estyle,fix[ifix]->style) == 0) match = 1;
+        if (estyle == fix[ifix]->style) match = 1;
       }
       if (lmp->suffix2) {
-        sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
+        std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
-        if (strcmp(estyle,fix[ifix]->style) == 0) match = 1;
+        if (estyle == fix[ifix]->style) match = 1;
       }
     }
-    if (!match) error->all(FLERR,
+    if (!match)
-                           "Replacing a fix, but new style != old style");
+      error->all(FLERR,"Replacing a fix, but new style != old style");
 
     if (fix[ifix]->igroup != igroup && comm->me == 0)
       error->warning(FLERR,"Replacing a fix, but new group != old group");
@@ -870,26 +870,24 @@ void Modify::add_fix(int narg, char **arg, int trysuffix)
 
   if (trysuffix && lmp->suffix_enable) {
     if (lmp->suffix) {
-      int n = strlen(arg[2])+strlen(lmp->suffix)+2;
+      std::string estyle = arg[2] + std::string("/") + lmp->suffix;
-      char *estyle = new char[n];
-      sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
       if (fix_map->find(estyle) != fix_map->end()) {
         FixCreator fix_creator = (*fix_map)[estyle];
         fix[ifix] = fix_creator(lmp,narg,arg);
         delete[] fix[ifix]->style;
-        fix[ifix]->style = estyle;
+        fix[ifix]->style = new char[estyle.size()+1];
-      } else delete[] estyle;
+        strcpy(fix[ifix]->style,estyle.c_str());
+      }
     }
     if (fix[ifix] == NULL && lmp->suffix2) {
-      int n = strlen(arg[2])+strlen(lmp->suffix2)+2;
+      std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
-      char *estyle = new char[n];
-      sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
       if (fix_map->find(estyle) != fix_map->end()) {
         FixCreator fix_creator = (*fix_map)[estyle];
         fix[ifix] = fix_creator(lmp,narg,arg);
         delete[] fix[ifix]->style;
-        fix[ifix]->style = estyle;
+        fix[ifix]->style = new char[estyle.size()+1];
-      } else delete[] estyle;
+        strcpy(fix[ifix]->style,estyle.c_str());
+      }
     }
   }
 
@@ -1164,7 +1162,7 @@ int Modify::check_rigid_list_overlap(int *select)
 
   int n = 0;
   for (int ifix = 0; ifix < nfix; ifix++) {
-    if (strncmp("rigid",fix[ifix]->style,5) == 0) {
+    if (utils::strmatch(fix[ifix]->style,"^rigid")) {
       const int * const body = (const int *)fix[ifix]->extract("body",dim);
       if ((body == NULL) || (dim != 1)) break;
 
@@ -1209,26 +1207,24 @@ void Modify::add_compute(int narg, char **arg, int trysuffix)
 
   if (trysuffix && lmp->suffix_enable) {
     if (lmp->suffix) {
-      int n = strlen(arg[2])+strlen(lmp->suffix)+2;
+      std::string estyle = arg[2] + std::string("/") + lmp->suffix;
-      char *estyle = new char[n];
-      sprintf(estyle,"%s/%s",arg[2],lmp->suffix);
       if (compute_map->find(estyle) != compute_map->end()) {
         ComputeCreator compute_creator = (*compute_map)[estyle];
         compute[ncompute] = compute_creator(lmp,narg,arg);
         delete[] compute[ncompute]->style;
-        compute[ncompute]->style = estyle;
+        compute[ncompute]->style = new char[estyle.size()+1];
-      } else delete[] estyle;
+        strcpy(compute[ncompute]->style,estyle.c_str());
+      }
     }
     if (compute[ncompute] == NULL && lmp->suffix2) {
-      int n = strlen(arg[2])+strlen(lmp->suffix2)+2;
+      std::string estyle = arg[2] + std::string("/") + lmp->suffix2;
-      char *estyle = new char[n];
-      sprintf(estyle,"%s/%s",arg[2],lmp->suffix2);
       if (compute_map->find(estyle) != compute_map->end()) {
         ComputeCreator compute_creator = (*compute_map)[estyle];
         compute[ncompute] = compute_creator(lmp,narg,arg);
         delete[] compute[ncompute]->style;
-        compute[ncompute]->style = estyle;
+        compute[ncompute]->style = new char[estyle.size()+1];
-      } else delete[] estyle;
+        strcpy(compute[ncompute]->style,estyle.c_str());
+      }
     }
   }
 

src/ntopo_improper_partial.cpp

@@ -97,10 +97,7 @@ void NTopoImproperPartial::build()
 
   int all;
   MPI_Allreduce(&nmissing,&all,1,MPI_INT,MPI_SUM,world);
-  if (all) {
+  if (all && me == 0)
-    char str[128];
+    error->warning(FLERR,fmt::format("Improper atoms missing at step {}",
-    sprintf(str,
+                                     update->ntimestep));
-            "Improper atoms missing at step " BIGINT_FORMAT,update->ntimestep);
-    if (me == 0) error->warning(FLERR,str);
-  }
 }

src/pair_table.cpp

@@ -116,37 +116,28 @@ void PairTable::compute(int eflag, int vflag)
 
       if (rsq < cutsq[itype][jtype]) {
         tb = &tables[tabindex[itype][jtype]];
-        if (rsq < tb->innersq) {
+        if (rsq < tb->innersq)
-          sprintf(estr,"Pair distance < table inner cutoff: "
+          error->one(FLERR,fmt::format("Pair distance < table inner cutoff: "
-                  "ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
+                                       "ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
-          error->one(FLERR,estr);
-        }
-
         if (tabstyle == LOOKUP) {
           itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
-          if (itable >= tlm1) {
+          if (itable >= tlm1)
-            sprintf(estr,"Pair distance > table outer cutoff: "
+            error->one(FLERR,fmt::format("Pair distance > table outer cutoff: "
-                    "ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
+                                         "ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
-            error->one(FLERR,estr);
-          }
           fpair = factor_lj * tb->f[itable];
         } else if (tabstyle == LINEAR) {
           itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
-          if (itable >= tlm1) {
+          if (itable >= tlm1)
-            sprintf(estr,"Pair distance > table outer cutoff: "
+            error->one(FLERR,fmt::format("Pair distance > table outer cutoff: "
-                    "ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
+                                         "ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
-            error->one(FLERR,estr);
-          }
           fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
           value = tb->f[itable] + fraction*tb->df[itable];
           fpair = factor_lj * value;
         } else if (tabstyle == SPLINE) {
           itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
-          if (itable >= tlm1) {
+          if (itable >= tlm1)
-            sprintf(estr,"Pair distance > table outer cutoff: "
+            error->one(FLERR,fmt::format("Pair distance > table outer cutoff: "
-                    "ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
+                                         "ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
-            error->one(FLERR,estr);
-          }
           b = (rsq - tb->rsq[itable]) * tb->invdelta;
           a = 1.0 - b;
           value = a * tb->f[itable] + b * tb->f[itable+1] +

src/read_data.cpp

@@ -1157,11 +1157,8 @@ void ReadData::header(int firstpass)
   parse_keyword(1);
   for (n = 0; n < NSECTIONS; n++)
     if (strcmp(keyword,section_keywords[n]) == 0) break;
-  if (n == NSECTIONS) {
+  if (n == NSECTIONS)
-    char str[128];
+    error->all(FLERR,fmt::format("Unknown identifier in data file: {}",keyword));
-    sprintf(str,"Unknown identifier in data file: %s",keyword);
-    error->all(FLERR,str);
-  }
 
   // error checks on header values
   // must be consistent with atom style and other header values

src/read_dump.cpp

@@ -289,13 +289,9 @@ bigint ReadDump::seek(bigint nrequest, int exact)
     for (ifile = 0; ifile < nfile; ifile++) {
       ntimestep = -1;
       if (multiproc) {
-        char *ptr = strchr(files[ifile],'%');
+        std::string multiname = files[ifile];
-        char *multiname = new char[strlen(files[ifile]) + 16];
+        multiname.replace(multiname.find("%"),1,"0");
-        *ptr = '\0';
+        readers[0]->open_file(multiname.c_str());
-        sprintf(multiname,"%s%d%s",files[ifile],0,ptr+1);
-        *ptr = '%';
-        readers[0]->open_file(multiname);
-        delete [] multiname;
       } else readers[0]->open_file(files[ifile]);
 
       while (1) {
@@ -337,13 +333,9 @@ bigint ReadDump::seek(bigint nrequest, int exact)
   if (multiproc && filereader) {
     for (int i = 0; i < nreader; i++) {
       if (me == 0 && i == 0) continue;    // proc 0, reader 0 already found it
-      char *ptr = strchr(files[currentfile],'%');
+      std::string multiname = files[currentfile];
-      char *multiname = new char[strlen(files[currentfile]) + 16];
+      multiname.replace(multiname.find("%"),1,fmt::format("{}",firstfile+i));
-      *ptr = '\0';
+      readers[i]->open_file(multiname.c_str());
-      sprintf(multiname,"%s%d%s",files[currentfile],firstfile+i,ptr+1);
-      *ptr = '%';
-      readers[i]->open_file(multiname);
-      delete [] multiname;
 
       bigint step;
       while (1) {
@@ -389,13 +381,9 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
       ntimestep = -1;
       if (ifile != currentfile) {
         if (multiproc) {
-          char *ptr = strchr(files[ifile],'%');
+          std::string multiname = files[ifile];
-          char *multiname = new char[strlen(files[ifile]) + 16];
+          multiname.replace(multiname.find("%"),1,"0");
-          *ptr = '\0';
+          readers[0]->open_file(multiname.c_str());
-          sprintf(multiname,"%s%d%s",files[ifile],0,ptr+1);
-          *ptr = '%';
-          readers[0]->open_file(multiname);
-          delete [] multiname;
         } else readers[0]->open_file(files[ifile]);
       }
 
@@ -447,13 +435,9 @@ bigint ReadDump::next(bigint ncurrent, bigint nlast, int nevery, int nskip)
   if (multiproc && filereader) {
     for (int i = 0; i < nreader; i++) {
       if (me == 0 && i == 0) continue;
-      char *ptr = strchr(files[currentfile],'%');
+      std::string multiname = files[currentfile];
-      char *multiname = new char[strlen(files[currentfile]) + 16];
+      multiname.replace(multiname.find("%"),1,fmt::format("{}",firstfile+i));
-      *ptr = '\0';
+      readers[i]->open_file(multiname.c_str());
-      sprintf(multiname,"%s%d%s",files[currentfile],firstfile+i,ptr+1);
-      *ptr = '%';
-      readers[i]->open_file(multiname);
-      delete [] multiname;
 
       bigint step;
       while (1) {

src/read_restart.cpp

@@ -104,19 +104,14 @@ void ReadRestart::command(int narg, char **arg)
 
   if (me == 0) {
     if (screen) fprintf(screen,"Reading restart file ...\n");
-    char *hfile;
+    std::string hfile = file;
     if (multiproc) {
-      hfile = new char[strlen(file) + 16];
+      hfile.replace(hfile.find("%"),1,"base");
-      char *ptr = strchr(file,'%');
+    }
-      *ptr = '\0';
+    fp = fopen(hfile.c_str(),"rb");
-      sprintf(hfile,"%s%s%s",file,"base",ptr+1);
-      *ptr = '%';
-    } else hfile = file;
-    fp = fopen(hfile,"rb");
     if (fp == NULL)
       error->one(FLERR,fmt::format("Cannot open restart file {}: {}",
                                    hfile, utils::getsyserror()));
-    if (multiproc) delete [] hfile;
   }
 
   // read magic string, endian flag, format revision
@@ -272,14 +267,10 @@ void ReadRestart::command(int narg, char **arg)
 
   else if (nprocs <= multiproc_file) {
 
-    char *procfile = new char[strlen(file) + 16];
-    char *ptr = strchr(file,'%');
-
     for (int iproc = me; iproc < multiproc_file; iproc += nprocs) {
-      *ptr = '\0';
+      std::string procfile = file;
-      sprintf(procfile,"%s%d%s",file,iproc,ptr+1);
+      procfile.replace(procfile.find("%"),1,fmt::format("{}",iproc));
-      *ptr = '%';
+      fp = fopen(procfile.c_str(),"rb");
-      fp = fopen(procfile,"rb");
       if (fp == NULL)
         error->one(FLERR,fmt::format("Cannot open restart file {}: {}",
                                      procfile, utils::getsyserror()));
@@ -309,8 +300,6 @@ void ReadRestart::command(int narg, char **arg)
       fclose(fp);
       fp = NULL;
     }
-
-    delete [] procfile;
   }
 
   // input of multiple native files with procs > files
@@ -343,16 +332,12 @@ void ReadRestart::command(int narg, char **arg)
     MPI_Comm_split(world,icluster,0,&clustercomm);
 
     if (filereader) {
-      char *procfile = new char[strlen(file) + 16];
+      std::string procfile = file;
-      char *ptr = strchr(file,'%');
+      procfile.replace(procfile.find("%"),1,fmt::format("{}",icluster));
-      *ptr = '\0';
+      fp = fopen(procfile.c_str(),"rb");
-      sprintf(procfile,"%s%d%s",file,icluster,ptr+1);
-      *ptr = '%';
-      fp = fopen(procfile,"rb");
       if (fp == NULL)
         error->one(FLERR,fmt::format("Cannot open restart file {}: {}",
                                      procfile, utils::getsyserror()));
-      delete [] procfile;
     }
 
     int flag,procsperfile;
@@ -618,10 +603,9 @@ void ReadRestart::file_search(char *inpfile, char *outfile)
   // create outfile with maxint substituted for "*"
   // use original inpfile, not pattern, since need to retain "%" in filename
 
-  ptr = strchr(inpfile,'*');
+  std::string newoutfile = inpfile;
-  *ptr = '\0';
+  newoutfile.replace(newoutfile.find("*"),1,fmt::format("{}",maxnum));
-  sprintf(outfile,"%s" BIGINT_FORMAT "%s",inpfile,maxnum,ptr+1);
+  strcpy(outfile,newoutfile.c_str());
-  *ptr = '*';
 
   // clean up
 

src/reset_ids.cpp

@@ -24,6 +24,7 @@
 #include "memory.h"
 #include "error.h"
 #include "utils.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 
@@ -252,12 +253,9 @@ void ResetIDs::command(int narg, char **arg)
 
   int all;
   MPI_Allreduce(&badcount,&all,1,MPI_INT,MPI_SUM,world);
-  if (all) {
+  if (all)
-    char str[128];
+    error->all(FLERR,fmt::format("Reset_ids missing {} bond topology atom IDs - "
-    sprintf(str,"Reset_ids missing %d bond topology atom IDs - "
+                                 "use comm_modify cutoff",all));
-            "use comm_modify cutoff",all);
-    error->all(FLERR,str);
-  }
 
   // reset IDs and atom map for owned atoms
 

src/thermo.cpp

@@ -45,6 +45,7 @@
 #include "error.h"
 #include "math_const.h"
 #include "utils.h"
+#include "fmt/format.h"
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -423,21 +424,15 @@ bigint Thermo::lost_check()
 
   // error message
 
-  if (lostflag == Thermo::ERROR) {
+  if (lostflag == Thermo::ERROR)
-    char str[64];
+    error->all(FLERR,fmt::format("Lost atoms: original {} current {}",
-    sprintf(str,
+                                 atom->natoms,ntotal));
-            "Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
-            atom->natoms,ntotal);
-    error->all(FLERR,str);
-  }
 
   // warning message
 
-  char str[64];
+  if (me == 0)
-  sprintf(str,
+    error->warning(FLERR,fmt::format("Lost atoms: original {} current {}",
-          "Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
+                                     atom->natoms,ntotal),0);
-          atom->natoms,ntotal);
-  if (me == 0) error->warning(FLERR,str,0);
 
   // reset total atom count