simplify

src/EXTRA-FIX/fix_npt_cauchy.cpp

@@ -2460,30 +2460,17 @@ double FixNPTCauchy::memory_usage()
 void FixNPTCauchy::CauchyStat_init()
 {
   if (comm->me == 0) {
-    if (screen) {
+    std::string mesg = fmt::format("Using fix npt/cauchy with alpha={:f.8}\n",alpha);
-      fprintf(screen,"Using fix npt/cauchy with alpha=%f\n",alpha);
+    if (restartPK==1) {
-      if (restartPK==1) {
+      mesg += "   (this is a continuation run)\n";
-        fprintf(screen,"   (this is a continuation run)\n");
+    } else {
-      } else {
+      mesg += "   (this is NOT a continuation run)\n";
-        fprintf(screen,"   (this is NOT a continuation run)\n");
-      }
-    }
-    if (logfile) {
-      fprintf(logfile,"Using fix npt/cauchy with alpha=%f\n",alpha);
-      if (restartPK==1) {
-        fprintf(logfile,"   this is a continuation run\n");
-      } else {
-        fprintf(logfile,"   this is NOT a continuation run\n");
-      }
     }
+    utils::logmesg(lmp, mesg);
   }
 
-  if (!id_store) {
+  if (!id_store)
-    int n = strlen(id) + 14;
+    id_store = utils::strdup(std::string(id) + "_FIX_NH_STORE");
-    id_store = new char[n];
-    strcpy(id_store,id);
-    strcat(id_store,"_FIX_NH_STORE");
-  }
   restart_stored = modify->find_fix(id_store);
 
   if (restartPK==1 && restart_stored < 0)
@@ -2491,19 +2478,10 @@ void FixNPTCauchy::CauchyStat_init()
                " must follow a previously equilibrated npt/cauchy run");
 
   if (alpha<=0.0)
-    error->all(FLERR,"Illegal fix npt/cauchy command: "
+    error->all(FLERR,"Illegal fix npt/cauchy command: Alpha cannot be zero or negative.");
-               " Alpha cannot be zero or negative.");
 
   if (restart_stored < 0) {
-    char **newarg = new char *[6];
+    modify->add_fix(std::string(id_store) + "all STORE global 1 6");
-    newarg[0] = id_store;
-    newarg[1] = (char *) "all";
-    newarg[2] = (char *) "STORE";
-    newarg[3] = (char *) "global";
-    newarg[4] = (char *) "1";
-    newarg[5] = (char *) "6";
-    modify->add_fix(6,newarg);
-    delete[] newarg;
     restart_stored = modify->find_fix(id_store);
   }
   init_store = (FixStore *)modify->fix[restart_stored];

src/FEP/fix_adapt_fep.cpp

@@ -282,13 +282,9 @@ void FixAdaptFEP::init()
       anypair = 1;
       Pair *pair = nullptr;
 
-      if (lmp->suffix_enable) {
+      if (lmp->suffix_enable)
-        char psuffix[128];
+        pair = force->pair_match(std::string(pstyle)+"/"+lmp->suffix,1);
-        strcpy(psuffix,ad->pstyle);
+
-        strcat(psuffix,"/");
-        strcat(psuffix,lmp->suffix);
-        pair = force->pair_match(psuffix,1);
-      }
       if (pair == nullptr) pair = force->pair_match(ad->pstyle,1);
       if (pair == nullptr)
         error->all(FLERR, "Fix adapt/fep pair style does not exist");

src/PLUMED/fix_plumed.cpp

@@ -176,11 +176,7 @@ FixPlumed::FixPlumed(LAMMPS *lmp, int narg, char **arg) :
       if (universe->existflag == 1) {
         // Each replica writes an independent log file
         //  with suffix equal to the replica id
-        char str_num[32], logFile[1024];
+        p->cmd("setLogFile",fmt::format("{}.{}",arg[i],universe->iworld).c_str());
-        sprintf(str_num,".%d",universe->iworld);
-        strncpy(logFile,arg[i],1024-32);
-        strcat(logFile,str_num);
-        p->cmd("setLogFile",logFile);
         next=0;
       } else {
         // partition option not used

src/fix_adapt.cpp

@@ -331,15 +331,9 @@ void FixAdapt::init()
         nsub = utils::inumeric(FLERR,cptr+1,false,lmp);
       }
 
-      if (lmp->suffix_enable) {
+      if (lmp->suffix_enable)
-        int len = 2 + strlen(pstyle) + strlen(lmp->suffix);
+        ad->pair = force->pair_match(fmt::format("{}/{}",pstyle,lmp->suffix),1,nsub);
-        char *psuffix = new char[len];
+
-        strcpy(psuffix,pstyle);
-        strcat(psuffix,"/");
-        strcat(psuffix,lmp->suffix);
-        ad->pair = force->pair_match(psuffix,1,nsub);
-        delete[] psuffix;
-      }
       if (ad->pair == nullptr) ad->pair = force->pair_match(pstyle,1,nsub);
       if (ad->pair == nullptr)
         error->all(FLERR,"Fix adapt pair style does not exist");
@@ -374,15 +368,9 @@ void FixAdapt::init()
       anybond = 1;
 
       char *bstyle = utils::strdup(ad->bstyle);
-      if (lmp->suffix_enable) {
+      if (lmp->suffix_enable)
-        int len = 2 + strlen(bstyle) + strlen(lmp->suffix);
+        ad->bond = force->bond_match(fmt::format("{}/{}",bstyle,lmp->suffix));
-        char *bsuffix = new char[len];
+
-        strcpy(bsuffix,bstyle);
-        strcat(bsuffix,"/");
-        strcat(bsuffix,lmp->suffix);
-        ad->bond = force->bond_match(bsuffix);
-        delete [] bsuffix;
-      }
       if (ad->bond == nullptr) ad->bond = force->bond_match(bstyle);
       if (ad->bond == nullptr )
         error->all(FLERR,"Fix adapt bond style does not exist");

src/input.cpp

@@ -614,8 +614,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
       }
 
       if (value == nullptr)
-        error->one(FLERR,"Substitution for illegal "
+        error->one(FLERR,"Substitution for illegal variable {}",var);
-                                     "variable {}",var);
 
       // check if storage in str2 needs to be expanded
       // re-initialize ptr and ptr2 to the point beyond the variable.