Revert "example with augmented utils::bounds"

This reverts commit 25d4b3484d.

src/FEP/fix_adapt_fep.cpp

@@ -91,10 +91,20 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
       adapt[nadapt].which = PAIR;
       adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]);
       adapt[nadapt].pparam = utils::strdup(arg[iarg+2]);
-      utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes,
+      char *typestr = nullptr;
-                    adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM);
+      typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp);
-      utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes,
+      if (typestr)
-                    adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM);
+        adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp);
+      else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes,
+                         adapt[nadapt].ilo, adapt[nadapt].ihi, error);
+      delete[] typestr;
+      typestr = nullptr;
+      typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp);
+      if (typestr)
+        adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp);
+      else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes,
+                         adapt[nadapt].jlo, adapt[nadapt].jhi, error);
+      delete[] typestr;
 
       // switch i,j if i > j, if wildcards were not used
 
@@ -130,8 +140,13 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
         adapt[nadapt].aparam = CHARGE;
         chgflag = 1;
       } else error->all(FLERR,"Illegal fix adapt/fep command");
-      utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes,
+      char *typestr = nullptr;
-                    adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM);
+      typestr = utils::expand_type(FLERR, arg[iarg+2], Atom::ATOM, lmp);
+      if (typestr)
+        adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp);
+      else utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes,
+                         adapt[nadapt].ilo, adapt[nadapt].ihi, error);
+      delete[] typestr;
       if (utils::strmatch(arg[iarg+3],"^v_")) {
         adapt[nadapt].var = utils::strdup(arg[iarg+3]+2);
       } else error->all(FLERR,"Illegal fix adapt/fep command");

src/atom.h

@@ -33,7 +33,7 @@ class Atom : protected Pointers {
   enum { DOUBLE, INT, BIGINT };
   enum { GROW = 0, RESTART = 1, BORDER = 2 };
   enum { ATOMIC = 0, MOLECULAR = 1, TEMPLATE = 2 };
-  enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4, NONTYPE = 5 };
+  enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4 };
   enum { NUMERIC = 0, LABELS = 1 };
   enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 };
 

src/fix_adapt.cpp

@@ -99,10 +99,20 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
       adapt[nadapt].pair = nullptr;
       adapt[nadapt].pstyle = utils::strdup(arg[iarg+1]);
       adapt[nadapt].pparam = utils::strdup(arg[iarg+2]);
-      utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes,
+      char *typestr = nullptr;
-                    adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM);
+      typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp);
-      utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes,
+      if (typestr)
-                    adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM);
+        adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp);
+      else utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes,
+                         adapt[nadapt].ilo, adapt[nadapt].ihi, error);
+      delete[] typestr;
+      typestr = nullptr;
+      typestr = utils::expand_type(FLERR, arg[iarg+4], Atom::ATOM, lmp);
+      if (typestr)
+        adapt[nadapt].jlo = adapt[nadapt].jhi = utils::inumeric(FLERR, typestr, false, lmp);
+      else utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes,
+                         adapt[nadapt].jlo, adapt[nadapt].jhi, error);
+      delete[] typestr;
 
       // switch i,j if i > j, if wildcards were not used
 
@@ -126,8 +136,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
       adapt[nadapt].bond = nullptr;
       adapt[nadapt].bstyle = utils::strdup(arg[iarg+1]);
       adapt[nadapt].bparam = utils::strdup(arg[iarg+2]);
-      utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes,
+      char *typestr = nullptr;
-                    adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::BOND);
+      typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::BOND, lmp);
+      if (typestr)
+        adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp);
+      else utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes,
+                         adapt[nadapt].ilo, adapt[nadapt].ihi, error);
+      delete[] typestr;
       if (utils::strmatch(arg[iarg+4],"^v_")) {
         adapt[nadapt].var = utils::strdup(arg[iarg+4]+2);
       } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]);
@@ -139,8 +154,13 @@ FixAdapt::FixAdapt(LAMMPS *lmp, int narg, char **arg) :
       adapt[nadapt].angle = nullptr;
       adapt[nadapt].astyle = utils::strdup(arg[iarg+1]);
       adapt[nadapt].aparam = utils::strdup(arg[iarg+2]);
-      utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes,
+      char *typestr = nullptr;
-                    adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ANGLE);
+      typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ANGLE, lmp);
+      if (typestr)
+        adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp);
+      else utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes,
+                         adapt[nadapt].ilo, adapt[nadapt].ihi, error);
+      delete[] typestr;
       if (utils::strmatch(arg[iarg+4],"^v_")) {
         adapt[nadapt].var = utils::strdup(arg[iarg+4]+2);
       } else error->all(FLERR,"Argument #{} must be variable not {}", iarg+5, arg[iarg+4]);

src/utils.cpp

@@ -596,24 +596,15 @@ tagint utils::tnumeric(const char *file, int line, const char *str, bool do_abor
 
 /* ----------------------------------------------------------------------
    compute bounds implied by numeric str with a possible wildcard asterisk
-   if str is a single number or type label, return nlo = nhi = label2type(str)
 ------------------------------------------------------------------------- */
 // clang-format off
 template <typename TYPE>
-void utils::bounds(const char *file, int line, const std::string &str, bigint nmin,
+void utils::bounds(const char *file, int line, const std::string &str,
-                   bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, int mode = Atom::NONTYPE)
+                   bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error)
 {
   nlo = nhi = -1;
 
-  if (mode != Atom::NONTYPE) {
+  // check for illegal charcters
-    char *typestr;
-    if ( typestr = utils::expand_type(FLERR, str, mode, lmp) )
-      nlo = nhi = utils::inumeric(FLERR, typestr, false, lmp);
-    delete[] typestr;
-    if (nlo > -1) return;
-  }
-
-  // check for illegal characters
   size_t found = str.find_first_not_of("*-0123456789");
   if (found != std::string::npos) {
     if (error) error->all(file, line, "Invalid range string: {}", str);
@@ -651,11 +642,11 @@ void utils::bounds(const char *file, int line, const std::string &str, bigint nm
 }
 
 template void utils::bounds<>(const char *, int, const std::string &,
-                              bigint, bigint, int &, int &, Error *, int);
+                              bigint, bigint, int &, int &, Error *);
 template void utils::bounds<>(const char *, int, const std::string &,
-                              bigint, bigint, long &, long &, Error *, int);
+                              bigint, bigint, long &, long &, Error *);
 template void utils::bounds<>(const char *, int, const std::string &,
-                              bigint, bigint, long long &, long long &, Error *, int);
+                              bigint, bigint, long long &, long long &, Error *);
 // clang-format on
 
 /* -------------------------------------------------------------------------

src/utils.h

@@ -310,10 +310,9 @@ namespace utils {
   /*! Compute index bounds derived from a string with a possible wildcard
    *
    * This functions processes the string in *str* and set the values of *nlo*
-   * and *nhi* according to the following six cases:
+   * and *nhi* according to the following five cases:
    *
    * - a single number, i: nlo = i; nhi = i;
-   * - a single type label, typestr: nlo = nhi = label2type(typestr)
    * - a single asterisk, \*: nlo = nmin; nhi = nmax;
    * - a single number followed by an asterisk, i\*: nlo = i; nhi = nmax;
    * - a single asterisk followed by a number, \*i: nlo = nmin; nhi = i;
@@ -326,12 +325,11 @@ namespace utils {
    * \param nmax     largest allowed upper bound
    * \param nlo      lower bound
    * \param nhi      upper bound
-   * \param mode     select labelmap using constants from Atom class
    * \param error    pointer to Error class for out-of-bounds messages */
 
   template <typename TYPE>
   void bounds(const char *file, int line, const std::string &str, bigint nmin, bigint nmax,
-              TYPE &nlo, TYPE &nhi, Error *error, int mode);
+              TYPE &nlo, TYPE &nhi, Error *error);
 
   /*! Expand list of arguments when containing fix/compute wildcards
    *