example with augmented utils::bounds

option to check for type label

src/FEP/fix_adapt_fep.cpp

@@ -91,20 +91,10 @@ 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]);
-      char *typestr = nullptr;
+      utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes,
-      typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp);
+                    adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM);
-      if (typestr)
+      utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes,
-        adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp);
+                    adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM);
-      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
 
@@ -140,13 +130,8 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
         adapt[nadapt].aparam = CHARGE;
         chgflag = 1;
       } else error->all(FLERR,"Illegal fix adapt/fep command");
-      char *typestr = nullptr;
+      utils::bounds(FLERR, arg[iarg+2], 1, atom->ntypes,
-      typestr = utils::expand_type(FLERR, arg[iarg+2], Atom::ATOM, lmp);
+                    adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM);
-      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 };
+  enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4, NONTYPE = 5 };
   enum { NUMERIC = 0, LABELS = 1 };
   enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 };
 

src/fix_adapt.cpp

@@ -99,20 +99,10 @@ 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]);
-      char *typestr = nullptr;
+      utils::bounds(FLERR, arg[iarg+3], 1, atom->ntypes,
-      typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp);
+                    adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM);
-      if (typestr)
+      utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes,
-        adapt[nadapt].ilo = adapt[nadapt].ihi = utils::inumeric(FLERR, typestr, false, lmp);
+                    adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM);
-      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
 
@@ -136,13 +126,8 @@ 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]);
-      char *typestr = nullptr;
+      utils::bounds(FLERR, arg[iarg+3], 1, atom->nbondtypes,
-      typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::BOND, lmp);
+                    adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::BOND);
-      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]);
@@ -154,13 +139,8 @@ 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]);
-      char *typestr = nullptr;
+      utils::bounds(FLERR, arg[iarg+3], 1, atom->nangletypes,
-      typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ANGLE, lmp);
+                    adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ANGLE);
-      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

@@ -596,15 +596,24 @@ 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,
+void utils::bounds(const char *file, int line, const std::string &str, bigint nmin,
-                   bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error)
+                   bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, int mode = Atom::NONTYPE)
 {
   nlo = nhi = -1;
 
-  // check for illegal charcters
+  if (mode != Atom::NONTYPE) {
+    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);
@@ -642,11 +651,11 @@ void utils::bounds(const char *file, int line, const std::string &str,
 }
 
 template void utils::bounds<>(const char *, int, const std::string &,
-                              bigint, bigint, int &, int &, Error *);
+                              bigint, bigint, int &, int &, Error *, int);
 template void utils::bounds<>(const char *, int, const std::string &,
-                              bigint, bigint, long &, long &, Error *);
+                              bigint, bigint, long &, long &, Error *, int);
 template void utils::bounds<>(const char *, int, const std::string &,
-                              bigint, bigint, long long &, long long &, Error *);
+                              bigint, bigint, long long &, long long &, Error *, int);
 // clang-format on
 
 /* -------------------------------------------------------------------------

src/utils.h

@@ -310,9 +310,10 @@ 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 five cases:
+   * and *nhi* according to the following six 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;
@@ -325,11 +326,12 @@ 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);
+              TYPE &nlo, TYPE &nhi, Error *error, int mode);
 
   /*! Expand list of arguments when containing fix/compute wildcards
    *