diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp index e1d7376b59..f457a12adf 100644 --- a/src/FEP/fix_adapt_fep.cpp +++ b/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, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); - utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); + if (typestr) + 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, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); + char *typestr = nullptr; + 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"); diff --git a/src/atom.h b/src/atom.h index 5d270097ca..f238b2d5b1 100644 --- a/src/atom.h +++ b/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 }; diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp index 438d31a5f9..d68c5f368a 100644 --- a/src/fix_adapt.cpp +++ b/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, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ATOM); - utils::bounds(FLERR, arg[iarg+4], 1, atom->ntypes, - adapt[nadapt].jlo, adapt[nadapt].jhi, error, Atom::ATOM); + char *typestr = nullptr; + typestr = utils::expand_type(FLERR, arg[iarg+3], Atom::ATOM, lmp); + if (typestr) + 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, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::BOND); + char *typestr = nullptr; + 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, - adapt[nadapt].ilo, adapt[nadapt].ihi, error, Atom::ANGLE); + char *typestr = nullptr; + 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]); diff --git a/src/utils.cpp b/src/utils.cpp index 013b67dfc2..55b029fc0d 100644 --- a/src/utils.cpp +++ b/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 -void utils::bounds(const char *file, int line, const std::string &str, bigint nmin, - bigint nmax, TYPE &nlo, TYPE &nhi, Error *error, int mode = Atom::NONTYPE) +void utils::bounds(const char *file, int line, const std::string &str, + bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error) { nlo = nhi = -1; - 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 + // check for illegal charcters 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 /* ------------------------------------------------------------------------- diff --git a/src/utils.h b/src/utils.h index 6cb67a0d9f..383927ad34 100644 --- a/src/utils.h +++ b/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 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 *