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update parser for label2type() function with better argument checking and handling of ',' in labels

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This commit is contained in:
Axel Kohlmeyer
2022-09-07 15:36:46 -04:00
parent 039f8c712a
commit 97717d7cba
1 changed files with 11 additions and 5 deletions
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16
src/variable.cpp
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@ -3953,6 +3953,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
// parse contents for comma-separated args // parse contents for comma-separated args
// narg = number of args, args = strings between commas // narg = number of args, args = strings between commas
std::string contents_copy(contents); // for label2type
char *args[MAXFUNCARG]; char *args[MAXFUNCARG];
int narg = parse_args(contents,args); int narg = parse_args(contents,args);
@ -4377,15 +4379,17 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
} else argstack[nargstack++] = value; } else argstack[nargstack++] = value;
} else if (strcmp(word,"label2type") == 0) { } else if (strcmp(word,"label2type") == 0) {
if (narg != 2) print_var_error(FLERR,"Invalid label2type() function syntax in variable formula",ivar);
if (!atom->labelmapflag) if (!atom->labelmapflag)
print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar); print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar);
int value; auto pos = contents_copy.find_first_of(',');
std::string kind = args[0]; if (pos == std::string::npos)
std::string typestr = utils::trim(utils::utf8_subst(args[1])); print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula",
contents_copy), ivar);
std::string typestr = contents_copy.substr(pos+1);
std::string kind = contents_copy.substr(0, pos);
int value = -1;
if (kind == "atom") { if (kind == "atom") {
value = atom->lmap->find(typestr,Atom::ATOM); value = atom->lmap->find(typestr,Atom::ATOM);
} else if (kind == "bond") { } else if (kind == "bond") {
@ -4396,6 +4400,8 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
value = atom->lmap->find(typestr,Atom::DIHEDRAL); value = atom->lmap->find(typestr,Atom::DIHEDRAL);
} else if (kind == "improper") { } else if (kind == "improper") {
value = atom->lmap->find(typestr,Atom::IMPROPER); value = atom->lmap->find(typestr,Atom::IMPROPER);
} else {
print_var_error(FLERR, fmt::format("Invalid type kind {} in variable formula",kind), ivar);
} }
if (value == -1) if (value == -1)