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direct type label for group

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This commit is contained in:
Jacob Gissinger
2024-04-22 00:29:23 -04:00
parent cf6522eebb
commit 44ec209796
2 changed files with 39 additions and 22 deletions
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48
src/group.cpp
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@ -229,12 +229,16 @@ void Group::assign(int narg, char **arg)
else error->all(FLERR,"Illegal group command");
tagint bound1,bound2;
bound1 = utils::tnumeric(FLERR,arg[3],false,lmp);
if (category == TYPE)
bound1 = (tagint) utils::expand_type_int(FLERR, arg[3], Atom::ATOM, lmp);
else bound1 = utils::tnumeric(FLERR, arg[3], false, lmp);
bound2 = -1;
if (condition == BETWEEN) {
if (narg != 5) error->all(FLERR,"Illegal group command");
bound2 = utils::tnumeric(FLERR,arg[4],false,lmp);
if (category == TYPE)
bound2 = (tagint) utils::expand_type_int(FLERR, arg[4], Atom::ATOM, lmp);
else bound2 = utils::tnumeric(FLERR, arg[4], false, lmp);
} else if (narg != 4) error->all(FLERR,"Illegal group command");
int *attribute = nullptr;
@ -304,26 +308,34 @@ void Group::assign(int narg, char **arg)
else if (category == MOLECULE) tattribute = atom->molecule;
else if (category == ID) tattribute = atom->tag;
char *typestr = nullptr;
tagint start,stop,delta;
for (int iarg = 2; iarg < narg; iarg++) {
delta = 1;
try {
ValueTokenizer values(arg[iarg],":");
start = values.next_tagint();
if (utils::strmatch(arg[iarg],"^-?\\d+$")) {
stop = start;
} else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) {
stop = values.next_tagint();
} else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) {
stop = values.next_tagint();
delta = values.next_tagint();
} else throw TokenizerException("Syntax error","");
} catch (TokenizerException &e) {
error->all(FLERR,"Incorrect range string '{}': {}",arg[iarg],e.what());
if (category == TYPE) {
delete[] typestr;
typestr = utils::expand_type(FLERR, arg[iarg], Atom::ATOM, lmp);
if (typestr) stop = start = utils::tnumeric(FLERR, typestr, false, lmp);
}
if (typestr == nullptr) {
try {
ValueTokenizer values(arg[iarg],":");
start = values.next_tagint();
if (utils::strmatch(arg[iarg],"^-?\\d+$")) {
stop = start;
} else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) {
stop = values.next_tagint();
} else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) {
stop = values.next_tagint();
delta = values.next_tagint();
} else throw TokenizerException("Syntax error","");
} catch (TokenizerException &e) {
error->all(FLERR,"Incorrect range string '{}': {}",arg[iarg],e.what());
}
if (delta < 1)
error->all(FLERR,"Illegal range increment value");
}
if (delta < 1)
error->all(FLERR,"Illegal range increment value");
// add to group if attribute matches value or sequence
@ -337,6 +349,8 @@ void Group::assign(int narg, char **arg)
(tattribute[i]-start) % delta == 0) mask[i] |= bit;
}
}
delete[] typestr;
}
// style = variable