ICODE-ADC/lammps
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Fix the index for get argument and correct the string variable format

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This commit is contained in:
Yaser Afshar
2021-02-16 15:12:56 -06:00
parent 21a60235eb
commit c139adf95b
1 changed files with 13 additions and 5 deletions
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18
src/KIM/kim_param.cpp
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@ -346,6 +346,8 @@ void KimParam::command(int narg, char **arg)
if (i < narg) {
// Get the variable/variable_base name
varname = arg[i++];
if (varname == "split" || varname == "list" || varname == "explicit")
error->all(FLERR, "Illegal variable name in 'kim param get'");
} else {
std::string msg("Wrong number of arguments in 'kim param get' ");
msg += "command.\nThe LAMMPS variable name is mandatory";
@ -362,15 +364,22 @@ void KimParam::command(int narg, char **arg)
for (int j = 0, k = nlbound; j < nvars; ++j, ++k) {
varsname[j] = fmt::format("{}_{}", varname, k);
}
++i;
} else if (strcmp(arg[i], "list") == 0) {
list_requested = true;
varsname.resize(1);
varsname[0] = varname;
++i;
// Default explicit (optional) formatarg
} else if (i - 1 + nvars - 1 < narg) {
varsname.resize(nvars);
--i;
for (int j = 0; j < nvars; ++j, ++i) varsname[j] = arg[i];
for (int j = 0; j < nvars; ++j, ++i) {
varsname[j] = arg[i];
if (varsname[j] == "split" || varsname[j] == "list" ||
varsname[j] == "explicit")
error->all(FLERR, "Illegal variable name in 'kim param get'");
}
if (i < narg) {
if (strcmp(arg[i], "explicit") == 0) ++i;
}
@ -396,8 +405,7 @@ void KimParam::command(int narg, char **arg)
++i;
} else {
if ((strcmp(arg[i], "list") == 0) ||
(strcmp(arg[i], "explicit") == 0))
++i;
(strcmp(arg[i], "explicit") == 0)) ++i;
varsname[0] = varname;
}
@ -427,7 +435,7 @@ void KimParam::command(int narg, char **arg)
str += fmt::format(" {}", V);
}
auto setcmd = fmt::format("{} string {}", varsname[0], str);
auto setcmd = fmt::format("{} string \"{}\"", varsname[0], str);
input->variable->set(setcmd);
input->write_echo(fmt::format("variable {}\n", setcmd));
@ -465,7 +473,7 @@ void KimParam::command(int narg, char **arg)
str += fmt::format(" {}", V);
}
auto setcmd = fmt::format("{} string {}", varsname[0], str);
auto setcmd = fmt::format("{} string \"{}\"", varsname[0], str);
input->variable->set(setcmd);
input->write_echo(fmt::format("variable {}\n", setcmd));