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update the error messages to 'kim query' and clean up the code

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This commit is contained in:
Yaser Afshar
2021-02-12 05:54:33 -06:00
parent a859643bac
commit 7d7c433fd7
1 changed files with 14 additions and 12 deletions
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26
src/KIM/kim_query.cpp
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@ -96,9 +96,9 @@ static size_t write_callback(void *, size_t, size_t, void *);
void KimQuery::command(int narg, char **arg)
{
if (narg < 2) error->all(FLERR,"Illegal kim_query command");
if (narg < 2) error->all(FLERR,"Illegal 'kim query' command");
// check if we had a kim_init command by finding fix STORE/KIM
// check if we had a kim init command by finding fix STORE/KIM
// retrieve model name.
char *model_name;
@ -106,17 +106,17 @@ void KimQuery::command(int narg, char **arg)
if (ifix >= 0) {
FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
model_name = (char *)fix_store->getptr("model_name");
} else error->all(FLERR,"Must use 'kim_init' before 'kim_query'");
} else error->all(FLERR,"Must use 'kim init' before 'kim query'");
char *varname = arg[0];
bool split = false;
if (strcmp("split",arg[1]) == 0) {
if (narg == 2) error->all(FLERR,"Illegal kim_query command.\nThe keyword "
if (narg == 2) error->all(FLERR,"Illegal 'kim query' command.\nThe keyword "
"'split' must be followed by the name of "
"the query function");
if (strcmp("list",arg[2]) == 0)
error->all(FLERR,"Illegal kim_query command.\nThe 'list' keyword "
error->all(FLERR,"Illegal 'kim query' command.\nThe 'list' keyword "
"can not be used after 'split'");
split = true;
arg++;
@ -126,7 +126,7 @@ void KimQuery::command(int narg, char **arg)
// The “list” is the default setting
// the result is returned as a space-separated list of values in variable
if (strcmp("list",arg[1]) == 0) {
if (narg == 2) error->all(FLERR,"Illegal kim_query command.\nThe 'list' "
if (narg == 2) error->all(FLERR,"Illegal 'kim query' command.\nThe 'list' "
"keyword must be followed by ('split' "
"and) the name of the query function");
arg++;
@ -136,11 +136,11 @@ void KimQuery::command(int narg, char **arg)
char *function = arg[1];
for (int i = 2; i < narg; ++i) {
if (strncmp("model=",arg[i],6) == 0)
error->all(FLERR,"Illegal 'model' key in kim_query command");
error->all(FLERR,"Illegal 'model' key in 'kim query' command");
if (!strchr(arg[i], '=') || !strchr(arg[i], '[') || !strchr(arg[i], ']'))
error->all(FLERR,fmt::format("Illegal query format.\nInput argument of "
"`{}` to kim_query is wrong. The query "
"`{}` to 'kim query' is wrong. The query "
"format is the keyword=[value], where value "
"is always an array of one or more "
"comma-separated items", arg[i]));
@ -161,7 +161,8 @@ void KimQuery::command(int narg, char **arg)
error->all(FLERR,fmt::format("OpenKIM query returned no results"));
}
input->write_echo("#=== BEGIN kim-query =========================================\n");
input->write_echo("#=== BEGIN kim query =================================="
"=======\n");
ValueTokenizer values(value, ",");
if (split) {
int counter = 1;
@ -182,11 +183,12 @@ void KimQuery::command(int narg, char **arg)
input->variable->set(setcmd);
input->write_echo(fmt::format("variable {}\n", setcmd));
}
input->write_echo("#=== END kim-query ===========================================\n\n");
input->write_echo("#=== END kim query ===================================="
"=======\n\n");
delete[] value;
#else
error->all(FLERR,"Cannot use 'kim_query' command when KIM package "
error->all(FLERR,"Cannot use 'kim query' command when KIM package "
"is compiled without support for libcurl");
#endif
}
@ -292,7 +294,7 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
}
}
std::string user_agent = fmt::format("kim_query--LAMMPS/{} ({})",
std::string user_agent = fmt::format("kim query--LAMMPS/{} ({})",
LAMMPS_VERSION, Info::get_os_info());
curl_easy_setopt(handle, CURLOPT_USERAGENT, user_agent.c_str());