Updating the 'kim_query' default behavior and adding the 'list' setting (5ce8860d) · Commits · 郑智淋 / lammps

src/KIM/kim_query.cpp

+28 −10

Original line number	Original line	Diff line number	Diff line
	@@ -13,7 +13,8 @@

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	Contributing authors: Axel Kohlmeyer (Temple U),		Contributing authors: Axel Kohlmeyer (Temple U),
	Ryan S. Elliott (UMN)		Ryan S. Elliott (UMN),
			Yaser Afshar (UMN)
	------------------------------------------------------------------------- */		------------------------------------------------------------------------- */

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	@@ -105,15 +106,25 @@ void KimQuery::command(int narg, char **arg)
	model_name = (char *)fix_store->getptr("model_name");		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'");


	varname = arg[0];		varname = arg[0];
	bool split = false;		bool split = false;
	if (0 == strcmp("split",arg[1])) {		if (0 == strcmp("split",arg[1])) {
	if (narg == 2) error->all(FLERR,"Illegal kim_query command");		if (narg == 2) error->all(FLERR,"Illegal kim_query command");
			if (0 == strcmp("list",arg[2]))
			error->all(FLERR,"Illegal kim_query command");
	split = true;		split = true;
	arg++;		arg++;
	narg--;		narg--;
	}		}

			// The “list” is the default setting
			// the result is returned as a space-separated list of values in variable
			if (0 == strcmp("list",arg[1])) {
			if (narg == 2) error->all(FLERR,"Illegal kim_query command");
			if (split) error->all(FLERR,"Illegal kim_query command");
			arg++;
			narg--;
			}
	function = arg[1];		function = arg[1];
	for (int i = 2; i < narg; ++i)		for (int i = 2; i < narg; ++i)
	{		{
	@@ -143,12 +154,13 @@ void KimQuery::command(int narg, char **arg)

	kim_query_log_delimiter("begin");		kim_query_log_delimiter("begin");
	char *varcmd = new char[3];		char *varcmd = new char[3];
	if (split) {		varcmd[1] = (char *) "string";
	int counter = 1;
	std::stringstream ss(value);		std::stringstream ss(value);
	std::string token;		std::string token;
	varcmd[1] = (char *) "string";

			if (split) {
			int counter = 1;
	while(std::getline(ss, token, ',')) {		while(std::getline(ss, token, ',')) {
	token.erase(0,token.find_first_not_of(" \n\r\t")); // ltrim		token.erase(0,token.find_first_not_of(" \n\r\t")); // ltrim
	token.erase(token.find_last_not_of(" \n\r\t") + 1); // rtrim		token.erase(token.find_last_not_of(" \n\r\t") + 1); // rtrim
	@@ -161,11 +173,17 @@ void KimQuery::command(int narg, char **arg)
	}		}
	} else {		} else {
	varcmd[0] = varname;		varcmd[0] = varname;
	varcmd[1] = (char *) "string";		std::string value_string;
	varcmd[2] = value;		while(std::getline(ss, token, ',')) {
			token.erase(0,token.find_first_not_of(" \n\r\t")); // ltrim
			token.erase(token.find_last_not_of(" \n\r\t") + 1); // rtrim
			if (value_string.size() && token.size())
			value_string += " ";
			value_string += token;
			}
			varcmd[2] = const_cast<char *>(value_string.c_str());;
	input->variable->set(3,varcmd);		input->variable->set(3,varcmd);
			echo_var_assign(varname, value_string);
	echo_var_assign(varname, value);
	}		}
	kim_query_log_delimiter("end");		kim_query_log_delimiter("end");

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