Changes and Comments in response to Axel's suggestions (1cee0cf5) · Commits · 郑智淋 / lammps

src/KIM/kim_interactions.cpp

+14 −3

Original line number	Diff line number	Diff line
		@@ -232,8 +232,19 @@ void KimInteractions::do_setup(int narg, char **arg)
		char * strword;
		strcpy(strbuf,sim_value);
		strword = strtok(strbuf," \t");
		if (0==strcmp(strword,"kim_match_pairs")) {
		kim_match_pairs(sim_value);
		if (0==strcmp(strword,"KIM_MATCH_PAIRS")) {
		// Notes regarding the KIM_MATCH_PAIRS command
		// * This is an INTERNAL command.
		// * It is intended for use only by KIM Simulator Models.
		// * It is not possible to use this command outside of the context
		// of the kim_interactions command and KIM Simulator Models.
		// * The command performs a transformation from symbolic
		// string-based atom types to lammps numeric atom types for
		// the pair_coeff settings.
		// * The command is not documented fully as it is expected to be
		// temporary. Eventually it should be replaced by a more
		// comprehensive symbolic types support in lammps.
		KIM_MATCH_PAIRS(sim_value);
		} else {
		input->one(sim_value);
		}
		@@ -276,7 +287,7 @@ void KimInteractions::do_setup(int narg, char **arg)

		/* ---------------------------------------------------------------------- */

		void KimInteractions::kim_match_pairs(char const *const input_line) const
		void KimInteractions::KIM_MATCH_PAIRS(char const *const input_line) const
		{
		char strbuf[MAXLINE];
		strcpy(strbuf,input_line);

+1 −1

Original line number	Diff line number	Diff line
		@@ -77,7 +77,7 @@ class KimInteractions : protected Pointers {
		private:
		void do_setup(int, char **);
		int species_to_atomic_no(std::string const species) const;
		void kim_match_pairs(char const *const input_line) const;
		void KIM_MATCH_PAIRS(char const *const input_line) const;
		void kim_interactions_log_delimiter(std::string const begin_end) const;
		};