Merge pull request #2014 from ellio167/kim_charge (5855d334) · Commits · 郑智淋 / lammps

src/KIM/kim_interactions.cpp

+47 −24

Original line number	Diff line number	Diff line
		@@ -232,19 +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")) {
		// Notes regarding the KIM_MATCH_PAIRS command
		if (0==strcmp(strword,"KIM_SET_TYPE_PARAMETERS")) {
		// Notes regarding the KIM_SET_TYPE_PARAMETERS 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 pair_coeff and charge 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);
		KIM_SET_TYPE_PARAMETERS(sim_value);
		} else {
		input->one(sim_value);
		}
		@@ -287,12 +287,14 @@ void KimInteractions::do_setup(int narg, char **arg)

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

		void KimInteractions::KIM_MATCH_PAIRS(char const *const input_line) const
		void KimInteractions::KIM_SET_TYPE_PARAMETERS(char const *const input_line) const
		{
		char strbuf[MAXLINE];
		strcpy(strbuf,input_line);
		char cmd, filename;
		char cmd, key, *filename;
		int nocomment;
		cmd = strtok(strbuf," \t");
		key = strtok(NULL," \t");
		filename = strtok(NULL," \t");

		FILE *fp;
		@@ -301,13 +303,14 @@ void KimInteractions::KIM_MATCH_PAIRS(char const *const input_line) const
		error->one(FLERR,"Parameter file not found");
		}

		char species1, species2, the_rest, check;
		std::vector<char *> species;
		for (int i = 0; i < atom->ntypes; ++i)
		{
		char *str;
		str = strtok(NULL," \t");
		if (str == NULL)
		error->one(FLERR,"Incorrect args for KIM_MATCH_PAIRS command");
		error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command");
		species.push_back(str);
		}

		@@ -327,8 +330,11 @@ void KimInteractions::KIM_MATCH_PAIRS(char const *const input_line) const
		MPI_Bcast(&n,1,MPI_INT,0,world);
		MPI_Bcast(line,n,MPI_CHAR,0,world);

		char species1, species2, *the_rest;
		ptr = line;
		nocomment = line[0] != '#';

		if(nocomment) {
		if (strcmp(key,"pair") == 0) {
		species1 = strtok(ptr," \t");
		species2 = strtok(NULL," \t");
		the_rest = strtok(NULL,"\n");
		@@ -349,6 +355,23 @@ void KimInteractions::KIM_MATCH_PAIRS(char const *const input_line) const
		}
		}
		}
		else if (strcmp(key,"charge") == 0) {
		species1 = strtok(ptr," \t");
		the_rest = strtok(NULL,"\n");

		for (int type_a = 0; type_a < atom->ntypes; ++type_a) {
		if(strcmp(species[type_a],species1) == 0) {
		char pair_command[MAXLINE];
		sprintf(pair_command,"set type %i charge %s",type_a+1,the_rest);
		input->one(pair_command);
		}
		}
		}
		else{
		error->one(FLERR,"Unrecognized KEY for KIM_SET_TYPE_PARAMETERS command");
		}
		}
		}
		fclose(fp);
		}

src/KIM/kim_interactions.h

+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_SET_TYPE_PARAMETERS(char const *const input_line) const;
		void kim_interactions_log_delimiter(std::string const begin_end) const;
		};

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