Update kim_query to new interface (f6319146) · Commits · 郑智淋 / lammps

src/KIM/kim_query.cpp

+20 −4

Original line number	Diff line number	Diff line
		@@ -51,7 +51,7 @@
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		Designed for use with the kim-api-2.0.2 (and newer) package
		Designed for use with the kim-api-2.1.0 (and newer) package
		------------------------------------------------------------------------- */

		#include <mpi.h>
		@@ -61,7 +61,9 @@
		#include "comm.h"
		#include "error.h"
		#include "input.h"
		#include "modify.h"
		#include "variable.h"
		#include "fix_store_kim.h"

		#if defined(LMP_KIM_CURL)
		#include <sys/types.h>
		@@ -77,7 +79,7 @@ struct WriteBuf {
		size_t sizeleft;
		};

		static char do_query(char , int, char **, int, MPI_Comm);
		static char do_query(char , char , int, char *, int, MPI_Comm);
		static size_t write_callback(void , size_t, size_t, void );

		#endif
		@@ -90,12 +92,23 @@ void KimQuery::command(int narg, char **arg)

		if (narg < 2) error->all(FLERR,"Illegal kim_query command");

		// check if we had a kim_init command by finding fix STORE/KIM
		// retrieve model name.
		char * model_name;

		int ifix = modify->find_fix("KIM_MODEL_STORE");
		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'");


		varname = arg[0];
		function = arg[1];

		#if defined(LMP_KIM_CURL)

		value = do_query(function, narg-2, arg+2, comm->me, world);
		value = do_query(function, model_name, narg-2, arg+2, comm->me, world);

		// check for valid result
		// on error the content of "value" is a '\0' byte
		@@ -147,7 +160,8 @@ size_t write_callback(void data, size_t size, size_t nmemb, void userp)
		return 0; // done
		}

		char do_query(char qfunction, int narg, char **arg, int rank, MPI_Comm comm)
		char do_query(char qfunction, char * model_name, int narg, char **arg,
		int rank, MPI_Comm comm)
		{
		char value[512], *retval;

		@@ -173,6 +187,8 @@ char do_query(char qfunction, int narg, char **arg, int rank, MPI_Comm comm)
		url += qfunction;

		std::string query(arg[0]);
		query += "&model=";
		query += model_name;
		for (int i=1; i < narg; ++i) {
		query += '&';
		query += arg[i];

src/KIM/kim_query.h

+1 −2

Original line number	Diff line number	Diff line
		@@ -51,7 +51,7 @@
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		Designed for use with the kim-api-2.0.2 (and newer) package
		Designed for use with the kim-api-2.1.0 (and newer) package
		------------------------------------------------------------------------- */

		#ifdef COMMAND_CLASS
		@@ -71,7 +71,6 @@ class KimQuery : protected Pointers {
		public:
		KimQuery(class LAMMPS *lmp) : Pointers(lmp) {};
		void command(int, char **);

		};

		}

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