Ensure all library functions capture exceptions (90ff54c4) · Commits · 郑智淋 / lammps

src/library.cpp

+317 −231

Original line number	Original line	Diff line number	Diff line
	@@ -38,16 +38,67 @@

	using namespace LAMMPS_NS;		using namespace LAMMPS_NS;

			/* ----------------------------------------------------------------------
			Utility macros for optional code path which captures all exceptions
			and stores the last error message. These assume there is a variable lmp
			which is a pointer to the current LAMMPS instance.

			Usage:

			BEGIN_CAPTURE
			{
			// code paths which might throw exception
			...
			}
			END_CAPTURE
			------------------------------------------------------------------------- */

			#ifdef LAMMPS_EXCEPTIONS
			#define BEGIN_CAPTURE \
			Error * error = lmp->error; \
			try

			#define END_CAPTURE \
			catch(LAMMPSAbortException & ae) { \
			int nprocs = 0; \
			MPI_Comm_size(ae.universe, &nprocs ); \
			\
			if (nprocs > 1) { \
			error->set_last_error(ae.message.c_str(), ERROR_ABORT); \
			} else { \
			error->set_last_error(ae.message.c_str(), ERROR_NORMAL); \
			} \
			} catch(LAMMPSException & e) { \
			error->set_last_error(e.message.c_str(), ERROR_NORMAL); \
			}
			#else
			#define BEGIN_CAPTURE
			#define END_CAPTURE
			#endif


	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	create an instance of LAMMPS and return pointer to it		create an instance of LAMMPS and return pointer to it
	pass in command-line args and MPI communicator to run on		pass in command-line args and MPI communicator to run on
	------------------------------------------------------------------------- */		------------------------------------------------------------------------- */

	void lammps_open(int argc, char argv, MPI_Comm communicator, void ptr)		void lammps_open(int argc, char argv, MPI_Comm communicator, void ptr)
			{
			#ifdef LAMMPS_EXCEPTIONS
			try
	{		{
	LAMMPS *lmp = new LAMMPS(argc,argv,communicator);		LAMMPS *lmp = new LAMMPS(argc,argv,communicator);
	ptr = (void ) lmp;		ptr = (void ) lmp;
	}		}
			catch(LAMMPSException & e) {
			fprintf(stderr, "LAMMPS Exception: %s", e.message.c_str());
			ptr = (void) NULL;
			}
			#else
			LAMMPS *lmp = new LAMMPS(argc,argv,communicator);
			ptr = (void ) lmp;
			#endif
			}

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	create an instance of LAMMPS and return pointer to it		create an instance of LAMMPS and return pointer to it
	@@ -68,9 +119,21 @@ void lammps_open_no_mpi(int argc, char argv, void ptr)

	MPI_Comm communicator = MPI_COMM_WORLD;		MPI_Comm communicator = MPI_COMM_WORLD;

			#ifdef LAMMPS_EXCEPTIONS
			try
			{
	LAMMPS *lmp = new LAMMPS(argc,argv,communicator);		LAMMPS *lmp = new LAMMPS(argc,argv,communicator);
	ptr = (void ) lmp;		ptr = (void ) lmp;
	}		}
			catch(LAMMPSException & e) {
			fprintf(stderr, "LAMMPS Exception: %s", e.message.c_str());
			ptr = (void) NULL;
			}
			#else
			LAMMPS *lmp = new LAMMPS(argc,argv,communicator);
			ptr = (void ) lmp;
			#endif
			}

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	destruct an instance of LAMMPS		destruct an instance of LAMMPS
	@@ -99,8 +162,13 @@ int lammps_version(void *ptr)
	void lammps_file(void ptr, char str)		void lammps_file(void ptr, char str)
	{		{
	LAMMPS lmp = (LAMMPS ) ptr;		LAMMPS lmp = (LAMMPS ) ptr;

			BEGIN_CAPTURE
			{
	lmp->input->file(str);		lmp->input->file(str);
	}		}
			END_CAPTURE
			}

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	process a single input command in str		process a single input command in str
	@@ -109,29 +177,15 @@ void lammps_file(void ptr, char str)
	char lammps_command(void ptr, char *str)		char lammps_command(void ptr, char *str)
	{		{
	LAMMPS lmp = (LAMMPS ) ptr;		LAMMPS lmp = (LAMMPS ) ptr;
			char * result = NULL;

	#ifdef LAMMPS_EXCEPTIONS		BEGIN_CAPTURE
	Error * error = lmp->error;		{
			result = lmp->input->one(str);
	try {
	return lmp->input->one(str);
	} catch(LAMMPSAbortException & ae) {
	int nprocs = 0;
	MPI_Comm_size(ae.universe, &nprocs );

	if (nprocs > 1) {
	error->set_last_error(ae.message.c_str(), ERROR_ABORT);
	} else {
	error->set_last_error(ae.message.c_str(), ERROR_NORMAL);
	}
	return NULL;
	} catch(LAMMPSException & e) {
	error->set_last_error(e.message.c_str(), ERROR_NORMAL);
	return NULL;
	}		}
	#else		END_CAPTURE
	return lmp->input->one(str);
	#endif		return result;
	}		}

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	@@ -230,6 +284,8 @@ void lammps_extract_compute(void ptr, char *id, int style, int type)
	{		{
	LAMMPS lmp = (LAMMPS ) ptr;		LAMMPS lmp = (LAMMPS ) ptr;

			BEGIN_CAPTURE
			{
	int icompute = lmp->modify->find_compute(id);		int icompute = lmp->modify->find_compute(id);
	if (icompute < 0) return NULL;		if (icompute < 0) return NULL;
	Compute *compute = lmp->modify->compute[icompute];		Compute *compute = lmp->modify->compute[icompute];
	@@ -282,6 +338,8 @@ void lammps_extract_compute(void ptr, char *id, int style, int type)
	return (void *) compute->array_local;		return (void *) compute->array_local;
	}		}
	}		}
			}
			END_CAPTURE

	return NULL;		return NULL;
	}		}
	@@ -315,6 +373,8 @@ void lammps_extract_fix(void ptr, char *id, int style, int type,
	{		{
	LAMMPS lmp = (LAMMPS ) ptr;		LAMMPS lmp = (LAMMPS ) ptr;

			BEGIN_CAPTURE
			{
	int ifix = lmp->modify->find_fix(id);		int ifix = lmp->modify->find_fix(id);
	if (ifix < 0) return NULL;		if (ifix < 0) return NULL;
	Fix *fix = lmp->modify->fix[ifix];		Fix *fix = lmp->modify->fix[ifix];
	@@ -349,6 +409,8 @@ void lammps_extract_fix(void ptr, char *id, int style, int type,
	if (type == 1) return (void *) fix->vector_local;		if (type == 1) return (void *) fix->vector_local;
	if (type == 2) return (void *) fix->array_local;		if (type == 2) return (void *) fix->array_local;
	}		}
			}
			END_CAPTURE

	return NULL;		return NULL;
	}		}
	@@ -384,6 +446,8 @@ void lammps_extract_variable(void ptr, char name, char group)
	{		{
	LAMMPS lmp = (LAMMPS ) ptr;		LAMMPS lmp = (LAMMPS ) ptr;

			BEGIN_CAPTURE
			{
	int ivar = lmp->input->variable->find(name);		int ivar = lmp->input->variable->find(name);
	if (ivar < 0) return NULL;		if (ivar < 0) return NULL;

	@@ -401,6 +465,8 @@ void lammps_extract_variable(void ptr, char name, char group)
	lmp->input->variable->compute_atom(ivar,igroup,vector,1,0);		lmp->input->variable->compute_atom(ivar,igroup,vector,1,0);
	return (void *) vector;		return (void *) vector;
	}		}
			}
			END_CAPTURE

	return NULL;		return NULL;
	}		}
	@@ -414,7 +480,14 @@ void lammps_extract_variable(void ptr, char name, char group)
	int lammps_set_variable(void ptr, char name, char *str)		int lammps_set_variable(void ptr, char name, char *str)
	{		{
	LAMMPS lmp = (LAMMPS ) ptr;		LAMMPS lmp = (LAMMPS ) ptr;
	int err = lmp->input->variable->set_string(name,str);		int err = -1;

			BEGIN_CAPTURE
			{
			err = lmp->input->variable->set_string(name,str);
			}
			END_CAPTURE

	return err;		return err;
	}		}

	@@ -429,9 +502,14 @@ int lammps_set_variable(void ptr, char name, char *str)
	double lammps_get_thermo(void ptr, char name)		double lammps_get_thermo(void ptr, char name)
	{		{
	LAMMPS lmp = (LAMMPS ) ptr;		LAMMPS lmp = (LAMMPS ) ptr;
	double dval;		double dval = 0.0;

			BEGIN_CAPTURE
			{
	lmp->output->thermo->evaluate_keyword(name,&dval);		lmp->output->thermo->evaluate_keyword(name,&dval);
			}
			END_CAPTURE

	return dval;		return dval;
	}		}

	@@ -464,6 +542,8 @@ void lammps_gather_atoms(void ptr, char name,
	{		{
	LAMMPS lmp = (LAMMPS ) ptr;		LAMMPS lmp = (LAMMPS ) ptr;

			BEGIN_CAPTURE
			{
	// error if tags are not defined or not consecutive		// error if tags are not defined or not consecutive

	int flag = 0;		int flag = 0;
	@@ -538,6 +618,8 @@ void lammps_gather_atoms(void ptr, char name,
	lmp->memory->destroy(copy);		lmp->memory->destroy(copy);
	}		}
	}		}
			END_CAPTURE
			}

	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------
	scatter the named atom-based entity across all processors		scatter the named atom-based entity across all processors
	@@ -553,6 +635,8 @@ void lammps_scatter_atoms(void ptr, char name,
	{		{
	LAMMPS lmp = (LAMMPS ) ptr;		LAMMPS lmp = (LAMMPS ) ptr;

			BEGIN_CAPTURE
			{
	// error if tags are not defined or not consecutive or no atom map		// error if tags are not defined or not consecutive or no atom map

	int flag = 0;		int flag = 0;
	@@ -615,6 +699,8 @@ void lammps_scatter_atoms(void ptr, char name,
	}		}
	}		}
	}		}
			END_CAPTURE
			}

	#ifdef LAMMPS_EXCEPTIONS		#ifdef LAMMPS_EXCEPTIONS
	/* ----------------------------------------------------------------------		/* ----------------------------------------------------------------------

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