add more thorough checks on parsing reaxff force field and signal when the... (47482afb) · Commits · 郑智淋 / lammps

src/USER-REAXC/reaxc_ffield.cpp

+29 −3

Original line number	Diff line number	Diff line
		@@ -157,6 +157,18 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		fgets( s, MAX_LINE, fp );
		c = Tokenize( s, &tmp );

		/* Sanity checks */
		if (c == 2 && !lgflag) {
		if (me == 0)
		fprintf(stderr, "Force field file requires using 'lgvdw yes'\n");
		MPI_Abort( comm, FILE_NOT_FOUND );
		}
		if (c < 9) {
		if (me == 0)
		fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
		MPI_Abort( comm, FILE_NOT_FOUND );
		}

		for( j = 0; j < (int)(strlen(tmp[0])); ++j )
		reax->sbp[i].name[j] = toupper( tmp[0][j] );

		@@ -174,6 +186,13 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		fgets( s, MAX_LINE, fp );
		c = Tokenize( s, &tmp );

		/* Sanity check */
		if (c < 8) {
		if (me == 0)
		fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
		MPI_Abort( comm, FILE_NOT_FOUND );
		}

		val = atof(tmp[0]); reax->sbp[i].alpha = val;
		val = atof(tmp[1]); reax->sbp[i].gamma_w = val;
		val = atof(tmp[2]); reax->sbp[i].valency_boc= val;
		@@ -187,6 +206,13 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		fgets( s, MAX_LINE, fp );
		c = Tokenize( s, &tmp );

		/* Sanity check */
		if (c < 8) {
		if (me == 0)
		fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
		MPI_Abort( comm, FILE_NOT_FOUND );
		}

		val = atof(tmp[0]); reax->sbp[i].r_pi_pi = val;
		val = atof(tmp[1]); reax->sbp[i].p_lp2 = val;
		val = atof(tmp[2]);
		@@ -201,7 +227,7 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		c = Tokenize( s, &tmp );

		/* Sanity check */
		if (c < 3) {
		if (c < 8) {
		if (me == 0)
		fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
		MPI_Abort( comm, FILE_NOT_FOUND );
		@@ -222,9 +248,9 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		c = Tokenize( s, &tmp );

		/* Sanity check */
		if (c > 3) {
		if (c > 2) {
		if (me == 0)
		fprintf(stderr, "Inconsistent ffield file (reaxc_ffield.cpp) \n");
		fprintf(stderr, "Force field file incompatible with 'lgvdw yes'\n");
		MPI_Abort( comm, FILE_NOT_FOUND );
		}

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