more thorough checking if the reaxff force field is consistent. (edc7237f) · Commits · 郑智淋 / lammps

src/USER-REAXC/reaxc_ffield.cpp

+19 −7

Original line number	Diff line number	Diff line
		@@ -337,6 +337,8 @@ char Read_Force_Field( FILE fp, reax_interaction reax,

		j = atoi(tmp[0]) - 1;
		k = atoi(tmp[1]) - 1;
		if ((c < 10) \|\| (j < 0) \|\| (k < 0))
		control->error_ptr->all(FLERR, "Inconsistent force field file");

		if (j < reax->num_atom_types && k < reax->num_atom_types) {

		@@ -361,6 +363,8 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		/* line 2 */
		fgets(s,MAX_LINE,fp);
		c=Tokenize(s,&tmp);
		if (c < 8)
		control->error_ptr->all(FLERR, "Inconsistent force field file");

		val = atof(tmp[0]); reax->tbp[j][k].p_be2 = val;
		reax->tbp[k][j].p_be2 = val;
		@@ -491,6 +495,9 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		j = atoi(tmp[0]) - 1;
		k = atoi(tmp[1]) - 1;

		if ((c < (lgflag ? 9 : 8)) \|\| (j < 0) \|\| (k < 0))
		control->error_ptr->all(FLERR, "Inconsistent force field file");

		if (j < reax->num_atom_types && k < reax->num_atom_types) {
		val = atof(tmp[2]);
		if (val > 0.0) {
		@@ -528,6 +535,7 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		reax->tbp[k][j].r_pp = val;
		}

		if (lgflag) {
		val = atof(tmp[8]);
		if (val >= 0.0) {
		reax->tbp[j][k].lgcij = val;
		@@ -535,6 +543,7 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		}
		}
		}
		}

		for( i = 0; i < reax->num_atom_types; ++i )
		for( j = 0; j < reax->num_atom_types; ++j )
		@@ -552,6 +561,8 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		j = atoi(tmp[0]) - 1;
		k = atoi(tmp[1]) - 1;
		m = atoi(tmp[2]) - 1;
		if ((c < 10) \|\| (j < 0) \|\| (k < 0) \|\| (m < 0))
		control->error_ptr->all(FLERR, "Inconsistent force field file");

		if (j < reax->num_atom_types && k < reax->num_atom_types &&
		m < reax->num_atom_types) {
		@@ -611,6 +622,8 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		k = atoi(tmp[1]) - 1;
		m = atoi(tmp[2]) - 1;
		n = atoi(tmp[3]) - 1;
		if ((c < 9) \|\| (k < 0) \|\| (m < 0))
		control->error_ptr->all(FLERR, "Inconsistent force field file");

		if (j >= 0 && n >= 0) { // this means the entry is not in compact form
		if (j < reax->num_atom_types && k < reax->num_atom_types &&
		@@ -667,8 +680,6 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		}
		}



		/* next line is number of hydrogen bond params and some comments */
		fgets( s, MAX_LINE, fp );
		c = Tokenize( s, &tmp );
		@@ -686,7 +697,8 @@ char Read_Force_Field( FILE fp, reax_interaction reax,
		j = atoi(tmp[0]) - 1;
		k = atoi(tmp[1]) - 1;
		m = atoi(tmp[2]) - 1;

		if ((c < 7) \|\| (j < 0) \|\| (k < 0) \|\| (m < 0))
		control->error_ptr->all(FLERR, "Inconsistent force field file");

		if (j < reax->num_atom_types && m < reax->num_atom_types) {
		val = atof(tmp[3]);

Admin message