add a check for consistent bonus data (d8908484) · Commits · 郑智淋 / lammps

src/read_data.cpp

+21 −1

Original line number	Diff line number	Diff line
		@@ -396,7 +396,8 @@ void ReadData::command(int narg, char **arg)

		// values in this data file

		natoms = ntypes = 0;
		natoms = 0;
		ntypes = 0;
		nbonds = nangles = ndihedrals = nimpropers = 0;
		nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;

		@@ -993,18 +994,29 @@ void ReadData::header(int firstpass)
		if (!avec_ellipsoid)
		error->all(FLERR,"No ellipsoids allowed with this atom style");
		sscanf(line,BIGINT_FORMAT,&nellipsoids);
		if (addflag == NONE) atom->nellipsoids = nellipsoids;
		else if (firstpass) atom->nellipsoids += nellipsoids;

		} else if (strstr(line,"lines")) {
		if (!avec_line)
		error->all(FLERR,"No lines allowed with this atom style");
		sscanf(line,BIGINT_FORMAT,&nlines);
		if (addflag == NONE) atom->nlines = nlines;
		else if (firstpass) atom->nlines += nlines;

		} else if (strstr(line,"triangles")) {
		if (!avec_tri)
		error->all(FLERR,"No triangles allowed with this atom style");
		sscanf(line,BIGINT_FORMAT,&ntris);
		if (addflag == NONE) atom->ntris = ntris;
		else if (firstpass) atom->ntris += ntris;

		} else if (strstr(line,"bodies")) {
		if (!avec_body)
		error->all(FLERR,"No bodies allowed with this atom style");
		sscanf(line,BIGINT_FORMAT,&nbodies);
		if (addflag == NONE) atom->nbodies = nbodies;
		else if (firstpass) atom->nbodies += nbodies;

		} else if (strstr(line,"bonds")) {
		sscanf(line,BIGINT_FORMAT,&nbonds);
		@@ -1084,6 +1096,10 @@ void ReadData::header(int firstpass)
		// error check on total system size

		if (atom->natoms < 0 \|\| atom->natoms >= MAXBIGINT \|\|
		atom->nellipsoids < 0 \|\| atom->nellipsoids >= MAXBIGINT \|\|
		atom->nlines < 0 \|\| atom->nlines >= MAXBIGINT \|\|
		atom->ntris < 0 \|\| atom->ntris >= MAXBIGINT \|\|
		atom->nbodies < 0 \|\| atom->nbodies >= MAXBIGINT \|\|
		atom->nbonds < 0 \|\| atom->nbonds >= MAXBIGINT \|\|
		atom->nangles < 0 \|\| atom->nangles >= MAXBIGINT \|\|
		atom->ndihedrals < 0 \|\| atom->ndihedrals >= MAXBIGINT \|\|
		@@ -1174,6 +1190,10 @@ void ReadData::atoms()

		atom->tag_check();

		// check that bonus data has been reserved as needed

		atom->bonus_check();

		// create global mapping of atoms

		if (atom->map_style) {

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