add support for checking consistency of atom bonus data (09de4fb9) · Commits · 郑智淋 / lammps

src/atom.cpp

+40 −0

Original line number	Diff line number	Diff line
		@@ -58,6 +58,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
		natoms = 0;
		nlocal = nghost = nmax = 0;
		ntypes = 0;
		nellipsoids = nlines = ntris = nbodies = 0;
		nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;
		nbonds = nangles = ndihedrals = nimpropers = 0;

		@@ -738,6 +739,45 @@ int Atom::tag_consecutive()
		return 1;
		}

		/* ----------------------------------------------------------------------
		check that bonus data settings are valid
		error if number of atoms with ellipsoid/line/tri/body flags
		are consistent with global setting.
		------------------------------------------------------------------------- */

		void Atom::bonus_check()
		{
		bigint local_ellipsoids = 0, local_lines = 0, local_tris = 0;
		bigint local_bodies = 0, num_global;

		for (int i = 0; i < nlocal; ++i) {
		if (ellipsoid && (ellipsoid[i] >=0)) ++local_ellipsoids;
		if (line && (line[i] >=0)) ++local_lines;
		if (tri && (tri[i] >=0)) ++local_tris;
		if (body && (body[i] >=0)) ++local_bodies;
		}

		MPI_Allreduce(&local_ellipsoids,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
		if (nellipsoids != num_global)
		error->all(FLERR,"Inconsistent 'ellipsoids' header value and number of "
		"atoms with enabled ellipsoid flags");

		MPI_Allreduce(&local_lines,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
		if (nlines != num_global)
		error->all(FLERR,"Inconsistent 'lines' header value and number of "
		"atoms with enabled line flags");

		MPI_Allreduce(&local_tris,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
		if (ntris != num_global)
		error->all(FLERR,"Inconsistent 'tris' header value and number of "
		"atoms with enabled tri flags");

		MPI_Allreduce(&local_bodies,&num_global,1,MPI_LMP_BIGINT,MPI_MIN,world);
		if (nbodies != num_global)
		error->all(FLERR,"Inconsistent 'bodies' header value and number of "
		"atoms with enabled body flags");
		}

		/* ----------------------------------------------------------------------
		count and return words in a single line
		make copy of line before using strtok so as not to change line

src/atom.h

+6 −0

Original line number	Diff line number	Diff line
		@@ -34,6 +34,10 @@ class Atom : protected Pointers {
		int tag_enable; // 0/1 if atom ID tags are defined
		int molecular; // 0 = atomic, 1 = standard molecular system,
		// 2 = molecule template system
		bigint nellipsoids; // number of ellipsoids
		bigint nlines; // number of lines
		bigint ntris; // number of triangles
		bigint nbodies; // number of bodies

		bigint nbonds,nangles,ndihedrals,nimpropers;
		int ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
		@@ -233,6 +237,8 @@ class Atom : protected Pointers {
		void tag_extend();
		int tag_consecutive();

		void bonus_check();

		int parse_data(const char *);
		int count_words(const char *);
		int count_words(const char , char );

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