Added peratom keyword (e3e687f7) · Commits · 郑智淋 / lammps

src/VORONOI/compute_voronoi_atom.cpp

+16 −1

Original line number	Diff line number	Diff line
		@@ -113,6 +113,12 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS lmp, int narg, char *arg) :
		else if (strcmp(arg[iarg+1],"no") == 0) faces_flag = 0;
		else error->all(FLERR,"Illegal compute voronoi/atom command");
		iarg += 2;
		} else if (strcmp(arg[iarg], "peratom") == 0) {
		if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
		if (strcmp(arg[iarg+1],"yes") == 0) peratom_flag = 1;
		else if (strcmp(arg[iarg+1],"no") == 0) peratom_flag = 0;
		else error->all(FLERR,"Illegal compute voronoi/atom command");
		iarg += 2;
		}
		else error->all(FLERR,"Illegal compute voronoi/atom command");
		}
		@@ -137,6 +143,7 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS lmp, int narg, char *arg) :
		if (faces_flag) {
		local_flag = 1;
		size_local_cols = 3;
		size_local_rows = 0;
		nfacesmax = 0;
		}
		}
		@@ -298,7 +305,7 @@ void ComputeVoronoi::buildCells()
		}

		// clear edge statistics
		for (i = 0; i < maxedge; ++i) edge[i]=0;
		for (i = 0; i <= maxedge; ++i) edge[i]=0;

		// initialize voro++ container
		// preallocates 8 atoms per cell
		@@ -606,6 +613,14 @@ void ComputeVoronoi::compute_vector()

		/* ---------------------------------------------------------------------- */

		void ComputeVoronoi::compute_local()
		{
		invoked_local = update->ntimestep;
		if( invoked_peratom < invoked_local ) compute_peratom();
		}

		/* ---------------------------------------------------------------------- */

		int ComputeVoronoi::pack_forward_comm(int n, int list, double buf,
		int pbc_flag, int *pbc)
		{

+1 −0

Original line number	Diff line number	Diff line
		@@ -32,6 +32,7 @@ class ComputeVoronoi : public Compute {
		void init();
		void compute_peratom();
		void compute_vector();
		void compute_local();
		double memory_usage();

		int pack_forward_comm(int, int , double , int, int *);