(7aa01edd) · Commits · 郑智淋 / lammps

src/neighbor.cpp

+9 −1

Original line number	Diff line number	Diff line
		@@ -69,6 +69,7 @@ Neighbor::Neighbor(LAMMPS *lmp) : Pointers(lmp)
		dist_check = 1;
		pgsize = 100000;
		oneatom = 2000;
		binsizeflag = 0;

		cutneighsq = NULL;
		cuttype = NULL;
		@@ -1088,7 +1089,8 @@ void Neighbor::setup_bins()
		// special case of all cutoffs = 0.0, binsize = box size

		double binsize_optimal;
		if (style == BIN) binsize_optimal = 0.5*cutneighmax;
		if (binsizeflag) binsize_optimal = binsize_user;
		else if (style == BIN) binsize_optimal = 0.5*cutneighmax;
		else binsize_optimal = 0.5*cutneighmin;
		if (binsize_optimal == 0.0) binsize_optimal = bbox[0];
		double binsizeinv = 1.0/binsize_optimal;
		@@ -1280,6 +1282,12 @@ void Neighbor::modify_params(int narg, char **arg)
		if (iarg+2 > narg) error->all("Illegal neigh_modify command");
		oneatom = atoi(arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"binsize") == 0) {
		if (iarg+2 > narg) error->all("Illegal neigh_modify command");
		binsize_user = atof(arg[iarg+1]);
		if (binsize_user <= 0.0) binsizeflag = 0;
		else binsizeflag = 1;
		iarg += 2;
		} else if (strcmp(arg[iarg],"exclude") == 0) {
		if (iarg+2 > narg) error->all("Illegal neigh_modify command");

+4 −1

Original line number	Diff line number	Diff line
		@@ -102,7 +102,10 @@ class Neighbor : protected Pointers {
		int mbinx,mbiny,mbinz;
		int mbinxlo,mbinylo,mbinzlo;

		double binsizex,binsizey,binsizez; // bin sizes and inverse sizes
		int binsizeflag; // user-chosen bin size
		double binsize_user;

		double binsizex,binsizey,binsizez; // actual bin sizes and inverse sizes
		double bininvx,bininvy,bininvz;

		int sx,sy,sz,smax; // bin stencil extents