Modify to accept NULL for pair_coeff (4621af4b) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_drip.cpp

+30 −18

Original line number	Diff line number	Diff line
		@@ -49,6 +49,7 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
		{
		single_enable = 0;
		restartinfo = 0;
		manybody_flag = 1;

		params = NULL;
		nearest3neigh = NULL;
		@@ -106,14 +107,9 @@ void PairDRIP::allocate()
		allocated = 1;
		int n = atom->ntypes;

		// MOVE init of setflag ot other places; se pair_sw
		memory->create(setflag,n+1,n+1,"pair:setflag");
		for (int i = 1; i <= n; i++)
		for (int j = i; j <= n; j++)
		setflag[i][j] = 0;

		memory->create(cutsq,n+1,n+1,"pair:cutsq");
		map = new int[atom->ntypes+1];
		map = new int[n+1];
		}

		/* ----------------------------------------------------------------------
		@@ -135,13 +131,14 @@ void PairDRIP::coeff(int narg, char **arg)
		{
		int i,j,n;

		if (!allocated) allocate();

		if (narg != 3 + atom->ntypes)
		error->all(FLERR,"Incorrect args for pair coefficients");
		if (!allocated) allocate();

		int ilo,ihi,jlo,jhi;
		force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
		force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
		// insure I,J args are * *
		if (strcmp(arg[0],"") != 0 \|\| strcmp(arg[1],"") != 0)
		error->all(FLERR,"Incorrect args for pair coefficients");

		// read args that map atom types to elements in potential file
		// map[i] = which element the Ith atom type is, -1 if NULL
		@@ -174,13 +171,20 @@ void PairDRIP::coeff(int narg, char **arg)

		read_file(arg[2]);


		// clear setflag since coeff() called once with I,J = * *
		n = atom->ntypes;
		for (i = 1; i <= n; i++)
		for (j = i; j <= n; j++)
		setflag[i][j] = 0;

		int count = 0;
		for (int i = ilo; i <= ihi; i++) {
		for (int j = MAX(jlo,i); j <= jhi; j++) {
		for (i = 1; i <= n; i++)
		for (j = i; j <= n; j++)
		if (map[i] >= 0 && map[j] >= 0) {
		setflag[i][j] = 1;
		count++;
		}
		}

		if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
		}
		@@ -601,7 +605,7 @@ double PairDRIP::calc_repulsive(int const i, int const j, Param& p,

		void PairDRIP::find_nearest3neigh()
		{
		int i, j, ii, jj, n, allnum, jnum, itype, jtype;
		int i, j, ii, jj, n, allnum, jnum, itype, jtype, size;
		double xtmp, ytmp, ztmp, delx, dely, delz, rsq;
		int ilist, jlist, numneigh, *firstneigh;

		@@ -614,12 +618,19 @@ void PairDRIP::find_nearest3neigh()
		numneigh = list->numneigh;
		firstneigh = list->firstneigh;

		size = allnum;
		memory->destroy(nearest3neigh);
		memory->create(nearest3neigh, allnum, 3, "DRIP:nearest3neigh");
		memory->create(nearest3neigh, size, 3, "pair:nearest3neigh");

		for (ii = 0; ii < allnum; ii++) {
		i = ilist[ii];

		// If "NULL" used in pair_coeff, i could be larger than allnum
		if (i >= size) {
		size = i+1;
		memory->grow(nearest3neigh, size, 3, "pair:nearest3neigh");
		}

		n = 0;
		xtmp = x[i][0];
		ytmp = x[i][1];
		@@ -682,6 +693,7 @@ void PairDRIP::find_nearest3neigh()
		nearest3neigh[i][2] = nb3;
		}
		} // loop over ii

		}

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

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