restore original coeff() code with one modification. now setflag is only set... (8eeb92b8) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_kolmogorov_crespi_z.cpp

+10 −16

Original line number	Diff line number	Diff line
		@@ -226,10 +226,9 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
		error->all(FLERR,"Incorrect args for pair coefficients");
		if (!allocated) allocate();

		// insure I,J args are * *

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

		// read args that map atom types to elements in potential file
		// map[i] = which element the Ith atom type is, -1 if NULL
		@@ -262,23 +261,18 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)

		read_file(arg[2]);

		// clear setflag since coeff() called once with I,J = * *

		n = atom->ntypes;
		for (int i = 1; i <= n; i++)
		for (int j = i; j <= n; j++)
		setflag[i][j] = 0;

		// set setflag i,j for type pairs where both are mapped to elements
		// set setflag only for i,j pairs where both are mapped to elements

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

		if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
		}