fix handline of setflag and coeffs to correctly work with system, that have extra atom types. (238382e0) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_kolmogorov_crespi_full.cpp

+21 −13

Original line number	Diff line number	Diff line
		@@ -805,9 +805,10 @@ void PairKolmogorovCrespiFull::coeff(int narg, char **arg)
		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
		@@ -841,16 +842,23 @@ void PairKolmogorovCrespiFull::coeff(int narg, char **arg)

		read_file(arg[2]);

		double cut_one = cut_global;
		// 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

		int count = 0;
		for (int i = ilo; i <= ihi; i++) {
		for (int j = MAX(jlo,i); j <= jhi; j++) {
		cut[i][j] = cut_one;
		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;
		cut[i][j] = cut_global;
		count++;
		}
		}

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

+19 −11

Original line number	Diff line number	Diff line
		@@ -226,9 +226,10 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
		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
		@@ -262,16 +263,23 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)

		read_file(arg[2]);

		double cut_one = cut_global;
		// 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

		int count = 0;
		for (int i = ilo; i <= ihi; i++) {
		for (int j = MAX(jlo,i); j <= jhi; j++) {
		cut[i][j] = cut_one;
		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;
		cut[i][j] = cut_global;
		count++;
		}
		}

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