fixed group selection (3168c111) · Commits · 郑智淋 / lammps

src/USER-PTM/compute_ptm_atom.cpp

+8 −1

Original line number	Diff line number	Diff line
		@@ -168,6 +168,8 @@ typedef struct
		int **firstneigh;
		int *ilist;
		int nlocal;
		int *mask;
		int groupbit;

		} ptmnbrdata_t;

		@@ -184,6 +186,8 @@ static bool sorthelper_compare(ptmnbr_t const &a, ptmnbr_t const &b) {
		static int get_neighbours(void* vdata, size_t central_index, size_t atom_index, int num, size_t* nbr_indices, int32_t* numbers, double (*nbr_pos)[3])
		{
		ptmnbrdata_t* data = (ptmnbrdata_t*)vdata;
		int *mask = data->mask;
		int groupbit = data->groupbit;

		double **x = data->x;
		double *pos = x[atom_index];
		@@ -203,6 +207,9 @@ static int get_neighbours(void* vdata, size_t central_index, size_t atom_index,

		for (int jj = 0; jj < jnum; jj++) {
		int j = jlist[jj];
		if (!(mask[j] & groupbit))
		continue;

		j &= NEIGHMASK;
		if (j == atom_index)
		continue;
		@@ -265,7 +272,7 @@ void ComputePTMAtom::compute_peratom() {

		double **x = atom->x;
		int *mask = atom->mask;
		ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal};
		ptmnbrdata_t nbrlist = {x, numneigh, firstneigh, ilist, atom->nlocal, mask, groupbit};

		for (int ii = 0; ii < inum; ii++) {