use "body" list via Fix::extract() to correctly identify atoms in bodies (90ca0852) · Commits · 郑智淋 / lammps

src/modify.cpp

+27 −9

Original line number	Diff line number	Diff line
		@@ -1006,13 +1006,20 @@ int Modify::check_rigid_group_overlap(int groupbit)
		{
		const int * const mask = atom->mask;
		const int nlocal = atom->nlocal;
		int dim;

		int n = 0;
		for (int ifix = 0; ifix < nfix; ifix++) {
		if (strncmp("rigid",fix[ifix]->style,5) == 0) {
		const int bothbits = groupbit \| fix[ifix]->groupbit;
		for (int i=0; i < nlocal; ++i)
		if (mask[i] & bothbits) {++n; break;}
		const int * const body = (const int *)fix[ifix]->extract("body",dim);
		if ((body == NULL) \|\| (dim != 1)) break;

		for (int i=0; i < nlocal; ++i) {
		if (((mask[i] & bothbits) == bothbits) && (body[i] >= 0)) {
		++n; break;
		}
		}
		if (n > 0) break;
		}
		}
		@@ -1025,23 +1032,29 @@ int Modify::check_rigid_group_overlap(int groupbit)
		}

		/* ----------------------------------------------------------------------
		check if the atoms in the region indicated by regionid overlap with any
		currently existing rigid fixes. return 1 in this case otherwise 0
		check if the atoms in the group indicated by groupbit _and_ region
		indicated by regionid overlap with any currently existing rigid fixes.
		return 1 in this case, otherwise 0
		------------------------------------------------------------------------- */

		int Modify::check_rigid_region_overlap(Region *reg)
		int Modify::check_rigid_region_overlap(int groupbit, Region *reg)
		{
		const int * const mask = atom->mask;
		const double * const * const x = atom->x;
		const int nlocal = atom->nlocal;
		int dim;

		int n = 0;
		reg->prematch();
		for (int ifix = 0; ifix < nfix; ifix++) {
		if (strncmp("rigid",fix[ifix]->style,5) == 0) {
		const int groupbit = fix[ifix]->groupbit;
		const int bothbits = groupbit \| fix[ifix]->groupbit;
		const int * const body = (const int *)fix[ifix]->extract("body",dim);
		if ((body == NULL) \|\| (dim != 1)) break;

		for (int i=0; i < nlocal; ++i)
		if ((mask[i] & groupbit) && reg->match(x[i][0],x[i][1],x[i][2])) {
		if (((mask[i] & bothbits) == bothbits) && (body[i] >= 0)
		&& reg->match(x[i][0],x[i][1],x[i][2])) {
		++n;
		break;
		}
		@@ -1066,16 +1079,21 @@ int Modify::check_rigid_list_overlap(int *select)
		{
		const int * const mask = atom->mask;
		const int nlocal = atom->nlocal;
		int dim;

		int n = 0;
		for (int ifix = 0; ifix < nfix; ifix++) {
		if (strncmp("rigid",fix[ifix]->style,5) == 0) {
		const int groupbit = fix[ifix]->groupbit;
		for (int i=0; i < nlocal; ++i)
		if ((mask[i] & groupbit) && select[i]) {
		const int * const body = (const int *)fix[ifix]->extract("body",dim);
		if ((body == NULL) \|\| (dim != 1)) break;

		for (int i=0; i < nlocal; ++i) {
		if ((mask[i] & groupbit) && (body[i] >= 0) && select[i]) {
		++n;
		break;
		}
		}
		if (n > 0) break;
		}
		}

src/modify.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -99,7 +99,7 @@ class Modify : protected Pointers {
		int find_fix_by_style(const char *);
		int check_package(const char *);
		int check_rigid_group_overlap(int);
		int check_rigid_region_overlap(class Region *);
		int check_rigid_region_overlap(int, class Region *);
		int check_rigid_list_overlap(int *);

		void add_compute(int, char **, int trysuffix=1);

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