add 3 APIs to Modify for checking if atoms overlap with any rigid fixes (95d6f05a) · Commits · 郑智淋 / lammps

src/modify.cpp

+92 −0

Original line number	Diff line number	Diff line
		@@ -23,6 +23,7 @@
		#include "group.h"
		#include "update.h"
		#include "domain.h"
		#include "region.h"
		#include "input.h"
		#include "variable.h"
		#include "memory.h"
		@@ -995,6 +996,97 @@ int Modify::check_package(const char *package_fix_name)
		return 1;
		}


		/* ----------------------------------------------------------------------
		check if the group indicated by groupbit overlaps with any
		currently existing rigid fixes. return 1 in this case otherwise 0
		------------------------------------------------------------------------- */

		int Modify::check_rigid_group_overlap(int groupbit)
		{
		const int * const mask = atom->mask;
		const int nlocal = atom->nlocal;

		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;}
		if (n > 0) break;
		}
		}

		int n_all = 0;
		MPI_Allreduce(&n,&n_all,1,MPI_INT,MPI_SUM,world);

		if (n_all > 0) return 1;
		return 0;
		}

		/* ----------------------------------------------------------------------
		check if the atoms in the 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)
		{
		const int * const mask = atom->mask;
		const double * const * const x = atom->x;
		const int nlocal = atom->nlocal;

		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;
		for (int i=0; i < nlocal; ++i)
		if ((mask[i] & groupbit) && reg->match(x[i][0],x[i][1],x[i][2])) {
		++n;
		break;
		}
		if (n > 0) break;
		}
		}

		int n_all = 0;
		MPI_Allreduce(&n,&n_all,1,MPI_INT,MPI_SUM,world);

		if (n_all > 0) return 1;
		return 0;
		}

		/* ----------------------------------------------------------------------
		check if the atoms in the selection list (length atom->nlocal,
		content: 1 if atom is contained, 0 if not) overlap with currently
		existing rigid fixes. return 1 in this case otherwise 0
		------------------------------------------------------------------------- */

		int Modify::check_rigid_list_overlap(int *select)
		{
		const int * const mask = atom->mask;
		const int nlocal = atom->nlocal;

		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]) {
		++n;
		break;
		}
		if (n > 0) break;
		}
		}

		int n_all = 0;
		MPI_Allreduce(&n,&n_all,1,MPI_INT,MPI_SUM,world);

		if (n_all > 0) return 1;
		return 0;
		}

		/* ----------------------------------------------------------------------
		add a new compute
		------------------------------------------------------------------------- */

src/modify.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -98,6 +98,9 @@ class Modify : protected Pointers {
		int find_fix(const char *);
		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_list_overlap(int *);

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

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