support dynamic groups with run style respa (f6c77c3a) · Commits · 郑智淋 / lammps

src/fix_group.cpp

+12 −0

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@
		#include "domain.h"
		#include "region.h"
		#include "modify.h"
		#include "respa.h"
		#include "input.h"
		#include "variable.h"
		#include "memory.h"
		@@ -95,6 +96,7 @@ int FixGroup::setmask()
		{
		int mask = 0;
		mask \|= POST_INTEGRATE;
		mask \|= POST_INTEGRATE_RESPA;
		return mask;
		}

		@@ -108,6 +110,9 @@ void FixGroup::init()
		if (group->dynamic[igroup])
		error->all(FLERR,"Group dynamic parent group cannot be dynamic");

		if (strstr(update->integrate_style,"respa"))
		nlevels_respa = ((Respa *) update->integrate)->nlevels;

		// set current indices for region and variable

		if (regionflag) {
		@@ -169,6 +174,13 @@ void FixGroup::post_integrate()

		/* ---------------------------------------------------------------------- */

		void FixGroup::post_integrate_respa(int ilevel, int iloop)
		{
		if (ilevel == nlevels_respa-1) post_integrate();
		}

		/* ---------------------------------------------------------------------- */

		void FixGroup::set_group()
		{
		int nlocal = atom->nlocal;

+3 −0

Original line number	Diff line number	Diff line
		@@ -32,6 +32,7 @@ class FixGroup : public Fix {
		void init();
		void setup(int);
		void post_integrate();
		void post_integrate_respa(int,int);

		private:
		int gbit,gbitinverse;
		@@ -40,6 +41,8 @@ class FixGroup : public Fix {
		char idregion,idvar;
		class Region *region;

		int nlevels_respa;

		void set_group();
		};