add flag "reinit" with args "yes" / "no" to fixes rigid & rigid/small (deff6c66) · Commits · 郑智淋 / lammps

src/RIGID/fix_rigid.cpp

+17 −7

Original line number	Diff line number	Diff line
		@@ -267,6 +267,8 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :

		int seed;
		langflag = 0;
		reinitflag = 1;

		tstat_flag = 0;
		pstat_flag = 0;
		allremap = 1;
		@@ -501,6 +503,14 @@ FixRigid::FixRigid(LAMMPS lmp, int narg, char *arg) :
		infile = new char[n];
		strcpy(infile,arg[iarg+1]);
		restart_file = 1;
		reinitflag = 0;
		iarg += 2;

		} else if (strcmp(arg[iarg],"reinit") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		if (strcmp("yes",arg[iarg+1]) == 0) reinitflag = 1;
		else if (strcmp("no",arg[iarg+1]) == 0) reinitflag = 0;
		else error->all(FLERR,"Illegal fix rigid command");
		iarg += 2;

		} else error->all(FLERR,"Illegal fix rigid command");
		@@ -679,15 +689,15 @@ void FixRigid::init()
		if (strstr(update->integrate_style,"respa"))
		step_respa = ((Respa *) update->integrate)->step;

		// setup rigid bodies, using current atom info
		// only do initialization once, b/c properties may not be re-computable
		// especially if overlapping particles
		// do not do dynamic init if read body properties from infile
		// this is b/c the infile defines the static and dynamic properties
		// and may not be computable if contain overlapping particles
		// setup rigid bodies, using current atom info. if reinitflag is not set,
		// do the initialization only once, b/c properties may not be re-computable
		// especially if overlapping particles.
		// do not do dynamic init if read body properties from infile.
		// this is b/c the infile defines the static and dynamic properties and may
		// not be computable if contain overlapping particles.
		// setup_bodies_static() reads infile itself

		if (!setupflag) {
		if (reinitflag \|\| !setupflag) {
		setup_bodies_static();
		if (!infile) setup_bodies_dynamic();
		setupflag = 1;

src/RIGID/fix_rigid.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -104,6 +104,7 @@ class FixRigid : public Fix {
		int extended; // 1 if any particles have extended attributes
		int orientflag; // 1 if particles store spatial orientation
		int dorientflag; // 1 if particles store dipole orientation
		int reinitflag; // 1 if re-initialize rigid bodies between runs

		imageint *xcmimage; // internal image flags for atoms in rigid bodies
		// set relative to in-box xcm of each body

src/RIGID/fix_rigid_small.cpp

+26 −10

Original line number	Diff line number	Diff line
		@@ -138,6 +138,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :
		langflag = 0;
		infile = NULL;
		onemols = NULL;
		reinitflag = 1;

		tstat_flag = 0;
		pstat_flag = 0;
		@@ -173,6 +174,7 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Fix rigid/small langevin period must be > 0.0");
		if (seed <= 0) error->all(FLERR,"Illegal fix rigid/small command");
		iarg += 5;

		} else if (strcmp(arg[iarg],"infile") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		delete [] infile;
		@@ -180,7 +182,16 @@ FixRigidSmall::FixRigidSmall(LAMMPS lmp, int narg, char *arg) :
		infile = new char[n];
		strcpy(infile,arg[iarg+1]);
		restart_file = 1;
		reinitflag = 0;
		iarg += 2;

		} else if (strcmp(arg[iarg],"reinit") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		if (strcmp("yes",arg[iarg+1]) == 0) reinitflag = 1;
		else if (strcmp("no",arg[iarg+1]) == 0) reinitflag = 0;
		else error->all(FLERR,"Illegal fix rigid/small command");
		iarg += 2;

		} else if (strcmp(arg[iarg],"mol") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix rigid/small command");
		int imol = atom->find_molecule(arg[iarg+1]);
		@@ -520,13 +531,14 @@ void FixRigidSmall::init()
		}

		/* ----------------------------------------------------------------------
		setup static/dynamic properties of rigid bodies, using current atom info
		only do initialization once, b/c properties may not be re-computable
		especially if overlapping particles or bodies inserted from mol template
		do not do dynamic init if read body properties from infile
		this is b/c the infile defines the static and dynamic properties
		and may not be computable if contain overlapping particles
		setup_bodies_static() reads infile itself
		setup static/dynamic properties of rigid bodies, using current atom info.
		if reinitflag is not set, do the initialization only once, b/c properties
		may not be re-computable especially if overlapping particles or bodies
		are inserted from mol template.
		do not do dynamic init if read body properties from infile. this
		is b/c the infile defines the static and dynamic properties and may not
		be computable if contain overlapping particles setup_bodies_static()
		reads infile itself.
		cannot do this until now, b/c requires comm->setup() to have setup stencil
		invoke pre_neighbor() to insure body xcmimage flags are reset
		needed if Verlet::setup::pbc() has remapped/migrated atoms for 2nd run
		@@ -535,9 +547,13 @@ void FixRigidSmall::init()

		void FixRigidSmall::setup_pre_neighbor()
		{
		if (!setupflag) setup_bodies_static();
		if (reinitflag \|\| !setupflag)
		setup_bodies_static();
		else pre_neighbor();
		if (!setupflag && !infile) setup_bodies_dynamic();

		if ((reinitflag \|\| !setupflag) && !infile)
		setup_bodies_dynamic();

		setupflag = 1;
		}

src/RIGID/fix_rigid_small.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -131,6 +131,7 @@ class FixRigidSmall : public Fix {
		int extended; // 1 if any particles have extended attributes
		int orientflag; // 1 if particles store spatial orientation
		int dorientflag; // 1 if particles store dipole orientation
		int reinitflag; // 1 if re-initialize rigid bodies between runs

		int POINT,SPHERE,ELLIPSOID,LINE,TRIANGLE,DIPOLE; // bitmasks for eflags
		int OMEGA,ANGMOM,TORQUE;

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