Merge pull request #786 from jrgissing/per_atom_prop_group (a3cd6000) · Commits · 郑智淋 / lammps

doc/src/group.txt

+6 −1

Original line number	Diff line number	Diff line
		@@ -43,6 +43,7 @@ style = {delete} or {clear} or {empty} or {region} or \
		keyword = {region} or {var} or {every}
		{region} value = region-ID
		{var} value = name of variable
		{property} value = name of per-atom property
		{every} value = N = update group every this many timesteps
		{static} = no args :pre
		:ule
		@@ -221,7 +222,11 @@ conditions are applied. If the {region} keyword is used, atoms not in
		the specified region are removed from the dynamic group. If the {var}
		keyword is used, the variable name must be an atom-style or
		atomfile-style variable. The variable is evaluated and atoms whose
		per-atom values are 0.0, are removed from the dynamic group.
		per-atom values are 0.0, are removed from the dynamic group. If the {property}
		keyword is used, the per-atom property name must be a previously defined
		per-atom property. The per-atom property is evaluated and atoms whose
		values are 0.0 are removed from the dynamic group, otherwise they
		are added to the group.

		The assignment of atoms to a dynamic group is done at the beginning of
		each run and on every timestep that is a multiple of {N}, which is the

src/fix_group.cpp

+31 −2

Original line number	Diff line number	Diff line
		@@ -33,7 +33,7 @@ using namespace FixConst;
		/* ---------------------------------------------------------------------- */

		FixGroup::FixGroup(LAMMPS lmp, int narg, char *arg) : Fix(lmp, narg, arg),
		idregion(NULL), idvar(NULL)
		idregion(NULL), idvar(NULL), idprop(NULL)
		{
		// dgroupbit = bitmask of dynamic group
		// group ID is last part of fix ID
		@@ -49,6 +49,7 @@ idregion(NULL), idvar(NULL)

		regionflag = 0;
		varflag = 0;
		propflag = 0;
		nevery = 1;

		int iarg = 3;
		@@ -72,6 +73,16 @@ idregion(NULL), idvar(NULL)
		int n = strlen(arg[iarg+1]) + 1;
		idvar = new char[n];
		strcpy(idvar,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"property") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal group command");
		if (atom->find_custom(arg[iarg+1],typeflag) < 0)
		error->all(FLERR,"Per atom property for group dynamic does not exist");
		propflag = 1;
		delete [] idprop;
		int n = strlen(arg[iarg+1]) + 1;
		idprop = new char[n];
		strcpy(idprop,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"every") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal group command");
		@@ -88,6 +99,7 @@ FixGroup::~FixGroup()
		{
		delete [] idregion;
		delete [] idvar;
		delete [] idprop;
		}

		/* ---------------------------------------------------------------------- */
		@@ -130,6 +142,12 @@ void FixGroup::init()
		error->all(FLERR,"Variable for group dynamic is invalid style");
		}

		if (propflag) {
		iprop = atom->find_custom(idprop,typeflag);
		if (iprop < 0)
		error->all(FLERR,"Per-atom property for group dynamic does not exist");
		}

		// warn if any FixGroup is not at tail end of all post_integrate fixes

		Fix **fix = modify->fix;
		@@ -188,6 +206,9 @@ void FixGroup::set_group()
		// invoke atom-style variable if defined

		double *var = NULL;
		int *ivector = NULL;
		double *dvector = NULL;


		if (varflag) {
		modify->clearstep_compute();
		@@ -196,6 +217,12 @@ void FixGroup::set_group()
		modify->addstep_compute(update->ntimestep + nevery);
		}

		// invoke per-atom property if defined

		if (propflag && !typeflag) ivector = atom->ivector[iprop]; //check nlocal > 0?

		if (propflag && typeflag) dvector = atom->dvector[iprop]; //check nlocal > 0?

		// update region in case it has a variable dependence or is dynamic

		if (regionflag) region->prematch();
		@@ -214,6 +241,8 @@ void FixGroup::set_group()
		inflag = 1;
		if (regionflag && !region->match(x[i][0],x[i][1],x[i][2])) inflag = 0;
		if (varflag && var[i] == 0.0) inflag = 0;
		if (propflag && !typeflag && ivector[i] == 0) inflag = 0;
		if (propflag && typeflag && dvector[i] == 0) inflag = 0;
		} else inflag = 0;

		if (inflag) mask[i] \|= gbit;

src/fix_group.h

+3 −3

Original line number	Diff line number	Diff line
		@@ -36,9 +36,9 @@ class FixGroup : public Fix {

		private:
		int gbit,gbitinverse;
		int regionflag,varflag;
		int iregion,ivar;
		char idregion,idvar;
		int regionflag,varflag,propflag,typeflag;
		int iregion,ivar,iprop;
		char idregion,idvar,*idprop;
		class Region *region;

		int nlevels_respa;

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