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src/fix_wall_reflect.cpp

+32 −12

Changes for src/fix_wall_reflect.cpp: 32 added lines, 12 removed lines.
Original line number	Diff line number	Diff line
		@@ -24,11 +24,11 @@
		#include "error.h"
		#include "force.h"


		using namespace LAMMPS_NS;
		using namespace FixConst;

		enum{XLO=0,XHI=1,YLO=2,YHI=3,ZLO=4,ZHI=5};
		enum{NONE=0,EDGE,CONSTANT,VARIABLE};


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

		@@ -36,8 +36,13 @@ FixWallReflect::FixWallReflect(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg),
		nwall(0)
		{


		if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command");

		if (strcmp(arg[2],"wall/reflect") == 0){ // child class can be stochastic


		dynamic_group_allow = 1;

		// parse args
		@@ -84,6 +89,7 @@ FixWallReflect::FixWallReflect(LAMMPS lmp, int narg, char *arg) :
		nwall++;
		iarg += 2;


		} else if (strcmp(arg[iarg],"units") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal wall/reflect command");
		if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0;
		@@ -140,6 +146,8 @@ FixWallReflect::FixWallReflect(LAMMPS lmp, int narg, char *arg) :
		if (wallstyle[m] == VARIABLE) varflag = 1;
		}

		}

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

		FixWallReflect::~FixWallReflect()
		@@ -186,16 +194,13 @@ void FixWallReflect::init()

		void FixWallReflect::post_integrate()
		{
		int i,dim,side;
		//int m;
		double coord;

		// coord = current position of wall
		// evaluate variable if necessary, wrap with clear/add

		double **x = atom->x;
		double **v = atom->v;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;


		if (varflag) modify->clearstep_compute();

		@@ -207,11 +212,29 @@ void FixWallReflect::post_integrate()
		else coord *= zscale;
		} else coord = coord0[m];

		dim = wallwhich[m] / 2;
		side = wallwhich[m] % 2;

		wall_particle(m,wallwhich[m],coord);


		if (varflag) modify->addstep_compute(update->ntimestep + 1);
		}
		}

		void FixWallReflect::wall_particle(int m, int which, double coord)
		{
		int i, dim, side,sign;

		double **x = atom->x;
		double **v = atom->v;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		dim = which / 2;
		side = which % 2;

		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {

		if (side == 0) {
		if (x[i][dim] < coord) {
		x[i][dim] = coord + (coord - x[i][dim]);
		@@ -225,6 +248,3 @@ void FixWallReflect::post_integrate()
		}
		}
		}
		No newline at end of file

		if (varflag) modify->addstep_compute(update->ntimestep + 1);
		}

src/fix_wall_reflect.h

+3 −0

Changes for src/fix_wall_reflect.h: 3 added lines, 0 removed lines.
Original line number	Diff line number	Diff line
		@@ -28,9 +28,12 @@ class FixWallReflect : public Fix {
		public:
		FixWallReflect(class LAMMPS , int, char *);
		virtual ~FixWallReflect();
		virtual void wall_particle(int m, int which, double coord);
		int setmask();
		void init();
		void post_integrate();
		enum{XLO=0,XHI=1,YLO=2,YHI=3,ZLO=4,ZHI=5};
		enum{NONE=0,EDGE,CONSTANT,VARIABLE};

		protected:
		int nwall;

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