Add files via upload (f4ff35f2) · Commits · 郑智淋 / lammps

src/fix_wall_reflect.cpp

+16 −6

Changes for src/fix_wall_reflect.cpp: 16 added lines, 6 removed lines.
Original line number	Diff line number	Diff line
		@@ -24,18 +24,24 @@
		#include "error.h"
		#include "force.h"


		using namespace LAMMPS_NS;
		using namespace FixConst;



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

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


		dynamic_group_allow = 1;

		@@ -49,8 +55,7 @@ FixWallReflect::FixWallReflect(LAMMPS lmp, int narg, char *arg) :
		if ((strcmp(arg[iarg],"xlo") == 0) \|\| (strcmp(arg[iarg],"xhi") == 0) \|\|
		(strcmp(arg[iarg],"ylo") == 0) \|\| (strcmp(arg[iarg],"yhi") == 0) \|\|
		(strcmp(arg[iarg],"zlo") == 0) \|\| (strcmp(arg[iarg],"zhi") == 0)) {
		if (iarg+2 > narg)
		error->all(FLERR,"Illegal fix wall/reflect command");
		if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/reflect command");

		int newwall;
		if (strcmp(arg[iarg],"xlo") == 0) newwall = XLO;
		@@ -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;
		@@ -139,7 +145,8 @@ FixWallReflect::FixWallReflect(LAMMPS lmp, int narg, char *arg) :
		for (int m = 0; m < nwall; m++)
		if (wallstyle[m] == VARIABLE) varflag = 1;
		}
		}



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

		@@ -193,6 +200,8 @@ void FixWallReflect::post_integrate()
		// coord = current position of wall
		// evaluate variable if necessary, wrap with clear/add



		if (varflag) modify->clearstep_compute();

		for (int m = 0; m < nwall; m++) {
		@@ -203,8 +212,10 @@ void FixWallReflect::post_integrate()
		else coord *= zscale;
		} else coord = coord0[m];


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


		if (varflag) modify->addstep_compute(update->ntimestep + 1);
		}
		}
		@@ -221,7 +232,7 @@ void FixWallReflect::wall_particle(int m, int which, double coord)
		dim = which / 2;
		side = which % 2;

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

		if (side == 0) {
		@@ -237,4 +248,3 @@ void FixWallReflect::wall_particle(int m, int which, double coord)
		}
		}
		}
		No newline at end of file
		}

Admin message