(ab261162) · Commits · 郑智淋 / lammps

src/fix_indent.cpp

+47 −2

Original line number	Diff line number	Diff line
		@@ -29,7 +29,7 @@

		using namespace LAMMPS_NS;

		enum{NONE,SPHERE,CYLINDER};
		enum{NONE,SPHERE,CYLINDER,PLANE};

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

		@@ -103,6 +103,10 @@ FixIndent::FixIndent(LAMMPS lmp, int narg, char *arg) :
		r0_stop *= zscale;
		r0_start *= zscale;
		}
		} else if (istyle == PLANE) {
		if (cdim == 0) planepos *= xscale;
		else if (cdim == 1) planepos *= yscale;
		else if (cdim == 2) planepos *= zscale;
		} else error->all("Illegal fix indent command");

		indenter_flag = 0;
		@@ -210,7 +214,7 @@ void FixIndent::post_force(int vflag)

		// cylindrical indenter

		} else {
		} else if (istyle == CYLINDER) {

		// c1new,c2new = current coords of indenter axis from original c1,c2

		@@ -264,6 +268,35 @@ void FixIndent::post_force(int vflag)
		indenter[2] -= fy;
		indenter[3] -= fz;
		}

		// planar indenter

		} else {

		// posnew = current coord of plane from original planepos

		double delta = (update->ntimestep - update->beginstep) * update->dt;
		double posnew;
		if (cdim == 0) posnew = planepos + delta*vx;
		else if (cdim == 1) posnew = planepos + delta*vy;
		else if (cdim == 2) posnew = planepos + delta*vz;

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

		double dr,fatom;

		for (int i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) {
		dr = planeside * (posnew - x[i][cdim]);
		if (dr >= 0.0) continue;
		fatom = -planeside * kdrdr;
		f[i][cdim] += fatom;
		indenter[0] -= k3 * drdrdr;
		indenter[cdim+1] -= fatom;
		}
		}
		}

		@@ -340,6 +373,18 @@ void FixIndent::options(int narg, char **arg)
		r0_stop = atof(arg[iarg+4]);
		istyle = CYLINDER;
		iarg += 5;
		} else if (strcmp(arg[iarg],"plane") == 0) {
		if (iarg+4 > narg) error->all("Illegal fix indent command");
		if (strcmp(arg[iarg+1],"x") == 0) cdim = 0;
		else if (strcmp(arg[iarg+1],"y") == 0) cdim = 1;
		else if (strcmp(arg[iarg+1],"z") == 0) cdim = 2;
		else error->all("Illegal fix indent command");
		planepos = atof(arg[iarg+2]);
		if (strcmp(arg[iarg+3],"lo") == 0) planeside = -1;
		else if (strcmp(arg[iarg+3],"hi") == 0) planeside = 1;
		else error->all("Illegal fix indent command");
		istyle = PLANE;
		iarg += 4;
		} else if (strcmp(arg[iarg],"vel") == 0) {
		if (iarg+4 > narg) error->all("Illegal fix indent command");
		vx = atof(arg[iarg+1]);

src/fix_indent.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -34,8 +34,8 @@ class FixIndent : public Fix {
		private:
		int istyle,scaleflag,radflag,thermo_flag,eflag_enable;
		double k,k3;
		double x0,y0,z0,r0_stop,r0_start;
		int indenter_flag;
		double x0,y0,z0,r0_stop,r0_start,planepos;
		int indenter_flag,planeside;
		double indenter[4],indenter_all[4];
		int cdim;
		double c1,c2;

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