(947a25bb) · Commits · 郑智淋 / lammps

src/displace_atoms.cpp

+17 −10

Original line number	Diff line number	Diff line
		@@ -38,6 +38,8 @@ DisplaceAtoms::DisplaceAtoms(LAMMPS *lmp) : Pointers(lmp) {}

		void DisplaceAtoms::command(int narg, char **arg)
		{
		int i;

		if (domain->box_exist == 0)
		error->all("Displace_atoms command before simulation box is defined");
		if (narg < 2) error->all("Illegal displace_atoms command");
		@@ -84,7 +86,7 @@ void DisplaceAtoms::command(int narg, char **arg)
		}
		else xscale = yscale = zscale = 1.0;

		// move atoms directly by specified 3-vector distance
		// move atoms by specified 3-vector distance

		if (style == MOVE) {

		@@ -97,17 +99,18 @@ void DisplaceAtoms::command(int narg, char **arg)
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		for (int i = 0; i < nlocal; i++) {
		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		x[i][0] += delx;
		x[i][1] += dely;
		x[i][2] += delz;
		}
		}
		}

		// move atoms in ramped fashion

		} else if (style == RAMP) {
		if (style == RAMP) {

		int d_dim;
		if (strcmp(arg[2],"x") == 0) d_dim = 0;
		@@ -151,7 +154,7 @@ void DisplaceAtoms::command(int narg, char **arg)

		double fraction,dramp;

		for (int i = 0; i < nlocal; i++) {
		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo);
		fraction = MAX(fraction,0.0);
		@@ -162,12 +165,16 @@ void DisplaceAtoms::command(int narg, char **arg)
		}
		}

		// move atoms to new processors
		// enforce PBC before in case atoms are outside box
		// use comm::irregular() since atoms could have moved long distances
		// move atoms back inside simulation box and to new processors
		// use remap() instead of pbc() in case atoms moved a long distance
		// use irregular() instead of exchange() in case atoms moved a long distance

		double **x = atom->x;
		int *image = atom->image;
		int nlocal = atom->nlocal;
		for (i = 0; i < nlocal; i++) domain->remap(x[i],image[i]);

		if (domain->triclinic) domain->x2lamda(atom->nlocal);
		domain->pbc();
		domain->reset_box();
		comm->setup();
		comm->irregular();

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