support atom style variables for assigning image flags with the set command (167a5153) · Commits · 郑智淋 / lammps

doc/src/set.txt

+1 −0

Original line number	Diff line number	Diff line
		@@ -80,6 +80,7 @@ keyword = {type} or {type/fraction} or {mol} or {x} or {y} or {z} or \
		value can be an atom-style variable (see below)
		{image} nx ny nz
		nx,ny,nz = which periodic image of the simulation box the atom is in
		any of nx,ny,nz can be an atom-style variable (see below)
		{bond} value = bond type for all bonds between selected atoms
		{angle} value = angle type for all angles between selected atoms
		{dihedral} value = dihedral type for all dihedrals between selected atoms

+9 −3

Original line number	Diff line number	Diff line
		@@ -327,15 +327,18 @@ void Set::command(int narg, char **arg)
		ximageflag = yimageflag = zimageflag = 0;
		if (strcmp(arg[iarg+1],"NULL") != 0) {
		ximageflag = 1;
		ximage = force->inumeric(FLERR,arg[iarg+1]);
		if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
		else ximage = force->inumeric(FLERR,arg[iarg+1]);
		}
		if (strcmp(arg[iarg+2],"NULL") != 0) {
		yimageflag = 1;
		yimage = force->inumeric(FLERR,arg[iarg+2]);
		if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
		else yimage = force->inumeric(FLERR,arg[iarg+2]);
		}
		if (strcmp(arg[iarg+3],"NULL") != 0) {
		zimageflag = 1;
		zimage = force->inumeric(FLERR,arg[iarg+3]);
		if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
		else zimage = force->inumeric(FLERR,arg[iarg+3]);
		}
		if (ximageflag && ximage && !domain->xperiodic)
		error->all(FLERR,
		@@ -789,6 +792,9 @@ void Set::set(int keyword)
		int xbox = (atom->image[i] & IMGMASK) - IMGMAX;
		int ybox = (atom->image[i] >> IMGBITS & IMGMASK) - IMGMAX;
		int zbox = (atom->image[i] >> IMG2BITS) - IMGMAX;
		if (varflag1) ximage = static_cast<int>(xvalue);
		if (varflag2) yimage = static_cast<int>(yvalue);
		if (varflag3) zimage = static_cast<int>(zvalue);
		if (ximageflag) xbox = ximage;
		if (yimageflag) ybox = yimage;
		if (zimageflag) zbox = zimage;