(021986ab) · Commits · 郑智淋 / lammps

src/set.cpp

+31 −2

Original line number	Diff line number	Diff line
		@@ -35,7 +35,7 @@ enum{ATOM,GROUP,REGION};
		enum{TYPE,TYPE_FRACTION,MOLECULE,
		X,Y,Z,VX,VY,VZ,CHARGE,
		DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,
		DIAMETER,DENSITY,VOLUME,
		DIAMETER,DENSITY,VOLUME,IMAGE,
		BOND,ANGLE,DIHEDRAL,IMPROPER};

		/* ---------------------------------------------------------------------- */
		@@ -196,6 +196,23 @@ void Set::command(int narg, char **arg)
		error->all("Cannot set this attribute for this atom style");
		set(VOLUME);
		iarg += 2;
		} else if (strcmp(arg[iarg],"image") == 0) {
		if (iarg+4 > narg) error->all("Illegal set command");
		ximageflag = yimageflag = zimageflag = 0;
		if (strcmp(arg[iarg+1],"NULL") != 0 && domain->xperiodic) {
		ximageflag = 1;
		ximage = atoi(arg[iarg+1]);
		}
		if (strcmp(arg[iarg+2],"NULL") != 0 && domain->yperiodic) {
		yimageflag = 1;
		yimage = atoi(arg[iarg+2]);
		}
		if (strcmp(arg[iarg+3],"NULL") != 0 && domain->zperiodic) {
		zimageflag = 1;
		zimage = atoi(arg[iarg+3]);
		}
		set(IMAGE);
		iarg += 4;
		} else if (strcmp(arg[iarg],"bond") == 0) {
		if (iarg+2 > narg) error->all("Illegal set command");
		ivalue = atoi(arg[iarg+1]);
		@@ -354,7 +371,19 @@ void Set::set(int keyword)

		} else if (keyword == VOLUME) atom->vfrac[i] = dvalue;

		else if (keyword == DIPOLE) {
		// reset any or all of 3 image flags

		else if (keyword == IMAGE) {
		int xbox = (atom->image[i] & 1023) - 512;
		int ybox = (atom->image[i] >> 10 & 1023) - 512;
		int zbox = (atom->image[i] >> 20) - 512;
		if (ximageflag) xbox = ximage;
		if (yimageflag) ybox = yimage;
		if (zimageflag) zbox = zimage;
		atom->image[i] = ((zbox + 512 & 1023) << 20) \|
		((ybox + 512 & 1023) << 10) \| (xbox + 512 & 1023);

		} else if (keyword == DIPOLE) {
		if (atom->dipole[atom->type[i]] > 0.0) {
		double **mu = atom->mu;
		mu[i][0] = xvalue;

src/set.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -27,6 +27,7 @@ class Set : protected Pointers {
		char *id;
		int *select;
		int style,ivalue,newtype,count;
		int ximage,yimage,zimage,ximageflag,yimageflag,zimageflag;
		double dvalue,xvalue,yvalue,zvalue,wvalue,fraction;
		double PI;

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