Allow 'set' command to change atom velocities (d00eaef0) · Commits · 郑智淋 / lammps

python/lammps.py

+11 −0

Original line number	Diff line number	Diff line
		@@ -708,6 +708,12 @@ class Atom(object):
		self.lmp.eval("vy[%d]" % self.index),
		self.lmp.eval("vz[%d]" % self.index))

		@velocity.setter
		def velocity(self, value):
		self.lmp.set("atom", self.index, "vx", value[0])
		self.lmp.set("atom", self.index, "vy", value[1])
		self.lmp.set("atom", self.index, "vz", value[2])

		@property
		def force(self):
		return (self.lmp.eval("fx[%d]" % self.index),
		@@ -738,6 +744,11 @@ class Atom2D(Atom):
		return (self.lmp.eval("vx[%d]" % self.index),
		self.lmp.eval("vy[%d]" % self.index))

		@velocity.setter
		def velocity(self, value):
		self.lmp.set("atom", self.index, "vx", value[0])
		self.lmp.set("atom", self.index, "vy", value[1])

		@property
		def force(self):
		return (self.lmp.eval("fx[%d]" % self.index),

src/set.cpp

+25 −1

Original line number	Diff line number	Diff line
		@@ -48,7 +48,7 @@ enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI,
		THETA,THETA_RANDOM,ANGMOM,OMEGA,
		DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
		MESO_E,MESO_CV,MESO_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
		SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME};
		SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME,VX,VY,VZ};

		#define BIG INT_MAX

		@@ -141,6 +141,27 @@ void Set::command(int narg, char **arg)
		set(Z);
		iarg += 2;

		} else if (strcmp(arg[iarg],"vx") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
		if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
		else dvalue = force->numeric(FLERR,arg[iarg+1]);
		set(VX);
		iarg += 2;

		} else if (strcmp(arg[iarg],"vy") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
		if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
		else dvalue = force->numeric(FLERR,arg[iarg+1]);
		set(VY);
		iarg += 2;

		} else if (strcmp(arg[iarg],"vz") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
		if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
		else dvalue = force->numeric(FLERR,arg[iarg+1]);
		set(VZ);
		iarg += 2;

		} else if (strcmp(arg[iarg],"charge") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
		if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
		@@ -732,6 +753,9 @@ void Set::set(int keyword)
		else if (keyword == X) atom->x[i][0] = dvalue;
		else if (keyword == Y) atom->x[i][1] = dvalue;
		else if (keyword == Z) atom->x[i][2] = dvalue;
		else if (keyword == VX) atom->v[i][0] = dvalue;
		else if (keyword == VY) atom->v[i][1] = dvalue;
		else if (keyword == VZ) atom->v[i][2] = dvalue;
		else if (keyword == CHARGE) atom->q[i] = dvalue;
		else if (keyword == MASS) {
		if (dvalue <= 0.0) error->one(FLERR,"Invalid mass in set command");

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