diff --git a/python/lammps.py b/python/lammps.py index e7d703e12a..2f4ffb642e 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -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), diff --git a/src/set.cpp b/src/set.cpp index 0294f93e5d..7eca4e9a9c 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -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");