ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Allow 'set' command to change atom velocities

Browse Source
This commit is contained in:
Richard Berger
2018-07-13 23:05:44 -04:00
parent 6dfb74f23e
commit d00eaef070
2 changed files with 36 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

26
src/set.cpp
View File

@ -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");