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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14029 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-09-11 15:03:39 +00:00
parent d9d9a2a496
commit d32cd3cf51
1 changed files with 21 additions and 1 deletions
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22
src/set.cpp
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@ -41,7 +41,7 @@ using namespace MathConst;
enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI,
DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,THETA,ANGMOM,
DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,THETA,ANGMOM,OMEGA,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
MESO_E,MESO_CV,MESO_RHO,SMD_MASS_DENSITY,SMD_CONTACT_RADIUS,INAME,DNAME};
@ -261,6 +261,19 @@ void Set::command(int narg, char **arg)
set(ANGMOM);
iarg += 4;
} else if (strcmp(arg[iarg],"omega") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
else xvalue = force->numeric(FLERR,arg[iarg+1]);
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2);
else yvalue = force->numeric(FLERR,arg[iarg+2]);
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3);
else zvalue = force->numeric(FLERR,arg[iarg+3]);
if (!atom->sphere_flag)
error->all(FLERR,"Cannot set this attribute for this atom style");
set(OMEGA);
iarg += 4;
} else if (strcmp(arg[iarg],"diameter") == 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);
@ -699,6 +712,13 @@ void Set::set(int keyword)
atom->angmom[i][2] = zvalue;
}
else if (keyword == OMEGA) {
atom->omega[i][0] = xvalue;
atom->omega[i][1] = yvalue;
atom->omega[i][2] = zvalue;
}
// reset any or all of 3 image flags
else if (keyword == IMAGE) {