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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13832 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-08-04 20:56:27 +00:00
parent 2f7344a02a
commit 318aefa19c
73 changed files with 15111 additions and 1 deletions
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24
src/set.cpp
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@ -43,7 +43,7 @@ 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,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
MESO_E,MESO_CV,MESO_RHO,INAME,DNAME};
MESO_E,MESO_CV,MESO_RHO,SMD_MASS_DENSITY,SMD_CONTACT_RADIUS,INAME,DNAME};
#define BIG INT_MAX
@ -384,6 +384,24 @@ void Set::command(int narg, char **arg)
set(MESO_RHO);
iarg += 2;
} else if (strcmp(arg[iarg],"smd_mass_density") == 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]);
if (!atom->smd_flag)
error->all(FLERR,"Cannot set smd_mass_density for this atom style");
set(SMD_MASS_DENSITY);
iarg += 2;
} else if (strcmp(arg[iarg],"smd_contact_radius") == 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]);
if (!atom->smd_flag)
error->all(FLERR,"Cannot set smd_contact_radius for this atom style");
set(SMD_CONTACT_RADIUS);
iarg += 2;
} else if (strstr(arg[iarg],"i_") == arg[iarg]) {
if (iarg+2 > narg) error->all(FLERR,"Illegal set command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1);
@ -571,6 +589,10 @@ void Set::set(int keyword)
else if (keyword == MESO_E) atom->e[i] = dvalue;
else if (keyword == MESO_CV) atom->cv[i] = dvalue;
else if (keyword == MESO_RHO) atom->rho[i] = dvalue;
else if (keyword == SMD_MASS_DENSITY) { // set mass from volume and supplied mass density
atom->rmass[i] = atom->vfrac[i] * dvalue;
}
else if (keyword == SMD_CONTACT_RADIUS) atom->contact_radius[i] = dvalue;
// set shape of ellipsoidal particle