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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14515 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2016-01-28 21:24:58 +00:00
parent bc15585acd
commit f86a9f4283
6 changed files with 60 additions and 11 deletions
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34
src/set.cpp
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@ -44,7 +44,8 @@ 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,THETA_RANDOM,ANGMOM,OMEGA,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
MESO_E,MESO_CV,MESO_RHO,SMD_MASS_DENSITY,SMD_CONTACT_RADIUS,INAME,DNAME};
MESO_E,MESO_CV,MESO_RHO,SMD_MASS_DENSITY,SMD_CONTACT_RADIUS,DPDTHETA,
INAME,DNAME};
#define BIG INT_MAX
@ -381,51 +382,61 @@ void Set::command(int narg, char **arg)
topology(IMPROPER);
iarg += 2;
} else if (strcmp(arg[iarg],"meso_e") == 0) {
} else if (strcmp(arg[iarg],"meso/e") == 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->e_flag)
error->all(FLERR,"Cannot set this attribute for this atom style");
error->all(FLERR,"Cannot set meso/e for this atom style");
set(MESO_E);
iarg += 2;
} else if (strcmp(arg[iarg],"meso_cv") == 0) {
} else if (strcmp(arg[iarg],"meso/cv") == 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->cv_flag)
error->all(FLERR,"Cannot set this attribute for this atom style");
error->all(FLERR,"Cannot set meso/cv for this atom style");
set(MESO_CV);
iarg += 2;
} else if (strcmp(arg[iarg],"meso_rho") == 0) {
} else if (strcmp(arg[iarg],"meso/rho") == 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->rho_flag)
error->all(FLERR,"Cannot set meso_rho for this atom style");
error->all(FLERR,"Cannot set meso/rho for this atom style");
set(MESO_RHO);
iarg += 2;
} else if (strcmp(arg[iarg],"smd_mass_density") == 0) {
} 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");
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) {
} 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");
error->all(FLERR,"Cannot set smd/contact/radius "
"for this atom style");
set(SMD_CONTACT_RADIUS);
iarg += 2;
} else if (strcmp(arg[iarg],"dpd/theta") == 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->dpd_flag)
error->all(FLERR,"Cannot set dpd/theta for this atom style");
set(DPDTHETA);
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);
@ -621,6 +632,7 @@ void Set::set(int keyword)
atom->rmass[i] = atom->vfrac[i] * dvalue;
}
else if (keyword == SMD_CONTACT_RADIUS) atom->contact_radius[i] = dvalue;
else if (keyword == DPDTHETA) atom->dpdTheta[i] = dvalue;
// set shape of ellipsoidal particle