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

Prototyping example and accessory commands

Browse Source
This commit is contained in:
jtclemm
2023-04-25 13:38:37 -06:00
parent 7cfe45c00b
commit 7fc916a1d4
5 changed files with 261 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

27
src/set.cpp
View File

@ -49,7 +49,7 @@ enum{TYPE,TYPE_FRACTION,TYPE_RATIO,TYPE_SUBSET,
DIPOLE,DIPOLE_RANDOM,SPIN_ATOM,SPIN_RANDOM,SPIN_ELECTRON,RADIUS_ELECTRON,
QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA,TEMPERATURE,
DIAMETER,RADIUS_ATOM,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
SPH_E,SPH_CV,SPH_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
RHEO_STATUS,SPH_E,SPH_CV,SPH_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
SMD_CONTACT_RADIUS,DPDTHETA,EPSILON,IVEC,DVEC,IARRAY,DARRAY};
#define BIG INT_MAX
@ -515,6 +515,24 @@ void Set::command(int narg, char **arg)
topology(IMPROPER);
iarg += 2;
} else if (strcmp(arg[iarg],"rheo/rho") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set rheo/rho", error);
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (!atom->rho_flag)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
set(SPH_RHO);
iarg += 2;
} else if (strcmp(arg[iarg],"rheo/status") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set rheo/status", error);
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (!atom->status_flag)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
set(RHEO_STATUS);
iarg += 2;
} else if (strcmp(arg[iarg],"sph/e") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/e", error);
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
@ -881,6 +899,13 @@ void Set::set(int keyword)
if (dvalue <= 0.0) error->one(FLERR,"Invalid volume in set command");
atom->vfrac[i] = dvalue;
}
else if (keyword == RHEO_STATUS) {
if (ivalue != 0 && ivalue !=2)
error->one(FLERR,"Invalid value {} in set command for rheo/status", ivalue);
atom->status[i] = ivalue;
}
else if (keyword == SPH_E) atom->esph[i] = dvalue;
else if (keyword == SPH_CV) atom->cv[i] = dvalue;
else if (keyword == SPH_RHO) atom->rho[i] = dvalue;