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Restoring rheo options to set

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This commit is contained in:
jtclemm
2025-06-23 20:53:51 -06:00
parent 727c0b251a
commit 7e3d6026d4
2 changed files with 49 additions and 1 deletions
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48
src/set.cpp
View File

@ -48,7 +48,7 @@ enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
enum{ANGLE,ANGMOM,BOND,CC,CHARGE,DENSITY,DIAMETER,DIHEDRAL,DIPOLE,
DIPOLE_RANDOM,DPD_THETA,EDPD_CV,EDPD_TEMP,EPSILON,IMAGE,IMPROPER,LENGTH,
MASS,MOLECULE,OMEGA,QUAT,QUAT_RANDOM,RADIUS_ELECTRON,SHAPE,
MASS,MOLECULE,OMEGA,QUAT,QUAT_RANDOM,RADIUS_ELECTRON,RHEO_STATUS,SHAPE,
SMD_CONTACT_RADIUS,SMD_MASS_DENSITY,SPH_CV,SPH_E,SPH_RHO,
SPIN_ATOM,SPIN_ATOM_RANDOM,SPIN_ELECTRON,TEMPERATURE,THETA,THETA_RANDOM,
TRI,TYPE,TYPE_FRACTION,TYPE_RATIO,TYPE_SUBSET,VOLUME,VX,VY,VZ,X,Y,Z,
@ -292,6 +292,14 @@ void Set::process_args(int caller_flag, int narg, char **arg)
action->keyword = RADIUS_ELECTRON;
process_radius_election(iarg,narg,arg,action);
invoke_choice[naction++] = &Set::invoke_radius_election;
} else if (strcmp(arg[iarg],"rheo/rho") == 0) {
action->keyword = SPH_RHO;
process_sph_rho(iarg,narg,arg,action);
invoke_choice[naction++] = &Set::invoke_sph_rho;
} else if (strcmp(arg[iarg],"rheo/status") == 0) {
action->keyword = RHEO_STATUS;
process_rheo_status(iarg,narg,arg,action);
invoke_choice[naction++] = &Set::invoke_rheo_status;
} else if (strcmp(arg[iarg],"shape") == 0) {
action->keyword = SHAPE;
process_shape(iarg,narg,arg,action);
@ -1988,6 +1996,44 @@ void Set::invoke_radius_election(Action *action)
/* ---------------------------------------------------------------------- */
void Set::process_rheo_status(int &iarg, int narg, char **arg, Action *action)
{
if (!atom->rheo_status_flag)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
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,action);
else {
action->ivalue1 = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (action->ivalue1 != 0 && action->ivalue1 != 1)
error->one(FLERR,"Invalid rheo/status {} in set command", action->ivalue1);
}
iarg += 2;
}
void Set::invoke_rheo_status(Action *action)
{
int nlocal = atom->nlocal;
int *status = atom->rheo_status;
int varflag = action->varflag;
int rheo_status;
if (!action->varflag1) rheo_status = action->ivalue1;
for (int i = 0; i < nlocal; i++) {
if (!select[i]) continue;
if (varflag) {
rheo_status = static_cast<int> (vec1[i]);
if (rheo_status != 0 && rheo_status != 1)
error->one(FLERR,"Invalid rheo/status in set command");
}
status[i] = rheo_status;
}
}
/* ---------------------------------------------------------------------- */
void Set::process_shape(int &iarg, int narg, char **arg, Action *action)
{
if (!atom->ellipsoid_flag)

2
src/set.h
View File

@ -110,6 +110,7 @@ class Set : public Command {
void process_quat(int &, int, char **, Action *);
void process_quat_random(int &, int, char **, Action *);
void process_radius_election(int &, int, char **, Action *);
void process_rheo_status(int &, int, char **, Action *);
void process_shape(int &, int, char **, Action *);
void process_smd_contact_radius(int &, int, char **, Action *);
void process_smd_mass_density(int &, int, char **, Action *);
@ -162,6 +163,7 @@ class Set : public Command {
void invoke_quat(Action *);
void invoke_quat_random(Action *);
void invoke_radius_election(Action *);
void invoke_rheo_status(Action *);
void invoke_shape(Action *);
void invoke_smd_contact_radius(Action *);
void invoke_smd_mass_density(Action *);