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rename "set spin" to "set spin/atom" and "set spin/random" to "set spin/atom/random"

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this also adds unit tests and improves error checking and messages
This commit is contained in:
Axel Kohlmeyer
2022-08-28 18:57:19 -04:00
parent bb6ea422b7
commit 74bbbb9e17
3 changed files with 178 additions and 21 deletions
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56
src/set.cpp
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@ -46,9 +46,9 @@ enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT};
enum{TYPE,TYPE_FRACTION,TYPE_RATIO,TYPE_SUBSET,
MOLECULE,X,Y,Z,VX,VY,VZ,CHARGE,MASS,SHAPE,LENGTH,TRI,
DIPOLE,DIPOLE_RANDOM,SPIN,SPIN_RANDOM,QUAT,QUAT_RANDOM,
THETA,THETA_RANDOM,ANGMOM,OMEGA,
DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
DIPOLE,DIPOLE_RANDOM,SPIN_ATOM,SPIN_RANDOM,SPIN_ELECTRON,RADIUS_ELECTRON,
QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA,
DIAMETER,RADIUS_ATOM,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER,
SPH_E,SPH_CV,SPH_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY,
SMD_CONTACT_RADIUS,DPDTHETA,EPSILON,IVEC,DVEC,IARRAY,DARRAY};
@ -265,8 +265,10 @@ void Set::command(int narg, char **arg)
setrandom(DIPOLE_RANDOM);
iarg += 3;
} else if (strcmp(arg[iarg],"spin") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal set command");
} else if ((strcmp(arg[iarg],"spin") == 0) || (strcmp(arg[iarg],"spin/atom") == 0)) {
if ((strcmp(arg[iarg],"spin") == 0) && (comm->me == 0))
error->warning(FLERR, "Set attribute spin is deprecated. Please use spin/atom instead.");
if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "set spin/atom", error);
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2);
@ -275,24 +277,50 @@ void Set::command(int narg, char **arg)
else yvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
if (utils::strmatch(arg[iarg+4],"^v_")) varparse(arg[iarg+4],4);
else zvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
if ((xvalue == 0.0) && (yvalue == 0.0) && (zvalue == 0.0))
error->all(FLERR,"At least one spin vector component must be non-zero");
if (!atom->sp_flag)
error->all(FLERR,"Cannot set this attribute for this atom style");
set(SPIN);
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
if (dvalue <= 0.0)
error->all(FLERR,"Invalid spin magnitude {} in set {} command", dvalue, arg[iarg]);
set(SPIN_ATOM);
iarg += 5;
} else if (strcmp(arg[iarg],"spin/random") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal set command");
} else if ((strcmp(arg[iarg],"spin/random") == 0) ||
(strcmp(arg[iarg],"spin/atom/random") == 0)) {
if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set spin/atom/random", error);
ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
dvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
if ((strcmp(arg[iarg],"spin/random") == 0) && (comm->me == 0))
error->warning(FLERR, "Set attribute spin/random is deprecated. "
"Please use spin/atom/random instead.");
if (!atom->sp_flag)
error->all(FLERR,"Cannot set this attribute for this atom style");
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
if (ivalue <= 0)
error->all(FLERR,"Invalid random number seed in set command");
error->all(FLERR,"Invalid random number seed {} in set {} command", ivalue, arg[iarg]);
if (dvalue <= 0.0)
error->all(FLERR,"Invalid dipole length in set command");
error->all(FLERR,"Invalid spin magnitude {} in set {} command", dvalue, arg[iarg]);
setrandom(SPIN_RANDOM);
iarg += 3;
} else if (strcmp(arg[iarg],"radius/electron") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set radius/electron", 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->eradius_flag)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
set(RADIUS_ELECTRON);
iarg += 2;
} else if (strcmp(arg[iarg],"spin/electron") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set spin/electron", 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->spin_flag)
error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style());
set(SPIN_ELECTRON);
iarg += 2;
} else if (strcmp(arg[iarg],"quat") == 0) {
if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "set quat", error);
if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1);
@ -714,7 +742,7 @@ void Set::selection(int n)
} else if (style == GROUP_SELECT) {
int igroup = group->find(id);
if (igroup == -1) error->all(FLERR,"Could not find set group ID");
if (igroup == -1) error->all(FLERR,"Could not find set group ID {}", id);
int groupbit = group->bitmask[igroup];
int *mask = atom->mask;
@ -947,7 +975,7 @@ void Set::set(int keyword)
// set magnetic moments
else if (keyword == SPIN) {
else if (keyword == SPIN_ATOM) {
double **sp = atom->sp;
double inorm = 1.0/sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue);
sp[i][0] = inorm*xvalue;