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This commit is contained in:
Axel Kohlmeyer
2021-08-18 18:05:36 -04:00
parent 104fa4624e
commit f6874af7e5
3 changed files with 54 additions and 106 deletions
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141
src/compute_property_atom.cpp
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@ -122,262 +122,215 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[iarg],"q") == 0) {
if (!atom->q_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_q;
} else if (strcmp(arg[iarg],"mux") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_mux;
} else if (strcmp(arg[iarg],"muy") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_muy;
} else if (strcmp(arg[iarg],"muz") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_muz;
} else if (strcmp(arg[iarg],"mu") == 0) {
if (!atom->mu_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_mu;
// pack magnetic variables
} else if (strcmp(arg[iarg],"spx") == 0) {
if (!atom->sp_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_spx;
} else if (strcmp(arg[iarg],"spy") == 0) {
if (!atom->sp_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_spy;
} else if (strcmp(arg[iarg],"spz") == 0) {
if (!atom->sp_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_spz;
} else if (strcmp(arg[iarg],"sp") == 0) {
if (!atom->sp_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_sp;
} else if (strcmp(arg[iarg],"fmx") == 0) {
if (!atom->sp_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_fmx;
} else if (strcmp(arg[iarg],"fmy") == 0) {
if (!atom->sp_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_fmy;
} else if (strcmp(arg[iarg],"fmz") == 0) {
if (!atom->sp_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_fmz;
// bond count
} else if (strcmp(arg[iarg],"nbonds") == 0) {
if (!atom->molecule_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
// finite-size particles
} else if (strcmp(arg[iarg],"radius") == 0) {
if (!atom->radius_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_radius;
} else if (strcmp(arg[iarg],"diameter") == 0) {
if (!atom->radius_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_diameter;
} else if (strcmp(arg[iarg],"omegax") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_omegax;
} else if (strcmp(arg[iarg],"omegay") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_omegay;
} else if (strcmp(arg[iarg],"omegaz") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_omegaz;
} else if (strcmp(arg[iarg],"angmomx") == 0) {
if (!atom->angmom_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_angmomx;
} else if (strcmp(arg[iarg],"angmomy") == 0) {
if (!atom->angmom_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_angmomy;
} else if (strcmp(arg[iarg],"angmomz") == 0) {
if (!atom->angmom_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_angmomz;
} else if (strcmp(arg[iarg],"shapex") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_shapex;
} else if (strcmp(arg[iarg],"shapey") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_shapey;
} else if (strcmp(arg[iarg],"shapez") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_shapez;
} else if (strcmp(arg[iarg],"quatw") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
avec_body = (AtomVecBody *) atom->style_match("body");
if (!avec_ellipsoid && !avec_body)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quatw;
} else if (strcmp(arg[iarg],"quati") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
avec_body = (AtomVecBody *) atom->style_match("body");
if (!avec_ellipsoid && !avec_body)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quati;
} else if (strcmp(arg[iarg],"quatj") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
avec_body = (AtomVecBody *) atom->style_match("body");
if (!avec_ellipsoid && !avec_body)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quatj;
} else if (strcmp(arg[iarg],"quatk") == 0) {
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
avec_body = (AtomVecBody *) atom->style_match("body");
if (!avec_ellipsoid && !avec_body)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_quatk;
} else if (strcmp(arg[iarg],"tqx") == 0) {
if (!atom->torque_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_tqx;
} else if (strcmp(arg[iarg],"tqy") == 0) {
if (!atom->torque_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_tqy;
} else if (strcmp(arg[iarg],"tqz") == 0) {
if (!atom->torque_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_tqz;
} else if (strcmp(arg[iarg],"end1x") == 0) {
avec_line = (AtomVecLine *) atom->style_match("line");
if (!avec_line) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end1x;
} else if (strcmp(arg[iarg],"end1y") == 0) {
avec_line = (AtomVecLine *) atom->style_match("line");
if (!avec_line) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end1y;
} else if (strcmp(arg[iarg],"end1z") == 0) {
avec_line = (AtomVecLine *) atom->style_match("line");
if (!avec_line) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end1z;
} else if (strcmp(arg[iarg],"end2x") == 0) {
avec_line = (AtomVecLine *) atom->style_match("line");
if (!avec_line) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end2x;
} else if (strcmp(arg[iarg],"end2y") == 0) {
avec_line = (AtomVecLine *) atom->style_match("line");
if (!avec_line) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end2y;
} else if (strcmp(arg[iarg],"end2z") == 0) {
avec_line = (AtomVecLine *) atom->style_match("line");
if (!avec_line) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_end2z;
} else if (strcmp(arg[iarg],"corner1x") == 0) {
avec_tri = (AtomVecTri *) atom->style_match("tri");
if (!avec_tri) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner1x;
} else if (strcmp(arg[iarg],"corner1y") == 0) {
avec_tri = (AtomVecTri *) atom->style_match("tri");
if (!avec_tri) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner1y;
} else if (strcmp(arg[iarg],"corner1z") == 0) {
avec_tri = (AtomVecTri *) atom->style_match("tri");
if (!avec_tri) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner1z;
} else if (strcmp(arg[iarg],"corner2x") == 0) {
avec_tri = (AtomVecTri *) atom->style_match("tri");
if (!avec_tri) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner2x;
} else if (strcmp(arg[iarg],"corner2y") == 0) {
avec_tri = (AtomVecTri *) atom->style_match("tri");
if (!avec_tri) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner2y;
} else if (strcmp(arg[iarg],"corner2z") == 0) {
avec_tri = (AtomVecTri *) atom->style_match("tri");
if (!avec_tri) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner2z;
} else if (strcmp(arg[iarg],"corner3x") == 0) {
avec_tri = (AtomVecTri *) atom->style_match("tri");
if (!avec_tri) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner3x;
} else if (strcmp(arg[iarg],"corner3y") == 0) {
avec_tri = (AtomVecTri *) atom->style_match("tri");
if (!avec_tri) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner3y;
} else if (strcmp(arg[iarg],"corner3z") == 0) {
avec_tri = (AtomVecTri *) atom->style_match("tri");
if (!avec_tri) error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner3z;
} else if (strcmp(arg[iarg],"nbonds") == 0) {
if (!atom->molecule_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
// custom per-atom vector