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more changes to merge with current master

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This commit is contained in:
Steve Plimpton
2021-08-17 14:03:58 -06:00
parent 96280dc185
commit 2bf9fa91db
8 changed files with 202 additions and 300 deletions
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50
src/compute_property_atom.cpp
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@ -380,29 +380,23 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
} else if (strcmp(arg[iarg],"buckling") == 0) {
if (!atom->mesont_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_buckling;
// custom per-atom vector
} else if (utils::strmatch(arg[iarg],"^i_")) {
int flag,icol;
index[i] = atom->find_custom(&arg[iarg][2],flag,icol);
if (index[i] < 0 || flag || icol)
int flag,cols;
index[i] = atom->find_custom(&arg[iarg][2],flag,cols);
if (index[i] < 0 || flag || cols)
error->all(FLERR,"Compute property/atom integer "
"vector does not exist");
pack_choice[i] = &ComputePropertyAtom::pack_iname;
} else if (utils::strmatch(arg[iarg],"^d_")) {
int flag;
index[i] = atom->find_custom(&arg[iarg][2],flag,icol);
if (index[i] < 0 || flag || icol1)
int flag,cols;
index[i] = atom->find_custom(&arg[iarg][2],flag,cols);
if (index[i] < 0 || flag || cols)
error->all(FLERR,"Compute property/atom floating point "
"vector does not exist");
pack_choice[i] = &ComputePropertyAtom::pack_dname;
}
// custom per-atom arrays, must include bracketed index
// OLDSTYLE code
@ -1203,21 +1197,6 @@ void ComputePropertyAtom::pack_fmz(int n)
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_nbonds(int n)
{
int *num_bond = atom->num_bond;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = num_bond[i];
else buf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_radius(int n)
{
double *radius = atom->radius;
@ -1853,6 +1832,21 @@ void ComputePropertyAtom::pack_corner3z(int n)
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_nbonds(int n)
{
int *num_bond = atom->num_bond;
int *mask = atom->mask;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) buf[n] = num_bond[i];
else buf[n] = 0.0;
n += nvalues;
}
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::pack_iname(int n)
{
int *ivector = atom->ivector[index[n]];