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Adding compatability with MC fixes, set_array to property/atom, faster update/special/bonds, single methods, and misc small changes

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This commit is contained in:
Joel Thomas Clemmer
2021-12-08 16:47:42 -07:00
parent f3eac179e6
commit 455cb09cf4
25 changed files with 681 additions and 553 deletions
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59
src/fix_property_atom.cpp
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@ -38,6 +38,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
restart_peratom = 1;
wd_section = 1;
create_attribute = 1;
int iarg = 3;
nvalue = narg-iarg;
@ -554,24 +555,44 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/)
atom->q[j] = atom->q[i];
else if (styles[nv] == RMASS)
atom->rmass[j] = atom->rmass[i];
else if (styles[nv] == IVEC) {
else if (styles[nv] == IVEC)
atom->ivector[index[nv]][j] = atom->ivector[index[nv]][i];
atom->ivector[index[nv]][i] = 0;
} else if (styles[nv] == DVEC) {
else if (styles[nv] == DVEC)
atom->dvector[index[nv]][j] = atom->dvector[index[nv]][i];
atom->dvector[index[nv]][i] = 0.0;
} else if (styles[nv] == IARRAY) {
else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++) {
for (k = 0; k < ncol; k++)
atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
atom->iarray[index[nv]][i][k] = 0;
}
} else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++) {
for (k = 0; k < ncol; k++)
atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
}
}
}
/* ----------------------------------------------------------------------
initialize one atom's storage values, called when atom is created
------------------------------------------------------------------------- */
void FixPropertyAtom::set_arrays(int i)
{
int k,ncol;
for (int nv = 0; nv < nvalue; nv++) {
if (styles[nv] == IVEC)
atom->ivector[index[nv]][i] = 0;
else if (styles[nv] == DVEC)
atom->dvector[index[nv]][i] = 0.0;
else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->iarray[index[nv]][i][k] = 0;
} else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->darray[index[nv]][i][k] = 0.0;
}
}
}
}
@ -706,24 +727,16 @@ int FixPropertyAtom::pack_exchange(int i, double *buf)
if (styles[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
else if (styles[nv] == CHARGE) buf[m++] = atom->q[i];
else if (styles[nv] == RMASS) buf[m++] = atom->rmass[i];
else if (styles[nv] == IVEC) {
buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
atom->ivector[index[nv]][i] = 0;
} else if (styles[nv] == DVEC) {
buf[m++] = atom->dvector[index[nv]][i];
atom->dvector[index[nv]][i] = 0.0;
} else if (styles[nv] == IARRAY) {
else if (styles[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
else if (styles[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
else if (styles[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++) {
for (k = 0; k < ncol; k++)
buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
atom->iarray[index[nv]][i][k] = 0;
}
} else if (styles[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++) {
for (k = 0; k < ncol; k++)
buf[m++] = atom->darray[index[nv]][i][k];
atom->darray[index[nv]][i][k] = 0.0;
}
}
}