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Adding files for BPM

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This commit is contained in:
Joel Thomas Clemmer
2021-08-27 09:22:56 -06:00
parent 3404920e98
commit bb720626e3
87 changed files with 5392 additions and 905 deletions
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42
src/fix_property_atom.cpp
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@ -550,18 +550,24 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/)
atom->q[j] = atom->q[i];
else if (style[nv] == RMASS)
atom->rmass[j] = atom->rmass[i];
else if (style[nv] == IVEC)
else if (style[nv] == IVEC) {
atom->ivector[index[nv]][j] = atom->ivector[index[nv]][i];
else if (style[nv] == DVEC)
atom->ivector[index[nv]][i] = 0;
} else if (style[nv] == DVEC) {
atom->dvector[index[nv]][j] = atom->dvector[index[nv]][i];
else if (style[nv] == IARRAY) {
atom->dvector[index[nv]][i] = 0.0;
} else if (style[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][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 (style[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
for (k = 0; k < ncol; k++) {
atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
atom->darray[index[nv]][i][k] = 0.0;
}
}
}
}
@ -696,16 +702,24 @@ int FixPropertyAtom::pack_exchange(int i, double *buf)
if (style[nv] == MOLECULE) buf[m++] = ubuf(atom->molecule[i]).d;
else if (style[nv] == CHARGE) buf[m++] = atom->q[i];
else if (style[nv] == RMASS) buf[m++] = atom->rmass[i];
else if (style[nv] == IVEC) buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
else if (style[nv] == DVEC) buf[m++] = atom->dvector[index[nv]][i];
else if (style[nv] == IARRAY) {
else if (style[nv] == IVEC) {
buf[m++] = ubuf(atom->ivector[index[nv]][i]).d;
atom->ivector[index[nv]][i] = 0;
} else if (style[nv] == DVEC) {
buf[m++] = atom->dvector[index[nv]][i];
atom->dvector[index[nv]][i] = 0;
} else if (style[nv] == IARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
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 (style[nv] == DARRAY) {
ncol = cols[nv];
for (k = 0; k < ncol; k++)
buf[m++] = atom->darray[index[nv]][i][k];
for (k = 0; k < ncol; k++) {
buf[m++] = atom->darray[index[nv]][i][k];
atom->darray[index[nv]][i][k] = 0.0;
}
}
}