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Remove unused pack_flag = 5 options

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This commit is contained in:
Navraj Lalli
2024-11-08 10:07:16 +00:00
parent a5ab8be0a2
commit 1c48d201b4
1 changed files with 3 additions and 41 deletions
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44
src/REAXFF/fix_qtpie_reaxff.cpp
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@ -903,15 +903,6 @@ int FixQtpieReaxFF::pack_forward_comm(int n, int *list, double *buf,
for (m = 0; m < n; m++) buf[m] = t[list[m]];
else if (pack_flag == 4)
for (m = 0; m < n; m++) buf[m] = atom->q[list[m]];
else if (pack_flag == 5) {
m = 0;
for (int i = 0; i < n; i++) {
int j = 2 * list[i];
buf[m++] = d[j];
buf[m++] = d[j+1];
}
return m;
}
return n;
}
@ -929,15 +920,6 @@ void FixQtpieReaxFF::unpack_forward_comm(int n, int first, double *buf)
for (m = 0, i = first; m < n; m++, i++) t[i] = buf[m];
else if (pack_flag == 4)
for (m = 0, i = first; m < n; m++, i++) atom->q[i] = buf[m];
else if (pack_flag == 5) {
int last = first + n;
m = 0;
for (i = first; i < last; i++) {
int j = 2 * i;
d[j] = buf[m++];
d[j+1] = buf[m++];
}
}
}
/* ---------------------------------------------------------------------- */
@ -945,35 +927,15 @@ void FixQtpieReaxFF::unpack_forward_comm(int n, int first, double *buf)
int FixQtpieReaxFF::pack_reverse_comm(int n, int first, double *buf)
{
int i, m;
if (pack_flag == 5) {
m = 0;
int last = first + n;
for (i = first; i < last; i++) {
int indxI = 2 * i;
buf[m++] = q[indxI];
buf[m++] = q[indxI+1];
}
return m;
} else {
for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i];
return n;
}
for (m = 0, i = first; m < n; m++, i++) buf[m] = q[i];
return n;
}
/* ---------------------------------------------------------------------- */
void FixQtpieReaxFF::unpack_reverse_comm(int n, int *list, double *buf)
{
if (pack_flag == 5) {
int m = 0;
for (int i = 0; i < n; i++) {
int indxI = 2 * list[i];
q[indxI] += buf[m++];
q[indxI+1] += buf[m++];
}
} else {
for (int m = 0; m < n; m++) q[list[m]] += buf[m];
}
for (int m = 0; m < n; m++) q[list[m]] += buf[m];
}
/* ----------------------------------------------------------------------