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add body support, change bonus buf to 1d so can be variable length

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This commit is contained in:
Steve Plimpton
2020-07-07 11:34:30 -06:00
parent 7918919d30
commit 955bff7c4e
20 changed files with 234 additions and 138 deletions
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35
src/atom_vec_ellipsoid.cpp
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@ -484,10 +484,10 @@ void AtomVecEllipsoid::pack_data_post(int ilocal)
/* ----------------------------------------------------------------------
pack bonus ellipsoid info for writing to data file
if buf is NULL, just return count of ellipsoids
if buf is NULL, just return buffer size
------------------------------------------------------------------------- */
int AtomVecEllipsoid::pack_data_bonus(double **buf, int /*flag*/)
int AtomVecEllipsoid::pack_data_bonus(double *buf, int /*flag*/)
{
int i,j;
@ -498,17 +498,16 @@ int AtomVecEllipsoid::pack_data_bonus(double **buf, int /*flag*/)
for (i = 0; i < nlocal; i++) {
if (ellipsoid[i] < 0) continue;
if (buf) {
buf[m][0] = ubuf(tag[i]).d;
buf[m++] = ubuf(tag[i]).d;
j = ellipsoid[i];
buf[m][1] = bonus[j].shape[0];
buf[m][2] = bonus[j].shape[1];
buf[m][3] = bonus[j].shape[2];
buf[m][4] = bonus[j].quat[0];
buf[m][5] = bonus[j].quat[1];
buf[m][6] = bonus[j].quat[2];
buf[m][7] = bonus[j].quat[3];
}
m++;
buf[m++] = bonus[j].shape[0];
buf[m++] = bonus[j].shape[1];
buf[m++] = bonus[j].shape[2];
buf[m++] = bonus[j].quat[0];
buf[m++] = bonus[j].quat[1];
buf[m++] = bonus[j].quat[2];
buf[m++] = bonus[j].quat[3];
} else m += size_data_bonus;
}
return m;
@ -518,12 +517,14 @@ int AtomVecEllipsoid::pack_data_bonus(double **buf, int /*flag*/)
write bonus ellipsoid info to data file
------------------------------------------------------------------------- */
void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double **buf, int /*flag*/)
void AtomVecEllipsoid::write_data_bonus(FILE *fp, int n, double *buf, int /*flag*/)
{
for (int i = 0; i < n; i++) {
fmt::print(fp,"{} {} {} {} {} {} {} {}",
(tagint) ubuf(buf[i][0]).i,buf[i][1],buf[i][2],buf[i][3],
buf[i][4],buf[i][5],buf[i][6],buf[i][7]);
int i = 0;
while (i < n) {
fmt::print(fp,"{} {} {} {} {} {} {} {}\n",
(tagint) ubuf(buf[i]).i,
buf[i+1],buf[i+2],buf[i+3],buf[i+4],buf[i+5],buf[i+6],buf[i+7]);
i += size_data_bonus;
}
}