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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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28
src/atom_vec_line.cpp
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@ -457,10 +457,10 @@ void AtomVecLine::pack_data_post(int ilocal)
/* ----------------------------------------------------------------------
pack bonus line info for writing to data file
if buf is NULL, just return count of lines
if buf is NULL, just return buffer size
------------------------------------------------------------------------- */
int AtomVecLine::pack_data_bonus(double **buf, int /*flag*/)
int AtomVecLine::pack_data_bonus(double *buf, int /*flag*/)
{
int i,j;
double length,theta;
@ -474,7 +474,7 @@ int AtomVecLine::pack_data_bonus(double **buf, int /*flag*/)
for (i = 0; i < nlocal; i++) {
if (line[i] < 0) continue;
if (buf) {
buf[m][0] = ubuf(tag[i]).d;
buf[m++] = ubuf(tag[i]).d;
j = line[i];
length = bonus[j].length;
theta = bonus[j].theta;
@ -484,12 +484,11 @@ int AtomVecLine::pack_data_bonus(double **buf, int /*flag*/)
y1 = yc - 0.5*sin(theta)*length;
x2 = xc + 0.5*cos(theta)*length;
y2 = yc + 0.5*sin(theta)*length;
buf[m][1] = x1;
buf[m][2] = y1;
buf[m][3] = x2;
buf[m][4] = y2;
}
m++;
buf[m++] = x1;
buf[m++] = y1;
buf[m++] = x2;
buf[m++] = y2;
} else m += size_data_bonus;
}
return m;
@ -499,12 +498,13 @@ int AtomVecLine::pack_data_bonus(double **buf, int /*flag*/)
write bonus line info to data file
------------------------------------------------------------------------- */
void AtomVecLine::write_data_bonus(FILE *fp, int n, double **buf, int /*flag*/)
void AtomVecLine::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]);
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]);
i += size_data_bonus;
}
}