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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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38
src/atom_vec_tri.cpp
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@ -688,10 +688,10 @@ void AtomVecTri::pack_data_post(int ilocal)
/* ----------------------------------------------------------------------
pack bonus tri info for writing to data file
if buf is NULL, just return count of lines
if buf is NULL, just return buffer size
------------------------------------------------------------------------- */
int AtomVecTri::pack_data_bonus(double **buf, int /*flag*/)
int AtomVecTri::pack_data_bonus(double *buf, int /*flag*/)
{
int i,j;
double xc,yc,zc;
@ -706,7 +706,7 @@ int AtomVecTri::pack_data_bonus(double **buf, int /*flag*/)
for (i = 0; i < nlocal; i++) {
if (tri[i] < 0) continue;
if (buf) {
buf[m][0] = ubuf(tag[i]).d;
buf[m++] = ubuf(tag[i]).d;
j = tri[i];
MathExtra::quat_to_mat(bonus[j].quat,p);
MathExtra::matvec(p,bonus[j].c1,dc1);
@ -715,15 +715,15 @@ int AtomVecTri::pack_data_bonus(double **buf, int /*flag*/)
xc = x[i][0];
yc = x[i][1];
zc = x[i][2];
buf[m][1] = xc + dc1[0];
buf[m][2] = yc + dc1[1];
buf[m][3] = zc + dc1[2];
buf[m][4] = xc + dc2[0];
buf[m][5] = yc + dc2[1];
buf[m][6] = zc + dc2[2];
buf[m][7] = xc + dc3[0];
buf[m][8] = yc + dc3[1];
buf[m][9] = zc + dc3[2];
buf[m++] = xc + dc1[0];
buf[m++] = yc + dc1[1];
buf[m++] = zc + dc1[2];
buf[m++] = xc + dc2[0];
buf[m++] = yc + dc2[1];
buf[m++] = zc + dc2[2];
buf[m++] = xc + dc3[0];
buf[m++] = yc + dc3[1];
buf[m++] = zc + dc3[2];
}
m++;
}
@ -735,14 +735,14 @@ int AtomVecTri::pack_data_bonus(double **buf, int /*flag*/)
write bonus tri info to data file
------------------------------------------------------------------------- */
void AtomVecTri::write_data_bonus(FILE *fp, int n, double **buf, int /*flag*/)
void AtomVecTri::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],buf[i][8],buf[i][9]);
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],buf[i+8],buf[i+9]);
i += size_data_bonus;
}
}