jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

revert incorrect zeroing of non-existing inertia array elements

This commit is contained in:
Axel Kohlmeyer 2020-07-14 12:44:24 -04:00
parent d6e6b840e9
commit be440c7125
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
1 changed files with 2 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
src/BODY/body_nparticle.cpp
View File

@ -104,7 +104,7 @@ int BodyNparticle::unpack_border_body(AtomVecBody::Bonus *bonus, double *buf)
void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,
int *ifile, double *dfile)
{
AtomVecBody::Bonus *bonus = &avec->bonus[ibonus];
auto bonus = &avec->bonus[ibonus];
// set ninteger, ndouble in bonus and allocate 2 vectors of ints, doubles
@ -150,9 +150,6 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,
if (inertia[0] < EPSILON*max) inertia[0] = 0.0;
if (inertia[1] < EPSILON*max) inertia[1] = 0.0;
if (inertia[2] < EPSILON*max) inertia[2] = 0.0;
if (inertia[3] < EPSILON*max) inertia[3] = 0.0;
if (inertia[4] < EPSILON*max) inertia[4] = 0.0;
if (inertia[5] < EPSILON*max) inertia[5] = 0.0;
// exyz_space = principal axes in space frame
@ -203,7 +200,7 @@ void BodyNparticle::data_body(int ibonus, int ninteger, int ndouble,
int BodyNparticle::pack_data_body(tagint atomID, int ibonus, double *buf)
{
int m;
int m = 0;
double values[3],p[3][3],pdiag[3][3],ispace[3][3];
AtomVecBody::Bonus *bonus = &avec->bonus[ibonus];
@ -218,7 +215,6 @@ int BodyNparticle::pack_data_body(tagint atomID, int ibonus, double *buf)
// line 1: ID ninteger ndouble
m = 0;
buf[m++] = ubuf(atomID).d;
buf[m++] = ubuf(1).d;
buf[m++] = ubuf(6 + 3*nsub).d;