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zero all six moments of inertia if small.

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This commit is contained in:
Axel Kohlmeyer
2020-07-14 11:05:44 -04:00
parent 113825f8fc
commit 548629958e
1 changed files with 7 additions and 4 deletions
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11
src/BODY/body_nparticle.cpp
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@ -150,6 +150,9 @@ 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
@ -209,7 +212,6 @@ int BodyNparticle::pack_data_body(tagint atomID, int ibonus, double *buf)
double *inertia = bonus->inertia;
int *ivalue = bonus->ivalue;
double *dvalue = bonus->dvalue;
int nsub = ivalue[0];
if (buf) {
@ -265,9 +267,8 @@ int BodyNparticle::write_data_body(FILE *fp, double *buf)
fmt::print(fp,"{} {} {}\n",ubuf(buf[m]).i,ubuf(buf[m+1]).i,ubuf(buf[m+2]).i);
m += 3;
const int nsub = (int) ubuf(buf[m]).i;
const int nsub = (int) ubuf(buf[m++]).i;
fmt::print(fp,"{}\n",nsub);
m++;
// inertia
@ -277,8 +278,10 @@ int BodyNparticle::write_data_body(FILE *fp, double *buf)
// nsub vertices
for (int i = 0; i < nsub; i++, m += 3)
for (int i = 0; i < nsub; i++) {
fmt::print(fp,"{} {} {}\n",buf[m],buf[m+1],buf[m+2]);
m += 3;
}
return m;
}