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small changes to Trung body files

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This commit is contained in:
Steven J. Plimpton
2018-07-09 16:15:15 -06:00
parent 82b1ab2ac4
commit 13338bf8cb
22 changed files with 1646 additions and 182 deletions
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9
src/BODY/body_rounded_polyhedron.cpp
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@ -132,7 +132,8 @@ double BodyRoundedPolyhedron::enclosing_radius(struct AtomVecBody::Bonus *bonus)
int nvertices = bonus->ivalue[0];
if (nvertices == 1 || nvertices == 2)
return *(bonus->dvalue+3*nsub(bonus)+2);
return *(bonus->dvalue+3*nsub(bonus)+2*nedges(bonus)+MAX_FACE_SIZE*nfaces(bonus));
return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) +
MAX_FACE_SIZE*nfaces(bonus));
}
/* ---------------------------------------------------------------------- */
@ -142,7 +143,8 @@ double BodyRoundedPolyhedron::rounded_radius(struct AtomVecBody::Bonus *bonus)
int nvertices = bonus->ivalue[0];
if (nvertices == 1 || nvertices == 2)
return *(bonus->dvalue+3*nsub(bonus)+2+1);
return *(bonus->dvalue+3*nsub(bonus)+2*nedges(bonus)+MAX_FACE_SIZE*nfaces(bonus)+1);
return *(bonus->dvalue+3*nsub(bonus) + 2*nedges(bonus) +
MAX_FACE_SIZE*nfaces(bonus)+1);
}
/* ---------------------------------------------------------------------- */
@ -205,7 +207,8 @@ void BodyRoundedPolyhedron::data_body(int ibonus, int ninteger, int ndouble,
// nsub == 1 || nsub == 2 || nsub == 3:
// 6 for inertia + 3*nsub for vertex coords + 1 for rounded radius
// nsub > 3:
// 6 for inertia + 3*nsub for vertex coords + 2*nsub for edges + 3*nfaces + 1 for rounded radius
// 6 for inertia + 3*nsub for vertex coords + 2*nsub for edges +
// 3*nfaces + 1 for rounded radius
int nedges,nentries;
if (nsub == 1 || nsub == 2) {