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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9346 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2013-01-31 16:31:03 +00:00
parent 21590469d0
commit 0c6b84987c
55 changed files with 498 additions and 170 deletions
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10
src/atom_vec_ellipsoid.cpp
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@ -36,8 +36,7 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
AtomVecEllipsoid::AtomVecEllipsoid(LAMMPS *lmp, int narg, char **arg) :
AtomVec(lmp, narg, arg)
AtomVecEllipsoid::AtomVecEllipsoid(LAMMPS *lmp) : AtomVec(lmp)
{
molecular = 0;
@ -107,6 +106,7 @@ void AtomVecEllipsoid::grow_reset()
mask = atom->mask; image = atom->image;
x = atom->x; v = atom->v; f = atom->f;
rmass = atom->rmass; angmom = atom->angmom; torque = atom->torque;
ellipsoid = atom->ellipsoid;
}
/* ----------------------------------------------------------------------
@ -145,16 +145,16 @@ void AtomVecEllipsoid::copy(int i, int j, int delflag)
angmom[j][1] = angmom[i][1];
angmom[j][2] = angmom[i][2];
// if delflag and atom J has bonus data, then delete it
// if deleting atom J via delflag and J has bonus data, then delete it
if (delflag && ellipsoid[j] >= 0) {
copy_bonus(nlocal_bonus-1,ellipsoid[j]);
nlocal_bonus--;
}
// if atom I has bonus data and not deleting I, repoint I's bonus to J
// if atom I has bonus data, reset I's bonus.ilocal to loc J
if (ellipsoid[i] >= 0 && i != j) bonus[ellipsoid[i]].ilocal = j;
if (ellipsoid[i] >= 0) bonus[ellipsoid[i]].ilocal = j;
ellipsoid[j] = ellipsoid[i];
if (atom->nextra_grow)