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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6014 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-04-22 23:05:58 +00:00
parent a63accb1e8
commit 71dcf37148
2 changed files with 22 additions and 35 deletions
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3
src/ASPHERE/fix_nve_asphere.h
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@ -34,9 +34,6 @@ class FixNVEAsphere : public FixNVE {
private:
double dtq;
class AtomVecEllipsoid *avec;
void richardson(double *, double *, double *);
void omega_from_mq(double *, double *, double *, double *);
};
}

54
src/atom_vec_ellipsoid.cpp
View File

@ -169,20 +169,18 @@ void AtomVecEllipsoid::copy(int i, int j, int delflag)
void AtomVecEllipsoid::copy_bonus(int i, int j)
{
double *ishape = bonus[i].shape;
double *iquat = bonus[i].quat;
double *jshape = bonus[j].shape;
double *jquat = bonus[j].quat;
jshape[0] = ishape[0];
jshape[1] = ishape[1];
jshape[2] = ishape[2];
jquat[0] = iquat[0];
jquat[1] = iquat[1];
jquat[2] = iquat[2];
jquat[3] = iquat[3];
int m = bonus[i].ilocal;
bonus[j].ilocal = m;
ellipsoid[m] = j;
memcpy(&bonus[j],&bonus[i],sizeof(Bonus));
ellipsoid[bonus[j].ilocal] = j;
}
/* ----------------------------------------------------------------------
clear ghost info in bonus data
called before ghosts are recommunicated in comm and irregular
------------------------------------------------------------------------- */
void AtomVecEllipsoid::clear_bonus()
{
nghost_bonus = 0;
}
/* ----------------------------------------------------------------------
@ -219,20 +217,10 @@ void AtomVecEllipsoid::set_shape(int i,
}
}
/* ----------------------------------------------------------------------
clear ghost info in bonus data
called before ghosts are recommunicated in comm and irregular
------------------------------------------------------------------------- */
void AtomVecEllipsoid::clear_bonus()
{
nghost_bonus = 0;
}
/* ---------------------------------------------------------------------- */
int AtomVecEllipsoid::pack_comm(int n, int *list, double *buf,
int pbc_flag, int *pbc)
int pbc_flag, int *pbc)
{
int i,j,m;
double dx,dy,dz;
@ -894,13 +882,15 @@ int AtomVecEllipsoid::pack_exchange(int i, double *buf)
else {
buf[m++] = 1;
int j = ellipsoid[i];
buf[m++] = bonus[j].shape[0];
buf[m++] = bonus[j].shape[1];
buf[m++] = bonus[j].shape[2];
buf[m++] = bonus[j].quat[0];
buf[m++] = bonus[j].quat[1];
buf[m++] = bonus[j].quat[2];
buf[m++] = bonus[j].quat[3];
double *shape = bonus[j].shape;
double *quat = bonus[j].quat;
buf[m++] = shape[0];
buf[m++] = shape[1];
buf[m++] = shape[2];
buf[m++] = quat[0];
buf[m++] = quat[1];
buf[m++] = quat[2];
buf[m++] = quat[3];
}
if (atom->nextra_grow)