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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-06-20 13:17:59 +00:00
parent bde732bced
commit aaed6ebc33
131 changed files with 4277 additions and 2222 deletions
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42
src/atom_vec_atomic.cpp
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@ -69,19 +69,6 @@ void AtomVecAtomic::grow(int n)
/* ---------------------------------------------------------------------- */
void AtomVecAtomic::reset_ptrs()
{
tag = atom->tag;
type = atom->type;
mask = atom->mask;
image = atom->image;
x = atom->x;
v = atom->v;
f = atom->f;
}
/* ---------------------------------------------------------------------- */
void AtomVecAtomic::copy(int i, int j)
{
tag[j] = tag[i];
@ -318,16 +305,6 @@ int AtomVecAtomic::size_restart()
return n;
}
/* ----------------------------------------------------------------------
size of restart data for atom I
do not include extra data stored by fixes, included by caller
------------------------------------------------------------------------- */
int AtomVecAtomic::size_restart_one(int i)
{
return 11;
}
/* ----------------------------------------------------------------------
pack atom I's data for restart file including extra quantities
xyz must be 1st 3 values, so that read_restart can test on them
@ -398,7 +375,7 @@ int AtomVecAtomic::unpack_restart(double *buf)
set other values to defaults
------------------------------------------------------------------------- */
void AtomVecAtomic::create_atom(int itype, double *coord, int ihybrid)
void AtomVecAtomic::create_atom(int itype, double *coord)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
@ -422,8 +399,7 @@ void AtomVecAtomic::create_atom(int itype, double *coord, int ihybrid)
initialize other atom quantities
------------------------------------------------------------------------- */
void AtomVecAtomic::data_atom(double *coord, int imagetmp, char **values,
int ihybrid)
void AtomVecAtomic::data_atom(double *coord, int imagetmp, char **values)
{
int nlocal = atom->nlocal;
if (nlocal == nmax) grow(0);
@ -450,6 +426,20 @@ void AtomVecAtomic::data_atom(double *coord, int imagetmp, char **values,
atom->nlocal++;
}
/* ----------------------------------------------------------------------
unpack hybrid quantities from one line in Atoms section of data file
initialize other atom quantities for this sub-style
------------------------------------------------------------------------- */
int AtomVecAtomic::data_atom_hybrid(int nlocal, char **values)
{
v[nlocal][0] = 0.0;
v[nlocal][1] = 0.0;
v[nlocal][2] = 0.0;
return 0;
}
/* ----------------------------------------------------------------------
return # of bytes of allocated memory
------------------------------------------------------------------------- */