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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12996 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-01-28 15:55:56 +00:00
parent 3eb045688b
commit 86daf16069
23 changed files with 149 additions and 54 deletions
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14
src/compute_displace_atom.cpp
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@ -35,6 +35,7 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
peratom_flag = 1;
size_peratom_cols = 4;
create_attribute = 1;
// create a new fix STORE style
// id = compute-ID + COMPUTE_STORE, fix group = compute group
@ -168,6 +169,19 @@ void ComputeDisplaceAtom::compute_peratom()
}
}
/* ----------------------------------------------------------------------
initialize one atom's storage values, called when atom is created
------------------------------------------------------------------------- */
void ComputeDisplaceAtom::set_arrays(int i)
{
double **xoriginal = fix->astore;
double **x = atom->x;
xoriginal[i][0] = x[i][0];
xoriginal[i][1] = x[i][1];
xoriginal[i][2] = x[i][2];
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */