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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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15
src/compute_vacf.cpp
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@ -32,6 +32,7 @@ ComputeVACF::ComputeVACF(LAMMPS *lmp, int narg, char **arg) :
vector_flag = 1;
size_vector = 4;
extvector = 0;
create_attribute = 1;
// create a new fix STORE style
// id = compute-ID + COMPUTE_STORE, fix group = compute group
@ -137,3 +138,17 @@ void ComputeVACF::compute_vector()
vector[3] /= nvacf;
}
}
/* ----------------------------------------------------------------------
initialize one atom's storage values, called when atom is created
------------------------------------------------------------------------- */
void ComputeVACF::set_arrays(int i)
{
double **voriginal = fix->astore;
double **v = atom->v;
voriginal[i][0] = v[i][0];
voriginal[i][1] = v[i][1];
voriginal[i][2] = v[i][2];
}