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enable replicate to work with local ptrs

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This commit is contained in:
Steve Plimpton
2019-12-18 08:56:03 -07:00
parent db6d272303
commit b6374bacfb
47 changed files with 686 additions and 480 deletions
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45
src/atom_vec_sphere.cpp
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@ -100,14 +100,25 @@ void AtomVecSphere::init()
}
}
/* ----------------------------------------------------------------------
set local copies of all grow ptrs used by this class, except defaults
needed in replicate when 2 atom classes exist and it calls pack_restart()
------------------------------------------------------------------------- */
void AtomVecSphere::grow_pointers()
{
radius = atom->radius;
rmass = atom->rmass;
}
/* ----------------------------------------------------------------------
initialize non-zero atom quantities
------------------------------------------------------------------------- */
void AtomVecSphere::create_atom_post(int ilocal)
{
atom->radius[ilocal] = 0.5;
atom->rmass[ilocal] = 4.0*MY_PI/3.0 * 0.5*0.5*0.5;
radius[ilocal] = 0.5;
rmass[ilocal] = 4.0*MY_PI/3.0 * 0.5*0.5*0.5;
}
/* ----------------------------------------------------------------------
@ -117,13 +128,12 @@ void AtomVecSphere::create_atom_post(int ilocal)
void AtomVecSphere::data_atom_post(int ilocal)
{
double radius = 0.5 * atom->radius[ilocal];
atom->radius[ilocal] = radius;
if (radius > 0.0)
atom->rmass[ilocal] =
4.0*MY_PI/3.0 * radius*radius*radius * atom->rmass[ilocal];
radius_one = 0.5 * atom->radius[ilocal];
radius[ilocal] = radius_one;
if (radius_one > 0.0)
rmass[ilocal] *= 4.0*MY_PI/3.0 * radius_one*radius_one*radius_one;
if (atom->rmass[ilocal] <= 0.0)
if (rmass[ilocal] <= 0.0)
error->one(FLERR,"Invalid density in Atoms section of data file");
}
@ -132,13 +142,14 @@ void AtomVecSphere::data_atom_post(int ilocal)
------------------------------------------------------------------------- */
void AtomVecSphere::pack_data_pre(int ilocal)
{
radius = atom->radius[ilocal];
rmass = atom->rmass[ilocal];
{
radius_one = radius[ilocal];
rmass_one = rmass[ilocal];
atom->radius[ilocal] *= 2.0;
if (radius == 0.0)
atom->rmass[ilocal] = rmass / (4.0*MY_PI/3.0 * radius*radius*radius);
radius[ilocal] *= 2.0;
if (radius_one!= 0.0)
rmass[ilocal] =
rmass_one / (4.0*MY_PI/3.0 * radius_one*radius_one*radius_one);
}
/* ----------------------------------------------------------------------
@ -146,7 +157,7 @@ void AtomVecSphere::pack_data_pre(int ilocal)
------------------------------------------------------------------------- */
void AtomVecSphere::pack_data_post(int ilocal)
{
atom->radius[ilocal] = radius;
atom->rmass[ilocal] = rmass;
{
radius[ilocal] = radius_one;
rmass[ilocal] = rmass_one;
}