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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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29
src/SPIN/atom_vec_spin.cpp
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@ -61,6 +61,18 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
setup_fields();
}
/* ----------------------------------------------------------------------
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 AtomVecSpin::grow_pointers()
{
sp = atom->sp;
fm = atom->fm;
fm_long = atom->fm_long;
}
/* ----------------------------------------------------------------------
clear extra forces starting at atom N
nbytes = # of bytes to clear for a per-atom vector
@ -69,9 +81,9 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp)
void AtomVecSpin::force_clear(int n, size_t nbytes)
{
memset(&atom->f[n][0],0,3*nbytes);
memset(&atom->fm[n][0],0,3*nbytes);
memset(&atom->fm_long[n][0],0,3*nbytes);
memset(&f[n][0],0,3*nbytes);
memset(&fm[n][0],0,3*nbytes);
memset(&fm_long[n][0],0,3*nbytes);
}
/* ----------------------------------------------------------------------
@ -81,9 +93,10 @@ void AtomVecSpin::force_clear(int n, size_t nbytes)
void AtomVecSpin::data_atom_post(int ilocal)
{
double *sp = atom->sp[ilocal];
double inorm = 1.0/sqrt(sp[0]*sp[0] + sp[1]*sp[1] + sp[2]*sp[2]);
sp[0] *= inorm;
sp[1] *= inorm;
sp[2] *= inorm;
double *sp_one = sp[ilocal];
double norm =
1.0/sqrt(sp_one[0]*sp_one[0] + sp_one[1]*sp_one[1] + sp_one[2]*sp_one[2]);
sp_one[0] *= norm;
sp_one[1] *= norm;
sp_one[2] *= norm;
}