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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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16
src/atom_vec_hybrid.cpp
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@ -36,7 +36,6 @@ AtomVecHybrid::AtomVecHybrid(LAMMPS *lmp) : AtomVec(lmp)
// NOTE: set bonus_flag if any substyle does
// set nstyles_bonus, styles_bonus
// NOTE: call method in each sub-style to set q_flag ??
// these strings will be concatenated from sub-style strings
// fields_data_atom & fields_data_vel start with fields common to all styles
@ -124,8 +123,8 @@ void AtomVecHybrid::process_args(int narg, char **arg)
for (int k = 0; k < nstyles; k++) {
if ((styles[k]->molecular == 1 && molecular == 2) ||
(styles[k]->molecular == 2 && molecular == 1))
error->all(FLERR,"Cannot mix molecular and molecule template "
"atom styles");
error->all(FLERR,
"Cannot mix molecular and molecule template atom styles");
molecular = MAX(molecular,styles[k]->molecular);
bonds_allow = MAX(bonds_allow,styles[k]->bonds_allow);
@ -135,11 +134,9 @@ void AtomVecHybrid::process_args(int narg, char **arg)
mass_type = MAX(mass_type,styles[k]->mass_type);
dipole_type = MAX(dipole_type,styles[k]->dipole_type);
forceclearflag = MAX(forceclearflag,styles[k]->forceclearflag);
maxexchange += styles[k]->maxexchange;
if (styles[k]->molecular == 2) onemols = styles[k]->onemols;
// NOTE: need to sum this one?
maxexchange += styles[k]->maxexchange;
}
// issue a warning if both per-type mass and per-atom rmass are defined
@ -237,6 +234,13 @@ void AtomVecHybrid::init()
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::grow_pointers()
{
for (int k = 0; k < nstyles; k++) styles[k]->grow_pointers();
}
/* ---------------------------------------------------------------------- */
void AtomVecHybrid::force_clear(int n, size_t nbytes)
{
for (int k = 0; k < nstyles; k++)