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pair TIP4P bug fix for cutoffs >> box size

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This commit is contained in:
Steve Plimpton
2017-01-06 09:57:27 -07:00
parent 62dea1bb63
commit f6a819580c
45 changed files with 663 additions and 416 deletions
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38
src/modify.cpp
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@ -47,7 +47,8 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
n_thermo_energy_atom = 0;
n_initial_integrate_respa = n_post_integrate_respa = 0;
n_pre_force_respa = n_post_force_respa = n_final_integrate_respa = 0;
n_min_pre_exchange = n_min_pre_force = n_min_post_force = n_min_energy = 0;
n_min_pre_exchange = n_min_pre_force = n_min_pre_reverse = 0;
n_min_post_force = n_min_energy = 0;
fix = NULL;
fmask = NULL;
@ -60,7 +61,7 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
list_pre_force_respa = list_post_force_respa = NULL;
list_final_integrate_respa = NULL;
list_min_pre_exchange = list_min_pre_neighbor = NULL;
list_min_pre_force = list_min_post_force = NULL;
list_min_pre_force = list_min_pre_reverse = list_min_post_force = NULL;
list_min_energy = NULL;
end_of_step_every = NULL;
@ -136,6 +137,7 @@ Modify::~Modify()
delete [] list_min_pre_exchange;
delete [] list_min_pre_neighbor;
delete [] list_min_pre_force;
delete [] list_min_pre_reverse;
delete [] list_min_post_force;
delete [] list_min_energy;
@ -188,6 +190,7 @@ void Modify::init()
list_init(MIN_PRE_EXCHANGE,n_min_pre_exchange,list_min_pre_exchange);
list_init(MIN_PRE_NEIGHBOR,n_min_pre_neighbor,list_min_pre_neighbor);
list_init(MIN_PRE_FORCE,n_min_pre_force,list_min_pre_force);
list_init(MIN_PRE_REVERSE,n_min_pre_reverse,list_min_pre_reverse);
list_init(MIN_POST_FORCE,n_min_post_force,list_min_post_force);
list_init(MIN_ENERGY,n_min_energy,list_min_energy);
@ -307,7 +310,7 @@ void Modify::setup_pre_exchange()
fix[list_pre_exchange[i]]->setup_pre_exchange();
else if (update->whichflag == 2)
for (int i = 0; i < n_min_pre_exchange; i++)
fix[list_min_pre_exchange[i]]->min_setup_pre_exchange();
fix[list_min_pre_exchange[i]]->setup_pre_exchange();
}
/* ----------------------------------------------------------------------
@ -322,7 +325,7 @@ void Modify::setup_pre_neighbor()
fix[list_pre_neighbor[i]]->setup_pre_neighbor();
else if (update->whichflag == 2)
for (int i = 0; i < n_min_pre_neighbor; i++)
fix[list_min_pre_neighbor[i]]->min_setup_pre_neighbor();
fix[list_min_pre_neighbor[i]]->setup_pre_neighbor();
}
/* ----------------------------------------------------------------------
@ -337,7 +340,22 @@ void Modify::setup_pre_force(int vflag)
fix[list_pre_force[i]]->setup_pre_force(vflag);
else if (update->whichflag == 2)
for (int i = 0; i < n_min_pre_force; i++)
fix[list_min_pre_force[i]]->min_setup_pre_force(vflag);
fix[list_min_pre_force[i]]->setup_pre_force(vflag);
}
/* ----------------------------------------------------------------------
setup pre_reverse call, only for fixes that define pre_reverse
called from Verlet, RESPA, Min
------------------------------------------------------------------------- */
void Modify::setup_pre_reverse(int eflag, int vflag)
{
if (update->whichflag == 1)
for (int i = 0; i < n_pre_reverse; i++)
fix[list_pre_reverse[i]]->setup_pre_reverse(eflag,vflag);
else if (update->whichflag == 2)
for (int i = 0; i < n_min_pre_reverse; i++)
fix[list_min_pre_reverse[i]]->setup_pre_reverse(eflag,vflag);
}
/* ----------------------------------------------------------------------
@ -580,6 +598,16 @@ void Modify::min_pre_force(int vflag)
fix[list_min_pre_force[i]]->min_pre_force(vflag);
}
/* ----------------------------------------------------------------------
minimizer pre-reverse call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::min_pre_reverse(int eflag, int vflag)
{
for (int i = 0; i < n_min_pre_reverse; i++)
fix[list_min_pre_reverse[i]]->min_pre_reverse(eflag,vflag);
}
/* ----------------------------------------------------------------------
minimizer force adjustment call, only for relevant fixes
------------------------------------------------------------------------- */