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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9413 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-02-08 18:09:25 +00:00
parent 9907a91db9
commit a62be73ba7
8 changed files with 67 additions and 38 deletions
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10
src/modify.cpp
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@ -56,8 +56,9 @@ Modify::Modify(LAMMPS *lmp) : Pointers(lmp)
list_initial_integrate_respa = list_post_integrate_respa = NULL;
list_pre_force_respa = list_post_force_respa = NULL;
list_final_integrate_respa = NULL;
list_min_pre_exchange = list_min_pre_force =
list_min_post_force = list_min_energy = NULL;
list_min_pre_exchange = list_pre_neighbor = NULL;
list_min_pre_force = list_min_post_force = NULL;
list_min_energy = NULL;
end_of_step_every = NULL;
@ -104,6 +105,7 @@ Modify::~Modify()
delete [] list_post_force_respa;
delete [] list_final_integrate_respa;
delete [] list_min_pre_exchange;
delete [] list_min_pre_neighbor;
delete [] list_min_pre_force;
delete [] list_min_post_force;
delete [] list_min_energy;
@ -150,6 +152,7 @@ void Modify::init()
n_final_integrate_respa,list_final_integrate_respa);
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_POST_FORCE,n_min_post_force,list_min_post_force);
list_init(MIN_ENERGY,n_min_energy,list_min_energy);
@ -255,6 +258,9 @@ void Modify::setup_pre_neighbor()
if (update->whichflag == 1)
for (int i = 0; i < n_pre_neighbor; i++)
fix[list_pre_neighbor[i]]->setup_pre_neighbor();
else if (update->whichflag == 2)
for (int i = 0; i < n_pre_neighbor; i++)
fix[list_min_pre_neighbor[i]]->min_setup_pre_neighbor();
}
/* ----------------------------------------------------------------------