Commit f1ee46cc authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add check to require atom attribute molecule to avoid segfaults, when it is missing

parent 48e42a4e

src/USER-MISC/pair_coul_shield.cpp

+2 −0
Original line number Diff line number Diff line
@@ -231,6 +231,8 @@ void PairCoulShield::init_style() 
{

  if (!atom->q_flag)

    error->all(FLERR,"Pair style coul/shield requires atom attribute q");

  if (!atom->molecule_flag)

    error->all(FLERR,"Pair style coul/shield requires atom attribute molecule");



  neighbor->request(this,instance_me);

}

src/USER-MISC/pair_ilp_graphene_hbn.cpp

+3 −1
Original line number Diff line number Diff line
@@ -636,7 +636,9 @@ void PairILPGrapheneHBN::calc_normal() 
void PairILPGrapheneHBN::init_style()

{

  if (force->newton_pair == 0)

    error->all(FLERR,"Pair style ILP requires newton pair on");

    error->all(FLERR,"Pair style ilp/graphene/hbn requires newton pair on");

  if (!atom->molecule_flag)

    error->all(FLERR,"Pair style ilp/graphene/hbn requires atom attribute molecule");



  // need a full neighbor list, including neighbors of ghosts

src/USER-MISC/pair_kolmogorov_crespi_full.cpp

+3 −1
Original line number Diff line number Diff line
@@ -640,7 +640,9 @@ void PairKolmogorovCrespiFull::calc_normal() 
void PairKolmogorovCrespiFull::init_style()

{

  if (force->newton_pair == 0)

    error->all(FLERR,"Pair style KC requires newton pair on");

    error->all(FLERR,"Pair style kolmolgorov/crespi/full requires newton pair on");

  if (!atom->molecule_flag)

    error->all(FLERR,"Pair style kolmolgorov/crespi/full requires atom attribute molecule");



  // need a full neighbor list, including neighbors of ghosts

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