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

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This commit is contained in:
Axel Kohlmeyer
2018-04-19 18:24:19 -04:00
parent 48e42a4e1e
commit f1ee46cc64
3 changed files with 8 additions and 2 deletions
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2
src/USER-MISC/pair_coul_shield.cpp
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@ -231,6 +231,8 @@ void PairCoulShield::init_style()
{ {
if (!atom->q_flag) if (!atom->q_flag)
error->all(FLERR,"Pair style coul/shield requires atom attribute q"); 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); neighbor->request(this,instance_me);
} }

4
src/USER-MISC/pair_ilp_graphene_hbn.cpp
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@ -636,7 +636,9 @@ void PairILPGrapheneHBN::calc_normal()
void PairILPGrapheneHBN::init_style() void PairILPGrapheneHBN::init_style()
{ {
if (force->newton_pair == 0) 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 // need a full neighbor list, including neighbors of ghosts

4
src/USER-MISC/pair_kolmogorov_crespi_full.cpp
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@ -640,7 +640,9 @@ void PairKolmogorovCrespiFull::calc_normal()
void PairKolmogorovCrespiFull::init_style() void PairKolmogorovCrespiFull::init_style()
{ {
if (force->newton_pair == 0) 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 // need a full neighbor list, including neighbors of ghosts