From f1ee46cc6467fbd53f1027f027b3145c516fc9e9 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Thu, 19 Apr 2018 18:24:19 -0400
Subject: [PATCH] add check to require atom attribute molecule to avoid
segfaults, when it is missing
---
src/USER-MISC/pair_coul_shield.cpp | 2 ++
src/USER-MISC/pair_ilp_graphene_hbn.cpp | 4 +++-
src/USER-MISC/pair_kolmogorov_crespi_full.cpp | 4 +++-
3 files changed, 8 insertions(+), 2 deletions(-)
diff --git a/src/USER-MISC/pair_coul_shield.cpp b/src/USER-MISC/pair_coul_shield.cpp
index 0f7852163c..8df172dc66 100644
--- a/src/USER-MISC/pair_coul_shield.cpp
+++ b/src/USER-MISC/pair_coul_shield.cpp
@@ -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);
}
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
index 02c33c7e86..51b3ac9654 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -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
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index a7eebe0b3f..fa42a31f22 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -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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