From 08416eaf3eaaa88a7a1f234e0a17ade933676482 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 6 Jun 2008 18:04:35 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1886
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/MOLECULE/fix_bond_swap.cpp | 3 +++
src/neighbor.cpp | 8 ++++----
2 files changed, 7 insertions(+), 4 deletions(-)
diff --git a/src/MOLECULE/fix_bond_swap.cpp b/src/MOLECULE/fix_bond_swap.cpp
index 42f5366b52..36bd71de53 100644
--- a/src/MOLECULE/fix_bond_swap.cpp
+++ b/src/MOLECULE/fix_bond_swap.cpp
@@ -122,6 +122,9 @@ void FixBondSwap::init()
if (force->pair == NULL || force->bond == NULL)
error->all("Fix bond/swap requires pair and bond styles");
+ if (force->angle == NULL && atom->nangles > 0 && comm->me == 0)
+ error->warning("Fix bond/swap will ignore defined angles");
+
if (force->dihedral || force->improper)
error->all("Fix bond/swap cannot use dihedral or improper styles");
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index 52bec4155d..e2fe51d4c4 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -994,10 +994,10 @@ void Neighbor::build()
(this->*pair_build[blist[i]])(lists[blist[i]]);
if (atom->molecular) {
- if (atom->nbonds) (this->*bond_build)();
- if (atom->nangles) (this->*angle_build)();
- if (atom->ndihedrals) (this->*dihedral_build)();
- if (atom->nimpropers) (this->*improper_build)();
+ if (force->bond) (this->*bond_build)();
+ if (force->angle) (this->*angle_build)();
+ if (force->dihedral) (this->*dihedral_build)();
+ if (force->improper) (this->*improper_build)();
}
}
--
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