From 69a9f1bf94c7d92bb9e1c03ef4ceb525bd05dc8a Mon Sep 17 00:00:00 2001
From: jrgissing <jrgiss05@gmail.com>
Date: Sat, 26 May 2018 15:03:24 -0600
Subject: [PATCH] molecule templates sanity checks
---
src/molecule.cpp | 31 ++++++++++++++++++-------------
1 file changed, 18 insertions(+), 13 deletions(-)
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 56e56dab2c..d2491b5969 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -771,8 +771,8 @@ void Molecule::bonds(int flag, char *line)
error->all(FLERR,"Invalid Bonds section in molecule file");
itype += boffset;
- if (atom1 <= 0 || atom1 > natoms ||
- atom2 <= 0 || atom2 > natoms)
+ if ((atom1 <= 0) || (atom1 > natoms) ||
+ (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
error->one(FLERR,"Invalid atom ID in Bonds section of molecule file");
if (itype <= 0)
error->one(FLERR,"Invalid bond type in Bonds section of molecule file");
@@ -829,9 +829,10 @@ void Molecule::angles(int flag, char *line)
error->all(FLERR,"Invalid Angles section in molecule file");
itype += aoffset;
- if (atom1 <= 0 || atom1 > natoms ||
- atom2 <= 0 || atom2 > natoms ||
- atom3 <= 0 || atom3 > natoms)
+ if ((atom1 <= 0) || (atom1 > natoms) ||
+ (atom2 <= 0) || (atom2 > natoms) ||
+ (atom3 <= 0) || (atom3 > natoms) ||
+ (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
error->one(FLERR,"Invalid atom ID in Angles section of molecule file");
if (itype <= 0)
error->one(FLERR,"Invalid angle type in Angles section of molecule file");
@@ -902,10 +903,12 @@ void Molecule::dihedrals(int flag, char *line)
error->all(FLERR,"Invalid Dihedrals section in molecule file");
itype += doffset;
- if (atom1 <= 0 || atom1 > natoms ||
- atom2 <= 0 || atom2 > natoms ||
- atom3 <= 0 || atom3 > natoms ||
- atom4 <= 0 || atom4 > natoms)
+ if ((atom1 <= 0) || (atom1 > natoms) ||
+ (atom2 <= 0) || (atom2 > natoms) ||
+ (atom3 <= 0) || (atom3 > natoms) ||
+ (atom4 <= 0) || (atom4 > natoms) ||
+ (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
+ (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
error->one(FLERR,
"Invalid atom ID in dihedrals section of molecule file");
if (itype <= 0)
@@ -989,10 +992,12 @@ void Molecule::impropers(int flag, char *line)
error->all(FLERR,"Invalid Impropers section in molecule file");
itype += ioffset;
- if (atom1 <= 0 || atom1 > natoms ||
- atom2 <= 0 || atom2 > natoms ||
- atom3 <= 0 || atom3 > natoms ||
- atom4 <= 0 || atom4 > natoms)
+ if ((atom1 <= 0) || (atom1 > natoms) ||
+ (atom2 <= 0) || (atom2 > natoms) ||
+ (atom3 <= 0) || (atom3 > natoms) ||
+ (atom4 <= 0) || (atom4 > natoms) ||
+ (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
+ (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
error->one(FLERR,
"Invalid atom ID in impropers section of molecule file");
if (itype <= 0)
--
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