From 9f785a4f0bc915f887f46cf522bb2651fa4eb01a Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 21 Mar 2018 19:40:25 -0400
Subject: [PATCH] detect and error out on unsupported/old bop potential files
---
src/MANYBODY/pair_bop.cpp | 7 ++++---
1 file changed, 4 insertions(+), 3 deletions(-)
diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index a934d5a1e8..04d7cd4153 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -5031,15 +5031,16 @@ void PairBOP::read_table(char *filename)
}
}
}
- if(nws==3) {
+ if (nws==3) {
sscanf(s,"%d %d %d",&nr,&ntheta,&nBOt);
npower=2;
if(ntheta<=10) npower=ntheta;
- }
- else {
+ } else if (nws==2) {
sscanf(s,"%d %d",&nr,&nBOt);
ntheta=0;
npower=3;
+ } else {
+ error->one(FLERR,"Unsupported BOP potential file format");
}
fclose(fp);
npairs=bop_types*(bop_types+1)/2;
--
GitLab