From fba9b149b298b70161b0051900f156923466c40a Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Tue, 27 Nov 2018 23:19:11 +0100
Subject: [PATCH] CS2Backbone: fix a bug when using more than 2 chains
---
CHANGES/v2.4.md | 1 +
src/isdb/CS2Backbone.cpp | 6 +++---
2 files changed, 4 insertions(+), 3 deletions(-)
diff --git a/CHANGES/v2.4.md b/CHANGES/v2.4.md
index 8d2a583be..832d0bae4 100644
--- a/CHANGES/v2.4.md
+++ b/CHANGES/v2.4.md
@@ -207,6 +207,7 @@ For users:
- Fix some performances regression issue with OpenMP
- Updated NAMD patches to version 2.12 and 2.13. Old patches have been removed.
- GROMACS patch for gromacs-2018.4.
+ - Fix a bug in CS2BACKBONE when using more than 2 chains
For developers:
- Small fix in LDFLAGS when enabling coverage.
diff --git a/src/isdb/CS2Backbone.cpp b/src/isdb/CS2Backbone.cpp
index abea48f08..4b82fc760 100644
--- a/src/isdb/CS2Backbone.cpp
+++ b/src/isdb/CS2Backbone.cpp
@@ -1476,7 +1476,7 @@ void CS2Backbone::init_sidechain(const PDB &pdb) {
}
}
- old_size += aend.index()+1;
+ old_size = aend.index()+1;
}
}
@@ -1566,7 +1566,7 @@ void CS2Backbone::init_xdist(const PDB &pdb) {
atom[s][a].xd2.push_back(add2);
}
}
- old_size += aend.index()+1;
+ old_size = aend.index()+1;
}
}
@@ -1689,7 +1689,7 @@ void CS2Backbone::init_rings(const PDB &pdb) {
plumed_merror("Unkwown Ring Fragment");
}
}
- old_size += aend.index()+1;
+ old_size = aend.index()+1;
}
}
--
GitLab