From 8512d2a783ef857836bed1cab3d8171c9c461fa5 Mon Sep 17 00:00:00 2001
From: Gerardo Tauriello <gerardo.tauriello@unibas.ch>
Date: Mon, 10 Oct 2016 13:09:32 +0200
Subject: [PATCH] Bugfix: Gromacs position rule 9 was leading to segfault.
---
modules/mol/mm/src/gromacs_block_modifiers.cc | 11 +++--------
1 file changed, 3 insertions(+), 8 deletions(-)
diff --git a/modules/mol/mm/src/gromacs_block_modifiers.cc b/modules/mol/mm/src/gromacs_block_modifiers.cc
index b7c6d38ea..08e4bfefe 100644
--- a/modules/mol/mm/src/gromacs_block_modifiers.cc
+++ b/modules/mol/mm/src/gromacs_block_modifiers.cc
@@ -160,14 +160,9 @@ std::vector<geom::Vec3> GromacsPositionRuleEvaluator::EvaluatePosRule(
Real x = 0.333806859234;
Real y = 0.942641491092;
- std::vector<geom::Vec3> new_anchors;
- new_anchors.push_back(positions[2]);
- new_anchors.push_back(anchors[0]);
- new_anchors.push_back(anchors[1]);
-
- i = new_anchors[0];
- j = new_anchors[1];
- k = new_anchors[2];
+ i = positions[1];
+ j = anchors[0];
+ k = anchors[1];
j_i = geom::Normalize(i-j);
q = geom::Normalize(geom::Cross(geom::Cross(k-j,j_i),j_i));
--
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