From 3dca79651c9e3754386d52079501ff8d6bde715f Mon Sep 17 00:00:00 2001
From: pascal <pascal@5a81b35b-ba03-0410-adc8-b2c5c5119f08>
Date: Fri, 20 Aug 2010 06:45:26 +0000
Subject: [PATCH] Get Handle for interaction potenial in order to have correct
residue index
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2661 5a81b35b-ba03-0410-adc8-b2c5c5119f08
---
modules/qa/src/all_atom_potential.cc | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
diff --git a/modules/qa/src/all_atom_potential.cc b/modules/qa/src/all_atom_potential.cc
index b59337914..348880447 100644
--- a/modules/qa/src/all_atom_potential.cc
+++ b/modules/qa/src/all_atom_potential.cc
@@ -81,7 +81,8 @@ public:
if (d<0) d=0.0;
if (d>options_.lower_cutoff) {
- if (abs(atom_handle.GetResidue().GetIndex()-a.GetResidue().GetIndex())<options_.sequence_sep) {
+ // GetHandle() necessary to retriev original index of the view (as compared to index in the view):
+ if (abs(atom_handle.GetResidue().GetIndex()-a.GetResidue().GetHandle().GetIndex())<options_.sequence_sep) {
continue;
}
energy_+=energies_.Get(type_a, type_b, d);
--
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