From 34d990ed4f1676dd967f0c4dd8194135a6d09b4a Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Thu, 21 Jun 2012 10:59:38 +0200
Subject: [PATCH] do the right thing for incomplete structures
---
modules/mol/alg/src/local_dist_diff_test.cc | 25 +++++++++------------
1 file changed, 11 insertions(+), 14 deletions(-)
diff --git a/modules/mol/alg/src/local_dist_diff_test.cc b/modules/mol/alg/src/local_dist_diff_test.cc
index 91bba2f2b..434d3ccec 100644
--- a/modules/mol/alg/src/local_dist_diff_test.cc
+++ b/modules/mol/alg/src/local_dist_diff_test.cc
@@ -92,22 +92,19 @@ std::pair<long int, long int> calc_overlap1(const ResidueRDMap& res_distance_lis
continue;
}
}
-
- AtomView av2=mdl_chain.FindAtom(second_atom.GetResNum(),second_atom.GetAtomName());
+ ResidueView rv2=mdl_chain.FindResidue(second_atom.GetResNum());
overlap.second+=tol_list.size();
- int rindex1=0, rindex2=0;
- if (av1) {
- rindex1=av1.GetResidue().GetIndex();
- if (!only_fixed)
- overlap_list[rindex1].second+=tol_list.size();
- }
-
- if (av2) {
- rindex2=av2.GetResidue().GetIndex();
- if (!only_fixed)
- overlap_list[rindex2].second+=tol_list.size();
-
+ int rindex2=0;
+ int rindex1=mdl_res.GetIndex();
+ if (!only_fixed)
+ overlap_list[rindex1].second+=tol_list.size();
+ if (!rv2) {
+ continue;
}
+ rindex2=rv2.GetIndex();
+ if (!only_fixed)
+ overlap_list[rindex2].second+=tol_list.size();
+ AtomView av2=rv2.FindAtom(second_atom.GetAtomName());
if (!(av1 && av2)) {
continue;
}
--
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