From 1648d0c9fd8b9a5c8204c42620f4b1a180299ba2 Mon Sep 17 00:00:00 2001
From: juergen <juergenhaas@gmx.net>
Date: Wed, 6 Oct 2010 14:00:37 +0200
Subject: [PATCH] added option to skip FindWithin step in LocalDistTest by
specifying max_dist as -1
---
modules/mol/alg/src/local_dist_test.cc | 11 +++++++----
1 file changed, 7 insertions(+), 4 deletions(-)
diff --git a/modules/mol/alg/src/local_dist_test.cc b/modules/mol/alg/src/local_dist_test.cc
index 2a0c07bf5..bd88902b0 100644
--- a/modules/mol/alg/src/local_dist_test.cc
+++ b/modules/mol/alg/src/local_dist_test.cc
@@ -58,12 +58,18 @@ std::pair<Real, Real> calc_overlap(ResidueView ref_res,
AtomViewList ref_atoms=ref_res.GetAtomList();
ResidueView mdl_res=mdl_chain.FindResidue(ref_res.GetNumber());
+ AtomViewList within;
+ if (max_dist<0){
+ within=ref.GetAtomList();
+ }
for (AtomViewList::iterator ai=ref_atoms.begin(),
ae=ref_atoms.end(); ai!=ae; ++ai) {
if (ai->GetElement()=="H") { continue; }
String name=swap ? swapped_name(ai->GetName()) : ai->GetName();
AtomView av1=mdl_res ? mdl_res.FindAtom(name) : AtomView();
- AtomViewList within=ref.FindWithin(ai->GetPos(), max_dist);
+ if (max_dist>=0){
+ within=ref.FindWithin(ai->GetPos(), max_dist);
+ }
for (AtomViewList::iterator aj=within.begin(),
ae2=within.end(); aj!=ae2; ++aj) {
if (aj->GetElement()=="H") { continue; }
@@ -88,9 +94,6 @@ std::pair<Real, Real> calc_overlap(ResidueView ref_res,
continue;
}
if (aj->GetResidue().GetNumber()>ref_res.GetNumber()) {
- if (aj->GetResidue().GetNumber()<=ref_res.GetNumber()) {
- continue;
- }
AtomView av2=mdl_chain.FindAtom(aj->GetResidue().GetNumber(),
aj->GetName());
overlap.second+=1.0;
--
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