From df0a5fa4196e1e90c00147f5150312b1a57d5f12 Mon Sep 17 00:00:00 2001
From: Valerio Mariani <vmariani@hpl-vm.localdomain>
Date: Fri, 16 Mar 2012 07:05:22 +0100
Subject: [PATCH] Ignore all chains except the first in both the reference and
the model
Thanks Marco
---
modules/mol/alg/src/local_dist_test.cc | 13 ++++++++++---
1 file changed, 10 insertions(+), 3 deletions(-)
diff --git a/modules/mol/alg/src/local_dist_test.cc b/modules/mol/alg/src/local_dist_test.cc
index 6e09088c7..274a32aa1 100644
--- a/modules/mol/alg/src/local_dist_test.cc
+++ b/modules/mol/alg/src/local_dist_test.cc
@@ -73,7 +73,11 @@ std::pair<Real, Real> calc_overlap1(ResidueView ref_res,
}
for (AtomViewList::iterator aj=within.begin(),
ae2=within.end(); aj!=ae2; ++aj) {
- if (aj->GetElement()=="H") { continue; }
+ if (aj->GetElement()=="H" ||
+ aj->GetResidue().GetChain()!=ai->GetResidue().GetChain()) {
+ continue;
+ }
+
if (only_fixed) {
if (aj->GetResidue().GetNumber()==ref_res.GetNumber()) {
continue;
@@ -150,7 +154,10 @@ std::pair<Real, Real> calc_overlap2(const seq::ConstSequenceHandle& ref_seq,
}
for (AtomViewList::iterator aj=within.begin(),
ae2=within.end(); aj!=ae2; ++aj) {
- if (aj->GetElement()=="H") { continue; }
+ if (aj->GetElement()=="H" ||
+ aj->GetResidue().GetChain()!=ai->GetResidue().GetChain()) {
+ continue;
+ }
if (only_fixed) {
if (aj->GetResidue().GetNumber()==ref_res.GetNumber()) {
continue;
@@ -218,7 +225,7 @@ Real LocalDistTest(const EntityView& mdl, const EntityView& ref,
LOG_WARNING("reference structures doesn't contain any residues");
return 0.0;
}
- ResidueViewList ref_residues=ref.GetResidueList();
+ ResidueViewList ref_residues=ref.GetChainList()[0].GetResidueList();
std::vector<std::pair<Real, Real> > overlap_list(ref_residues.size(), std::pair<Real, Real>(0.0, 0.0));
ChainView mdl_chain=mdl.GetChainList()[0];
// Residues with symmetric side-chains require special treatment as there are
--
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