From 2f5dc713e8952c7820c35988d030c249ad52eb97 Mon Sep 17 00:00:00 2001
From: Tobias Schmidt <tobias.schmidt@unibas.ch>
Date: Fri, 14 Jan 2011 16:50:26 +0100
Subject: [PATCH] added ChainView::GetBondCount
---
modules/mol/base/src/chain_handle.hh | 9 +++++----
modules/mol/base/src/chain_view.cc | 14 ++++++++++++++
modules/mol/base/src/chain_view.hh | 8 ++++++++
3 files changed, 27 insertions(+), 4 deletions(-)
diff --git a/modules/mol/base/src/chain_handle.hh b/modules/mol/base/src/chain_handle.hh
index 57f52ce75..461176925 100644
--- a/modules/mol/base/src/chain_handle.hh
+++ b/modules/mol/base/src/chain_handle.hh
@@ -118,11 +118,12 @@ public:
// \c ResidueHandle::GetResidueCount().
int GetAtomCount() const;
- //! \brief Get number of bonds of this chain. This method might NOT work as expected (see warning below).
+ /// \brief Get number of all inclusive bonds of this chain.
+ ///
/// \warning For a bond between two different chains, it is not clearly
- /// defined to which chain it belongs. Therefore, this method
- /// works only correctly if the chain has NO bonds to any other
- /// chains!
+ /// defined to which chain it belongs. Therefore, this method will
+ /// only return the number of bonds where both bonded atoms are
+ /// within the same chain (all inclusive bonds).
int GetBondCount() const;
/// \brief Get number of residues of this chain.
diff --git a/modules/mol/base/src/chain_view.cc b/modules/mol/base/src/chain_view.cc
index e5d7e0549..beac66cbe 100644
--- a/modules/mol/base/src/chain_view.cc
+++ b/modules/mol/base/src/chain_view.cc
@@ -138,6 +138,20 @@ int ChainView::GetAtomCount() const {
return count;
}
+int ChainView::GetBondCount() const {
+ this->CheckValidity();
+ int count=0;
+ EntityView ev = this->GetEntity();
+ const BondHandleList& bhl = ev.GetBondList();
+ for (BondHandleList::const_iterator i=bhl.begin(); i!=bhl.end(); ++i) {
+ if (i->GetFirst().GetResidue().GetChain().GetName()==this->GetName() &&
+ i->GetSecond().GetResidue().GetChain().GetName()==this->GetName()) {
+ count++;
+ }
+ }
+ return count;
+}
+
ResidueView ChainView::FindResidue(const ResNum& number) const {
this->CheckValidity();
const ResidueViewList& l=data_->residues;
diff --git a/modules/mol/base/src/chain_view.hh b/modules/mol/base/src/chain_view.hh
index d2552a65c..fbade4518 100644
--- a/modules/mol/base/src/chain_view.hh
+++ b/modules/mol/base/src/chain_view.hh
@@ -71,6 +71,14 @@ public:
/// \brief Get number of atoms in this chain view
int GetAtomCount() const;
+ /// \brief Get number of all inclusive bonds of this chain.
+ ///
+ /// \warning For a bond between two different chains, it is not clearly
+ /// defined to which chain it belongs. Therefore, this method will
+ /// only return the number of bonds where both bonded atoms are
+ /// within the same chain (all inclusive bonds).
+ int GetBondCount() const;
+
public:
/// \brief Add residue to view
///
--
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