Python exports for list-based ldt

modules/mol/alg/pymod/wrap_mol_alg.cc

@@ -18,6 +18,7 @@
 //------------------------------------------------------------------------------
 
 #include <boost/python.hpp>
+#include <boost/python/suite/indexing/vector_indexing_suite.hpp>
 #include <ost/config.hh>
 #include <ost/mol/alg/local_dist_test.hh>
 #include <ost/mol/alg/superpose_frames.hh>
@@ -86,6 +87,7 @@ BOOST_PYTHON_MODULE(_ost_mol_alg)
   def("CheckStereoChemistry", csc_a, (arg("ent"), arg("bonds"), arg("angles"), arg("bond_tolerance"), arg("angle_tolerance"), arg("always_remove_bb")=false));
   def("CheckStereoChemistry", csc_b, (arg("ent"), arg("bonds"), arg("angles"), arg("bond_tolerance"), arg("angle_tolerance"), arg("always_remove_bb")=false));
   def("LDTHA",&mol::alg::LDTHA);
+  def("CreateDistanceList",&mol::alg::CreateDistanceList);
     
   def("SuperposeFrames", superpose_frames1, 
       (arg("source"), arg("sel")=ost::mol::EntityView(), arg("begin")=0, 
@@ -113,7 +115,30 @@ BOOST_PYTHON_MODULE(_ost_mol_alg)
     .def("PrintAllParameters",&mol::alg::StereoChemicalParams::PrintAllParameters)  
 
   ;
- 
+
+  class_<mol::alg::UniqueAtomIdentifier> ("UniqueAtomIdentifier" ,init <const String&, const mol::ResNum&, const String&, const String&>())
+    .def("GetChainName",&mol::alg::UniqueAtomIdentifier::GetChainName)
+    .def("GetResNum",&mol::alg::UniqueAtomIdentifier::GetResNum)
+    .def("GetResidueName",&mol::alg::UniqueAtomIdentifier::GetResidueName)
+    .def("GetAtomName",&mol::alg::UniqueAtomIdentifier::GetAtomName)
+  ;    
+   
+  
+  class_<mol::alg::ReferenceDistance> ("ReferenceDistance", init <const mol::alg::UniqueAtomIdentifier&,const mol::alg::UniqueAtomIdentifier&, Real, Real>())
+    .def("GetFirstAtom",&mol::alg::ReferenceDistance::GetFirstAtom)
+    .def("GetSecondAtom",&mol::alg::ReferenceDistance::GetSecondAtom)
+    .def("GetMinDistance",&mol::alg::ReferenceDistance::GetMinDistance)
+    .def("GetMaxDistance",&mol::alg::ReferenceDistance::GetMaxDistance)
+  ;
+  
+  class_<std::vector<mol::alg::ReferenceDistance> >("ResidueDistanceList")
+    .def(vector_indexing_suite<std::vector<mol::alg::ReferenceDistance > >())
+  ;
+  
+  class_<std::vector<mol::alg::ResidueDistanceList> >("GlobalDistanceList")
+    .def(vector_indexing_suite<std::vector<mol::alg::ResidueDistanceList > >())
+  ;
+  
   def("FillClashingDistances",&fill_clashing_distances_wrapper);
   def("FillStereoChemicalParams",&fill_stereochemical_params_wrapper);
   

modules/mol/alg/src/local_dist_test.cc

@@ -235,6 +235,17 @@ std::pair<Real, Real> calc_overlap2(const seq::ConstSequenceHandle& ref_seq,
 
 }
 
+bool UniqueAtomIdentifier::operator==(const UniqueAtomIdentifier& rhs) const
+{
+  if (chain_ == rhs.GetChainName() && 
+      residue_ == rhs.GetResNum() &&
+      residue_name_ == rhs.GetResidueName() &&
+      atom_ == rhs.GetAtomName() ) {
+    return true;
+  }
+  return false;   
+}
+
 bool ReferenceDistance::IsValid() const 
 {
   if (mind_ == -1.0 and maxd_ == -1.0) {
@@ -254,6 +265,20 @@ void ReferenceDistance::Print() const
   }
 }
 
+bool ReferenceDistance::operator==(const ReferenceDistance& rhs) const
+{
+  if (first_atom_ == rhs.GetFirstAtom() && 
+      second_atom_ == rhs.GetSecondAtom() &&
+      mind_ == rhs.GetMinDistance() &&
+      maxd_ == rhs.GetMaxDistance() ) {
+    return true;
+  }
+  return false;
+}
+
+
+
+
 GlobalDistanceList CreateDistanceList(const EntityView& ref,Real max_dist)
 {
  GlobalDistanceList dist_list; 

modules/mol/alg/src/local_dist_test.hh

@@ -36,7 +36,8 @@ public:
   ResNum GetResNum() const { return residue_; }  
   String GetResidueName() const { return residue_name_; }
   String GetAtomName() const { return atom_; }
-  
+  bool operator==(const UniqueAtomIdentifier& rhs) const;
+    
 private:
 
   String chain_;
@@ -50,7 +51,7 @@ class ReferenceDistance
   
 public:
   
-  ReferenceDistance(UniqueAtomIdentifier first_atom, UniqueAtomIdentifier second_atom, Real mind, Real maxd):
+  ReferenceDistance(const UniqueAtomIdentifier& first_atom, const UniqueAtomIdentifier& second_atom, Real mind, Real maxd):
        first_atom_(first_atom),second_atom_(second_atom),mind_(mind),maxd_(maxd) {}
   UniqueAtomIdentifier GetFirstAtom() const {return first_atom_;}
   UniqueAtomIdentifier GetSecondAtom() const {return second_atom_;}
@@ -58,6 +59,7 @@ public:
   Real GetMaxDistance() const {return maxd_ ;}
   bool IsValid() const; 
   void Print() const; 
+  bool operator==(const ReferenceDistance& rhs) const;
   
 private:
   
@@ -65,8 +67,6 @@ private:
   UniqueAtomIdentifier second_atom_;
   Real mind_;
   Real maxd_;
-  bool valid;
- 
 };
 
 typedef std::vector<ReferenceDistance> ResidueDistanceList;