RbtAnnotation.h

/***********************************************************************
* The rDock program was developed from 1998 - 2006 by the software team 
* at RiboTargets (subsequently Vernalis (R&D) Ltd).
* In 2006, the software was licensed to the University of York for 
* maintenance and distribution.
* In 2012, Vernalis and the University of York agreed to release the 
* program as Open Source software.
* This version is licensed under GNU-LGPL version 3.0 with support from
* the University of Barcelona.
* http://rdock.sourceforge.net/
***********************************************************************/

//Simple struct for holding annotation information associated with
//intermolecular scores

#ifndef _RBTANNOTATION_H_
#define _RBTANNOTATION_H_

#include "RbtConfig.h"
#include "RbtAtom.h"

class RbtAnnotation
{
 public:
  ////////////////////////////////////////
  //Constructors/destructors
  RbtAnnotation(const RbtAtom* pAtom1, const RbtAtom* pAtom2, RbtDouble dist, RbtDouble score);
  virtual ~RbtAnnotation();
  
  
  ////////////////////////////////////////
  //Public methods
  ////////////////
  //Get
  const RbtAtom* GetAtom1Ptr() const;
  const RbtAtom* GetAtom2Ptr() const;
  RbtDouble GetDistance() const;
  RbtDouble GetScore() const;
  //Get the fully qualified (FQ) residue name for atom 2 (target atom)
  RbtString GetFQResName() const;

  //Set
  void SetAtom1Ptr(const RbtAtom* pAt1);
  void SetAtom2Ptr(const RbtAtom* pAt2);
  void SetDistance(RbtDouble d);
  void SetScore(RbtDouble s);

  //Render annotation into string in rDock Viewer format
  RbtString Render() const;

  //Operators
  //Special meaning of operator+ for accumulating annotations by residue
  void operator+=(const RbtAnnotation& ann);

 protected:
  ////////////////////////////////////////
  //Protected methods
  ///////////////////
  
  
 private:
  ////////////////////////////////////////
  //Private methods
  /////////////////
  RbtAnnotation(); //Disable default constructor
  //RbtAnnotation(const RbtAnnotation&);//Copy constructor disabled by default  
  //RbtAnnotation& operator=(const RbtAnnotation&);//Copy assignment disabled by default
  
  
 protected:
  ////////////////////////////////////////
  //Protected data
  ////////////////
  
  
 private:
  ////////////////////////////////////////
  //Private data
  //////////////
  const RbtAtom* m_pAtom1;
  const RbtAtom* m_pAtom2;
  RbtDouble m_dist;
  RbtDouble m_score;
};

//Useful typedefs
typedef SmartPtr<RbtAnnotation> RbtAnnotationPtr;//Smart pointer
typedef vector<RbtAnnotationPtr> RbtAnnotationList;//Vector of smart pointers
typedef RbtAnnotationList::iterator RbtAnnotationListIter;
typedef RbtAnnotationList::const_iterator RbtAnnotationListConstIter;

///////////////////////////////////////////////
// Non-member functions (in Rbt namespace)
//////////////////////////////////////////
namespace Rbt
{
  ////////////////////////////////////////////////////////
  //Comparison functions for sorting RbtAnnotation* containers
  //For use by STL sort algorithms
  ////////////////////////////////////////////////////////

  //Less than operator for sorting RbtAnnotation*'s by the atom ID of atom 2 (target)
  class RbtAnn_Cmp_AtomId2 {
  public:
    RbtBool operator()(RbtAnnotation* pAnn1, RbtAnnotation* pAnn2) const {
      return pAnn1->GetAtom2Ptr()->GetAtomId() < pAnn2->GetAtom2Ptr()->GetAtomId();
    }
  };
}
#endif //_RBTANNOTATION_H_