SFAgg.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/
 ***********************************************************************/
 
// Scoring Function aggregate class. Manages collection of child scoring
// functions.
 
#ifndef _RBTSFAGG_H_
#define _RBTSFAGG_H_
 
#include "rxdock/BaseSF.h"
 
#include <nlohmann/json.hpp>
 
using json = nlohmann::json;
 
namespace rxdock {
 
// Only check SF aggregate assertions in debug build
#ifdef _NDEBUG
const Bool SFAGG_CHECK = false;
#else
const bool SFAGG_CHECK = true;
#endif //_NDEBUG
 
// Useful typedefs
 
class SFAgg : public BaseSF {
public:
  // Static data member for class type (i.e. "SFAgg")
  static const std::string _CT;
 
  // Constructors/destructors
  RBTDLL_EXPORT SFAgg(const std::string &strName = GetMetaDataPrefix() +
                                                   "score");
  virtual ~SFAgg();
 
  friend void to_json(json &j, const SFAgg &sfAgg);
  friend void from_json(const json &j, SFAgg &sfAgg);
 
  // Public methods
 
  // Returns all child component scores as a string-variant map
  // Key = fully qualified component name, value = weighted score
  //(for saving in a Model's data fields)
  virtual void ScoreMap(StringVariantMap &scoreMap) const;
 
  // Aggregate handling methods
  virtual void Add(BaseSF *);
  virtual void Remove(BaseSF *);
  virtual bool isAgg() const;
  virtual unsigned int GetNumSF() const;
  virtual BaseSF *GetSF(unsigned int iSF) const;
 
  // WorkSpace handling methods
  // Register scoring function with a workspace
  // Aggregate version registers all children, but NOT itself
  //(Aggregates are just containers, and have no need for model information
  virtual void Register(WorkSpace *);
  // Unregister with a workspace
  // Aggregate version unregisters all children, but NOT itself
  virtual void Unregister();
 
  // Override Observer pure virtual
  // Notify observer that subject has changed
  // Does nothing in SFAgg as aggregates do not require updating
  virtual void Update(Subject *theChangedSubject);
 
  // Request Handling method
  virtual void HandleRequest(RequestPtr spRequest);
 
  // Virtual function for dumping scoring function details to an output stream
  // Called by operator <<
  virtual void Print(std::ostream &s) const;
 
protected:
  // Protected methods
  virtual double RawScore() const;
 
private:
  // Private methods
  SFAgg(const SFAgg &);            // Copy constructor disabled by default
  SFAgg &operator=(const SFAgg &); // Copy assignment disabled by default
 
protected:
  // Protected data
 
private:
  // Private data
  BaseSFList m_sf;
  int m_nNonHLigandAtoms; // for normalised scores (score / non-H ligand atoms)
};
 
void to_json(json &j, const SFAgg &sfAgg);
void from_json(const json &j, SFAgg &sfAgg);
 
// Useful typedefs
typedef SmartPtr<SFAgg> SFAggPtr;        // Smart pointer
typedef std::vector<SFAggPtr> SFAggList; // Vector of smart pointers
typedef SFAggList::iterator SFAggListIter;
typedef SFAggList::const_iterator SFAggListConstIter;
 
} // namespace rxdock
 
#endif //_RBTSFAGG_H_