BaseInterSF.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/
 ***********************************************************************/
 
// Virtual base class for intermolecular scoring functions. Overrides Update()
 
#ifndef _RBTBASEINTERSF_H_
#define _RBTBASEINTERSF_H_
 
#include "rxdock/BaseSF.h"
#include "rxdock/Model.h"
 
#include <nlohmann/json.hpp>
 
using json = nlohmann::json;
 
namespace rxdock {
 
class BaseInterSF : public virtual BaseSF {
public:
  // Class type string
  static const std::string _CT;
 
  // Constructors/destructors
  virtual ~BaseInterSF();
 
  friend void to_json(json &j, const BaseInterSF &baseInterSF);
  friend void from_json(const json &j, BaseInterSF &baseInterSF);
 
  // Public methods
 
  ModelPtr GetReceptor() const;
  ModelPtr GetLigand() const;
  ModelList GetSolvent() const;
 
  // Override Observer pure virtual
  // Notify observer that subject has changed
  virtual void Update(Subject *theChangedSubject);
 
protected:
  // Protected methods
  BaseInterSF();
 
  // PURE VIRTUAL - Derived classes must override
  virtual void SetupReceptor() = 0; // Called by Update when receptor is changed
  virtual void SetupLigand() = 0;   // Called by Update when ligand is changed
  virtual void SetupSolvent() {}    // Called by Update when solvent is changed
  virtual void
  SetupScore() = 0; // Called by Update when either model has changed
 
private:
  // Private methods
 
protected:
  // Protected data
 
private:
  // Private data
  ModelPtr m_spReceptor;
  ModelPtr m_spLigand;
  ModelList m_solventList;
};
 
void to_json(json &j, const BaseInterSF &baseInterSF);
void from_json(const json &j, BaseInterSF &baseInterSF);
 
} // namespace rxdock
 
#endif //_RBTBASEINTERSF_H_