BaseIdxSF.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/
 ***********************************************************************/
 
// Base class for indexed-grid-based scoring functions
// Provides protected methods for subclasses to use to create indexing grids
 
#ifndef _RBTBASEIDXSF_H_
#define _RBTBASEIDXSF_H_
 
#include "rxdock/BaseSF.h"
#include "rxdock/InteractionGrid.h"
#include "rxdock/NonBondedGrid.h"
#include "rxdock/NonBondedHHSGrid.h"
 
#include <nlohmann/json.hpp>
 
using json = nlohmann::json;
 
namespace rxdock {
 
class BaseIdxSF : public virtual BaseSF {
public:
  // Class type string
  static const std::string _CT;
  // Parameter names
  static const std::string _GRIDSTEP;
  static const std::string _BORDER;
 
  // Constructors/destructors
  virtual ~BaseIdxSF();
 
  // Public methods
  double GetGridStep() const;
  void SetGridStep(double step);
  double GetBorder() const;
  void SetBorder(double border);
 
  friend void to_json(json &j, const BaseIdxSF &baseIdxSF);
  friend void from_json(const json &j, BaseIdxSF &baseIdxSF);
 
protected:
  // Protected methods
  BaseIdxSF();
 
  InteractionGridPtr CreateInteractionGrid() const;
  NonBondedGridPtr CreateNonBondedGrid() const;
  NonBondedHHSGridPtr CreateNonBondedHHSGrid() const;
  double GetMaxError() const;
  // DM 12 Apr 2002
  // Returns the maximum range of the scoring function,
  // corrected for max grid error, and grid border around docking site
  // This should be used by subclasses for selecting the receptor atoms to index
  // GetCorrectedRange() = GetRange() + GetMaxError() + GetBorder()
  double GetCorrectedRange() const;
 
  // As this has a virtual base class we need a separate OwnParameterUpdated
  // which can be called by concrete subclass ParameterUpdated methods
  // See Stroustrup C++ 3rd edition, p395, on programming virtual base classes
  void OwnParameterUpdated(const std::string &strName);
 
private:
  // Private methods
 
protected:
  // Protected data
 
private:
  // Private data
  double m_gridStep;
  double m_border;
};
 
void to_json(json &j, const BaseIdxSF &baseIdxSF);
void from_json(const json &j, BaseIdxSF &baseIdxSF);
 
} // namespace rxdock
 
#endif //_RBTBASEIDXSF_H_