PharmaSF.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/
 ***********************************************************************/
 
// Pharmacophore distance restraint scoring function
 
#ifndef _RBTPHARMASF_H_
#define _RBTPHARMASF_H_
 
#include "rxdock/BaseInterSF.h"
#include "rxdock/BaseMolecularFileSink.h"
#include "rxdock/Constraint.h"
 
#include <nlohmann/json.hpp>
 
using json = nlohmann::json;
 
namespace rxdock {
 
class PharmaSF : public BaseInterSF {
public:
  // Class type string
  static const std::string _CT;
  // Parameter names
  static const std::string _CONSTRAINTS_FILE;
  static const std::string _OPTIONAL_FILE;
  static const std::string _NOPT;
  static const std::string _WRITE_ERRORS;
 
  PharmaSF(const std::string &strName = "pharma");
  virtual ~PharmaSF();
 
  friend void to_json(json &j, const PharmaSF &pharmaSF);
  friend void from_json(const json &j, PharmaSF &pharmaSF);
 
  // Override BaseSF::ScoreMap to provide additional raw descriptors
  virtual void ScoreMap(StringVariantMap &scoreMap) const;
 
protected:
  virtual void SetupReceptor();
  virtual void SetupLigand();
  virtual void SetupScore();
  virtual double RawScore() const;
  // DM 25 Oct 2000 - track changes to parameter values in local data members
  // ParameterUpdated is invoked by ParamHandler::SetParameter
  void ParameterUpdated(const std::string &strName);
 
private:
  ConstraintList m_constrList;
  ConstraintList m_optList;
  int m_nopt;
  MolecularFileSinkPtr m_spErrorFile;
  bool m_bWriteErrors;
  // Keep track of individual constraint scores for ScoreMap
  mutable std::vector<double> m_conScores; // Mandatory constraint scores
  mutable std::vector<double> m_optScores; // Optional constraint scores
};
 
void to_json(json &j, const PharmaSF &pharmaSF);
void from_json(const json &j, PharmaSF &pharmaSF);
 
} // namespace rxdock
 
#endif //_RBTPHARMASF_H_