SetupPolarSF.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/
 ***********************************************************************/
 
// Pseudo-scoring function who's only role is to setup the receptor local
// neighbour density property and store in each atom's User1Value
// This SF should be registered with the workspace BEFORE any SF which needs
// this property (e.g. HBOND, IONIC) to ensure that User1Value is calculated
// before being used. Scoring function is disabled by default.
 
#ifndef _RBTSETUPPOLARSF_H_
#define _RBTSETUPPOLARSF_H_
 
#include "rxdock/BaseInterSF.h"
 
namespace rxdock {
 
class SetupPolarSF : public BaseInterSF {
public:
  // Class type string
  static const std::string _CT;
  // Parameter names
  static const std::string _RADIUS;
  static const std::string _NORM;
  static const std::string _POWER;
  static const std::string _CHGFACTOR;
  // DM 14 Nov 2001 - relative strength of guanidinium intns
  static const std::string _GUANFACTOR;
 
  RBTDLL_EXPORT SetupPolarSF(const std::string &strName = "setup-polar");
  virtual ~SetupPolarSF();
 
protected:
  virtual void SetupReceptor();
  virtual void SetupLigand();
  virtual void SetupSolvent();
  virtual void SetupScore();
  virtual double RawScore() const;
 
private:
  void SetupAtomList(AtomList &atomList, const AtomList &neighbourList);
};
 
} // namespace rxdock
 
#endif //_RBTSETUPPOLARSF_H_