/***********************************************************************
 * 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 "RbtBaseInterSF.h"

class RbtSetupPolarSF: public RbtBaseInterSF {
 public:
    // Class type string
    static RbtString _CT;
    // Parameter names
    static RbtString _RADIUS;
    static RbtString _NORM;
    static RbtString _POWER;
    static RbtString _CHGFACTOR;
    // DM 14 Nov 2001 - relative strength of guanidinium intns
    static RbtString _GUANFACTOR;

    RbtSetupPolarSF(const RbtString& strName = "SETUP_POLAR");
    virtual ~RbtSetupPolarSF();

 protected:
    virtual void SetupReceptor();
    virtual void SetupLigand();
    virtual void SetupSolvent();
    virtual void SetupScore();
    virtual RbtDouble RawScore() const;

 private:
    void SetupAtomList(RbtAtomList& atomList, const RbtAtomList& neighbourList, RbtInt traceTriggerLevel);
};

#endif  //_RBTSETUPPOLARSF_H_
