/***********************************************************************
 * 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/
 ***********************************************************************/

#ifndef _RBTSETUPSASF_H_
#define _RBTSETUPSASF_H_

#include "RbtBaseInterSF.h"

// after Hasel, Hendrickson and Still
struct RbtSimpleSolvationParameters {
    RbtDouble p;
    RbtDouble r;
};

class RbtSetupSASF: public RbtBaseInterSF {
    RbtAtomList theLigandList;    // ligand typing
    RbtAtomList theReceptorList;  // receptor typing

 public:
    static RbtString _CT;

    RbtSetupSASF(const RbtString& strName = "SETUP_SA");
    ~RbtSetupSASF();

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

    void SetupReceptorSATypes(void);
    void SetupLigandSATypes(void);
};
#endif  //_RBTSETUPSASF_H_
