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

// Post-filtering scoring function for calculating percentage cavity unfilled
//(mode=0) or percentage ligand unbound (mode=1)

#ifndef _RBTCAVITYFILLSF_H_
#define _RBTCAVITYFILLSF_H_

#include "RbtBaseInterSF.h"
#include "RbtFFTGrid.h"

class RbtCavityFillSF: public RbtBaseInterSF {
 public:
    // Class type string
    static RbtString _CT;
    // Parameter names
    RbtCavityFillSF(const RbtString& strName = "CAVFILL");
    virtual ~RbtCavityFillSF();

 protected:
    virtual void SetupReceptor();
    virtual void SetupLigand();
    virtual void SetupScore();
    virtual RbtDouble RawScore() const;
    void ParameterUpdated(const RbtString& strName);

 private:
    RbtFFTGridPtr m_spGrid;
    RbtAtomList m_ligAtomList;
};

#endif  //_RBTCAVITYFILLSF_H_
