/***********************************************************************
 * 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 _RBTPMFGRIDSF_H_
#define _RBTPMFGRIDSF_H_

#include "RbtBaseInterSF.h"
#include "RbtRealGrid.h"

class RbtPMFGridSF: public RbtBaseInterSF {
    RbtBool m_bSmoothed;
    RbtAtomList theLigandList;        // vector to store the ligand
    vector<RbtPMFType> theTypeList;   // store PMF used types here
    vector<RbtRealGridPtr> theGrids;  // grids with PMF data

    void ReadGrids(istream& istr);

 public:
    static RbtString _CT;        // class name
    static RbtString _GRID;      // filename extension (.grd)
    static RbtString _SMOOTHED;  // controls wether to smooth the grid values

    RbtPMFGridSF(const RbtString& strName = "PMFGRID");
    virtual ~RbtPMFGridSF();

 protected:
    virtual void SetupReceptor();
    virtual void SetupLigand();
    virtual void SetupScore(){};
    virtual RbtDouble RawScore() const;
    RbtUInt GetCorrectedType(RbtPMFType aType) const;
};

#endif  // _RBTPMFGRIDSF_H_
