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

// Simple scoring function which estimates the loss of rotational entropy of the
// ligand from the number of rotable bonds.

#ifndef _RBTROTSF_H_
#define _RBTROTSF_H_

#include "RbtBaseInterSF.h"

class RbtRotSF: public RbtBaseInterSF {
 public:
    // Static data member for class type
    static RbtString _CT;
    // Parameter names
    // Boolean controlling whether to include bonds to NH3+ in rotable bond count
    static RbtString _INCNH3;
    // Boolean controlling whether to include bonds to OH in  rotable bond count
    static RbtString _INCOH;

    RbtRotSF(const RbtString& strName = "ROT");
    virtual ~RbtRotSF();

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

 private:
    RbtInt nRot;
    RbtBool bIncNH3;
    RbtBool bIncOH;
};

#endif  //_RBTROTSF_H_
