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

// Randomises all rotable bonds of the ligand, within specified +/- range
// No bump check on final conformation

#ifndef _RBTRANDLIGTRANSFORM_H_
#define _RBTRANDLIGTRANSFORM_H_

#include "RbtBaseUniMolTransform.h"
#include "RbtRand.h"

class RbtRandLigTransform: public RbtBaseUniMolTransform {
 public:
    // Static data member for class type
    static RbtString _CT;
    // Parameter names
    static RbtString _TORS_STEP;

    ////////////////////////////////////////
    // Constructors/destructors
    RbtRandLigTransform(const RbtString& strName = "RANDLIG");
    virtual ~RbtRandLigTransform();

    ////////////////////////////////////////
    // Public methods
    ////////////////

 protected:
    ////////////////////////////////////////
    // Protected methods
    ///////////////////
    virtual void SetupTransform();  // Called by Update when model has changed
    virtual void Execute();

 private:
    ////////////////////////////////////////
    // Private methods
    /////////////////
    RbtRandLigTransform(const RbtRandLigTransform&);             // Copy constructor disabled by default
    RbtRandLigTransform& operator=(const RbtRandLigTransform&);  // Copy assignment disabled by default

 protected:
    ////////////////////////////////////////
    // Protected data
    ////////////////

 private:
    ////////////////////////////////////////
    // Private data
    //////////////
    RbtRand& m_rand;  // keep a reference to the singleton random number generator
    RbtBondList m_rotableBonds;
};

// Useful typedefs
typedef SmartPtr<RbtRandLigTransform> RbtRandLigTransformPtr;  // Smart pointer

#endif  //_RBTRANDLIGTRANSFORM_H_
