ChromPositionElement.h

/***********************************************************************
 * 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/
 ***********************************************************************/
 
// Chromosome element for model centre of mass and orientation
#ifndef RBTCHROMPOSITIONELEMENT_H_
#define RBTCHROMPOSITIONELEMENT_H_
 
#include "rxdock/ChromElement.h"
#include "rxdock/ChromPositionRefData.h"
#include "rxdock/Rand.h"
 
namespace rxdock {
 
class ChromPositionElement : public ChromElement {
public:
  // Class type string
  static const std::string _CT;
 
  RBTDLL_EXPORT
  ChromPositionElement(const Model *pModel, const DockingSite *pDockSite,
                       double transStepSize, // Angstroms
                       double rotStepSize,   // Radians
                       ChromElement::eMode transMode = ChromElement::FREE,
                       ChromElement::eMode rotMode = ChromElement::FREE,
                       double maxTrans = 0.0, // Angstroms
                       double maxRot = 0.0);  // radians
  virtual ~ChromPositionElement();
  virtual void Reset();
  virtual void Randomise();
  virtual void Mutate(double relStepSize);
  virtual void SyncFromModel();
  virtual void SyncToModel();
  virtual ChromElement *clone() const;
  virtual int GetLength() const { return m_spRefData->GetLength(); }
  virtual int GetXOverLength() const { return m_spRefData->GetXOverLength(); }
  virtual void GetVector(std::vector<double> &v) const;
  virtual void GetVector(XOverList &v) const;
  virtual void SetVector(const std::vector<double> &v, int &i);
  virtual void SetVector(const XOverList &v, int &i);
  virtual void GetStepVector(std::vector<double> &v) const;
  virtual double CompareVector(const std::vector<double> &v, int &i) const;
  virtual void Print(std::ostream &s) const;
 
  // Returns a standardised rotation angle in the range [-M_PI, +M_PI}
  // This function operates in radians
  static double StandardisedValue(double rotationAngle);
 
protected:
  // For use by clone()
  ChromPositionElement(ChromPositionRefDataPtr spRefData, const Coord &com,
                       const Euler &orientation);
  ChromPositionElement();
  void RandomiseCOM();
  void RandomiseOrientation();
  void MutateCOM(double relStepSize);
  void MutateOrientation(double relStepSize);
  void CorrectTetheredCOM();
  void CorrectTetheredOrientation();
 
private:
  ChromPositionRefDataPtr m_spRefData; // Fixed reference data
  Coord m_com;                         // Centre of mass genotype value
  Euler m_orientation;                 // Euler angle orientation genotype value
};
 
} // namespace rxdock
 
#endif /*RBTCHROMPOSITIONELEMENT_H_*/