SolventFlexData.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/
 ***********************************************************************/
 
// Manages flexibility data for solvent
#ifndef _RBTSOLVENTFLEXDATA_
#define _RBTSOLVENTFLEXDATA_
 
#include "rxdock/LigandFlexData.h"
 
namespace rxdock {
 
class SolventFlexData : public LigandFlexData {
public:
  // Probability of solvent being visible
  static const std::string &_OCCUPANCY;
  // Nominal step size for mutating the occupancy variable
  static const std::string &_OCCUPANCY_STEP;
  SolventFlexData(DockingSite *pDockSite);
  virtual void Accept(FlexDataVisitor &v) { v.VisitSolventFlexData(this); }
 
private:
  SolventFlexData();
};
 
} // namespace rxdock
 
#endif //_RBTSOLVENTFLEXDATA_