GPFFCrossDock.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/
 ***********************************************************************/
 
// GPFFCrossDock Class. GPFFCrossDock represents a fitness function
// valid for the CGP. It is used to train with the CrossDock set.
 
#ifndef _RBT_GPFFCROSSDOCK_H_
#define _RBT_GPFFCROSSDOCK_H_
 
#include "rxdock/Rand.h"
#include "rxdock/geneticprogram/GPFitnessFunction.h"
#include "rxdock/geneticprogram/GPGenome.h"
#include "rxdock/geneticprogram/GPTypes.h"
// #include <cmath>
 
namespace rxdock {
 
namespace geneticprogram {
 
class GPFFCrossDock : public GPFitnessFunction {
public:
  static const std::string _CT;
 
  void ReadTables(std::istream &, ReturnTypeArray &, ReturnTypeArray &);
  double CalculateFitness(GPGenomePtr, ReturnTypeArray &, ReturnTypeArray &,
                          double, bool);
  double CalculateFitness(GPGenomePtr, ReturnTypeArray &, ReturnTypeArray &,
                          bool);
 
private:
  void CreateRandomCtes(int);
  std::vector<double> ctes;
};
 
// Useful typedefs
typedef SmartPtr<GPFFCrossDock> GPFFCrossDockPtr; // Smart pointer
typedef std::vector<GPFFCrossDockPtr>
    GPFFCrossDockList; // Vector of smart pointers
typedef GPFFCrossDockList::iterator GPFFCrossDockListIter;
typedef GPFFCrossDockList::const_iterator GPFFCrossDockListConstIter;
 
} // namespace geneticprogram
 
} // namespace rxdock
 
#endif //_GPFFCrossDock