registry.h

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/* registry.h
 * 
 * Copyright (C) 2009 Marcel Schumann
 * 
 * This file is part of QuEasy -- A Toolbox for Automated QSAR Model
 * Construction and Validation.
 * QuEasy is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation; either version 3 of the License, or (at
 * your option) any later version.
 * 
 * QuEasy is distributed in the hope that it will be useful, but
 * WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
 * General Public License for more details.
 * 
 * You should have received a copy of the GNU General Public License
 * along with this program; if not, see <http://www.gnu.org/licenses/>.
 */

#ifndef QSAR_REGISTRY
#define QSAR_REGISTRY

#ifndef MODEL_FACTORY_H
#include <BALL/QSAR/modelFactory.h>
#endif

#include <map>

#ifdef BALL_HAS_LIBSVM
# include <BALL/QSAR/libsvmModel.h>
#endif

namespace BALL
{
  namespace QSAR
  {
    class QSARData;

    typedef Model* (*CreateMethod) (const QSARData& q);
    typedef Model* (*CreateKernel1) (const QSARData& q, int k, double p1, double p2);
    typedef Model* (*CreateKernel2) (const QSARData& q, String s1, String s2);
    
    class Registry;
    
    class BALL_EXPORT RegistryEntry
    {
      public:
      
        RegistryEntry(bool k, bool r, String n, String ab, CreateMethod c0);
        
        RegistryEntry(bool k, bool r, String n, String ab, CreateKernel1 c1, CreateKernel2 c2);
        
        RegistryEntry(const RegistryEntry& entry);
        
        ~RegistryEntry();
        
        const std::map<uint,String>* getStatistics();
        String getStatName(int s);

        bool kernel;
        bool regression; // regression or classification?!
        bool latent_variables; // is this a latent variable model?!
        std::multiset<int> optimizableParameters;
        //bool optimizable;
        String name; // name of the Model
        String name_abreviation;
        CreateMethod create;
        CreateKernel1 createKernel1;
        CreateKernel2 createKernel2;
        vector<String> parameterNames;
        vector<double> parameterDefaults;
        Registry* getRegistry();
        
      private:
        Registry* registry_;
        
        friend class Registry;
    };
    
    
    typedef std::map<int,RegistryEntry>::iterator RegistryEntryIterator;
    
    class BALL_EXPORT Registry
    {
      public:
        Registry();

        ~Registry();
        
        double default_kernel_par1;
        
        double default_kernel_par2;
        
        double default_rbf_par;
        
        int default_k;
        
        int default_no_permutations;
        
        int default_no_boostrap_samples;
        
        double default_valdition_fraction;
        
        int default_nested_folds;
        
        double default_correlation_cutoff;
        
        double default_gridsearch_stepwidth;
        int default_gridsearch_recursion;
        int default_gridsearch_steps;
        double default_gridsearch_par1_start;
        double default_gridsearch_par2_start;
        
        void addEntry(RegistryEntry entry, int uniqueID);
        
        RegistryEntry* getEntry(String model_name);
        
        RegistryEntry* getEntry(int ID);
        
        int getModelNo(String model_name);
        
        String getClassificationStatisticName(uint no);
        String getRegressionStatisticName(uint no);
        String getFeatureSelectionName(uint no);
        String getValidationName(uint no);
        const std::map<uint,String>* getClassificationStatistics();
        const std::map<uint,String>* getRegressionStatistics();
        
        RegistryEntryIterator beginEntry();
        
        RegistryEntryIterator endEntry();
        
        
      private:
        std::map<int,RegistryEntry> registered_models;
        
        std::map<String,int> model_map;
        
        std::map<uint,String> classification_statistics;
        std::map<uint,String> regression_statistics;
        std::map<uint,String> feature_selection_names;
        std::map<uint,String> validation_names;
        
        friend class RegistryEntry;
    };
    

  }
}

#endif // QSAR_REGISTRY